diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 50ea257f70ab4a2a4f36f9abcf1ad5d385f60839..0c1a8967b8685fa24d4a55754bfb6ea957a78adc 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -3,17 +3,20 @@
###############################################################################
# docker image containing Developlement Tools and the current Intel compilers based on CentOS 7 with cmake
-image: iffregistry.fz-juelich.de/docker-images/centos7-intel-compilers/extended_intel2016
+#image: iffregistry.fz-juelich.de/docker-images/centos7-intel-compilers/extended_intel2016
+image: iffregistry.fz-juelich.de/docker-images/centos8-intel-compilers:latest-ipython3
before_script:
# set +e prevents sourced scripts from aborting if single commands fail (GitLab CI sets `-e` by default)
- - set +e && source compilervars.sh intel64 && set -e
+ - set +e && source compilervars.sh intel64
# set environment variables to avoind stack size issue
- export OMP_NUM_THREADS=1
- export OMP_STACKSIZE=1g
- ulimit -s unlimited
- # install pip and numpy
- - pip install numpy || curl -O https://bootstrap.pypa.io/get-pip.py && python get-pip.py && pip install numpy
+ # install numpy
+ - pip3 install numpy
+ # now reactivate `-e` setting again to stop on each error that follows
+ - set -e
stages:
- test
@@ -53,12 +56,18 @@ test:intel:
script:
# test if dependencies are working
- echo 'do some tests here'
+ - which cmake
- which ifort
- which mpiifort
- which gfortran
- which profmerge
- which codecov || which Codecov
+ #- which python && python --version
+ - which python3 && python3 --version
+ #- which pip && pip --version
+ - which pip3 && pip3 --version
# needs to be implemented (tests for dependencies e.g. MPI, OpenMP, LAPACK, etc.)
+ - df -h /dev/shm # check if shm is big enough (https://software.intel.com/content/www/us/en/develop/documentation/mpi-developer-guide-linux/top/troubleshooting/problem-mpi-limitation-for-docker.html)
- cd tests/unit_tests/test_parallel && ./run_parallel_tests.sh
###############################################################################
diff --git a/cmake/source_list_KKRhost.txt b/cmake/source_list_KKRhost.txt
index e1b1f80333752b0ceeb0b4c6991d8fd86644d526..b592b8c7d9c2bd2edbefb18fcc13801344533fba 100644
--- a/cmake/source_list_KKRhost.txt
+++ b/cmake/source_list_KKRhost.txt
@@ -108,6 +108,7 @@ add_library(lib_common STATIC
source/common/beshank.f90
source/common/wronskian.f90
source/common/mathtools.f90
+ source/common/bfield.f90
)
# disable cmake auto add of 'lib' prefix to .so file
SET_TARGET_PROPERTIES(lib_common PROPERTIES PREFIX "")
@@ -367,6 +368,7 @@ add_library(lib_kkrhost STATIC
source/KKRhost/testdim.f90
source/KKRhost/tmat_newsolver.F90
source/KKRhost/tmatimp_newsolver.F90
+ source/KKRhost/torque.f90
source/KKRhost/vadd.f90
source/KKRhost/veq.f90
source/KKRhost/vinterface.f90
diff --git a/source/KKRhost/interpolate_poten.f90 b/source/KKRhost/interpolate_poten.f90
index 6d03dfcc74fe3cfff8961df8f99fdaea2b82c6b3..3ccdd09929ad1b87f8b9d9b005318e600d2a0652 100644
--- a/source/KKRhost/interpolate_poten.f90
+++ b/source/KKRhost/interpolate_poten.f90
@@ -41,11 +41,11 @@ contains
integer, dimension (0:ipand, natyp), intent (in) :: ircut !! R points of panel borders
integer, dimension (0:ntotd, natyp), intent (in) :: ipan_intervall !!
real (kind=dp), dimension (irm, natyp), intent (in) :: r !!
- real (kind=dp), dimension (irm, nspotd), intent (in) :: visp !!
- real (kind=dp), dimension ((irm-irnsd):irm, (lpot+1)**2, nspotd), intent (in) :: vins !!
+ real (kind=dp), dimension (irm, nspotd), intent (in) :: visp !! spherical part of the input potential
+ real (kind=dp), dimension ((irm-irnsd):irm, (lpot+1)**2, nspotd), intent (in) :: vins !! non-spherical part of the input potential
! .. Output variables
- real (kind=dp), dimension (irmdnew, (lpot+1)**2, nspotd), intent (out) :: vinsnew !!
+ real (kind=dp), dimension (irmdnew, (lpot+1)**2, nspotd), intent (out) :: vinsnew !! output containing spherical and non-spherical parts!!!
! .. Local variables
integer :: i1, ipot, ipotm, imin, imax, ip, ir, lm1, ispin, iminnew, imaxnew, ir2
diff --git a/source/KKRhost/main0.F90 b/source/KKRhost/main0.F90
index b53aca49136d9c378a2bc932e3ecf0ba93da1b21..023498f6842df8bb4f244c4ed15e80e21ab5295c 100644
--- a/source/KKRhost/main0.F90
+++ b/source/KKRhost/main0.F90
@@ -72,7 +72,7 @@ module mod_main0
iesemicore, idosemicore
!real(kind=dp)
public :: tk, fcm, e2in, emin, emax, alat, rmax, gmax, r_log, rcutz, rcutxy, qbound, vconst, hfield, mixing, abasis, bbasis, &
- cbasis, efermi, eshift, tksemi, tolrdif, alatnew, volume0, emusemi, ebotsemi, fsemicore, lambda_xc
+ cbasis, efermi, eshift, tksemi, tolrdif, alatnew, volume0, emusemi, ebotsemi, fsemicore
!character
public :: solver, i12, i13, i19, i25, i40
!logicals
@@ -84,10 +84,10 @@ module mod_main0
inipol, ixipol, refpot, ntcell, iqcalc, iofgij, jofgij, atomimp, ijtabsh, ijtabsym, npan_tot, ijtabcalc, npan_eq_at, npan_log_at, &
ijtabcalc_i, ish, jsh, ilm_map, kfg, atom, ezoa, lmsp, lcore, icleb, ircut, llmsp, lmsp1, kaoez, ifunm, ifunm1, ititle, icheck, &
ipan_intervall, jend, kmrot, ncpa, itcpamax, noq, iqat, icpa, hostimp, zrel, jwsrel, irshift, nrrel, ntldau, idoldau, itrunldau, &
- kreadldau, lopt, itldau, lly, irrel
+ kreadldau, lopt, itldau, lly, irrel, ibfield, ibfield_constr, ibfield_itscf0, ibfield_itscf1
!real
public :: vbc, zperight, zperleft, recbv, bravais, rsymat, a, b, wg, gsh, zat, rmt, rws, vref, mtfac, rmtnew, rmtref, &
- rmtrefat, fpradius, socscale, rmesh, s, rr, drdi, dror, cleb, visp, cscl, rnew, ratom, ecore, tleft, tright, socscl, &
+ rmtrefat, fpradius, socscale, rmesh, s, rr, drdi, dror, cleb, visp, cscl, rnew, ratom, ecore, tleft, tright, socscl, lambda_xc, &
rbasis, rclsimp, cmomhost, rpan_intervall, rs, yrg, vins, rcls, rrot, qmtet, qmphi, qmgam, qmgamtab, qmphitab, qmtettab, cpatol, &
conc, fact, vtrel, btrel, rmrel, drdirel, r2drdirel, thesme, thetas, thetasnew, ueff, jeff, erefldau, wldau, uldau
!complex
@@ -95,7 +95,7 @@ module mod_main0
!character
public :: txc
!logical
- public :: vacflag, para, symunitary, emeshfile
+ public :: vacflag, para, symunitary, emeshfile, lbfield, lbfield_constr, lbfield_all, lbfield_trans, lbfield_mt, ltorque
! ------------- < arrays < -------------
@@ -106,7 +106,7 @@ module mod_main0
integer :: kxc = 2 !! Type of xc-potential 0=MJW 1=vBH 2=VWN 3=PW91 4=PBE 5=PBEsol
integer :: igf = 0 !! Do not print or print (0/1) the KKRFLEX_* files
integer :: icc = 0 !! Enables the calculation of off-diagonal elements of the GF.(0=SCF/DOS; 1=cluster; -1=custom)
- integer :: ins = 2 !! 0 (MT), 1(ASA), 2(Full Potential)
+ integer :: ins = 2 !! 0 (MT), 1(ASA), 2(Full Potential)
integer :: irm !! Maximum number of radial points
integer :: ipe = 0 !! Not real used, IPFE should be 0
integer :: ipf = 0 !! Not real used, IPFE should be 0
@@ -202,7 +202,6 @@ module mod_main0
real (kind=dp) :: emusemi = 0.0_dp !! Top of semicore contour in Ryd.
real (kind=dp) :: ebotsemi = -0.50_dp !! Bottom of semicore contour in Ryd
real (kind=dp) :: fsemicore = 0.00_dp !! Initial normalization factor for semicore states (approx. 1.)
- real (kind=dp) :: lambda_xc = 1.0_dp !! Scale magnetic moment (0 < Lambda_XC < 1, 0=zero moment, 1= full moment)
character (len=10) :: solver = 'BS ' !! Type of solver
character (len=40) :: i12 = ' ' !! File identifiers
character (len=40) :: i13 = 'potential ' !! Potential file name
@@ -286,6 +285,7 @@ module mod_main0
real (kind=dp), dimension (:), allocatable :: rmtrefat
real (kind=dp), dimension (:), allocatable :: fpradius !! R point at which full-potential treatment starts
real (kind=dp), dimension (:), allocatable :: socscale !! Spin-orbit scaling
+ real (kind=dp), dimension (:), allocatable :: lambda_xc !! Scale magnetic moment (0 < Lambda_XC < 1, 0=zero moment, 1= full moment)
real (kind=dp), dimension (:, :), allocatable :: rmesh !! Radial mesh ( in units a Bohr)
real (kind=dp), dimension (:, :), allocatable :: s
real (kind=dp), dimension (:, :), allocatable :: rr !! Set of real space vectors (in a.u.)
@@ -413,7 +413,22 @@ module mod_main0
! -------------------------------------------------------------------------
! LDA+U LDA+U LDA+U
! -------------------------------------------------------------------------
+ ! -------------------------------------------------------------------------
+ ! Non-collinear magnetic field and constraining field
+ ! -------------------------------------------------------------------------
+ logical :: lbfield ! external magnetic field (turned on via runoption <noncobfield>) non-collinear magnetic field
+ logical :: lbfield_constr ! constraining fields (turned on via runoption <noncobfield>) non-collinear magnetic field
+ logical :: lbfield_all ! apply same field to all atoms (True) or individual fields to each atom
+ logical :: lbfield_trans ! apply only transversal field
+ logical :: lbfield_mt ! apply same field to all atoms (True) or individual fields to each atom
+ logical :: ltorque ! apply same field to all atoms (True) or individual fields to each atom
+ integer :: ibfield ! spin (0), orbital (1), spin+orbial (2) fields
+ integer :: ibfield_constr ! type of contraint (0 = torque, 1 = magnetic moment)
+ integer :: ibfield_itscf0 ! start magnetic field at iteration itscf0
+ integer :: ibfield_itscf1 ! stop applying magnetic field after iteration itscf1
+ ! -------------------------------------------------------------------------
! Lloyds formula
+ ! -------------------------------------------------------------------------
integer :: lly = 0 !! LLY <> 0 : apply Lloyds formula
complex (kind=dp) :: deltae = (1.0e-5_dp, 0.0_dp) !! Energy difference for numerical derivative
@@ -456,7 +471,8 @@ contains
use :: mod_version, only: version1, version2, version3, version4
use :: mod_version_info, only: serialnr, version_print_header
use :: mod_md5sums, only: get_md5sums, md5sum_potential, md5sum_shapefun
- use :: mod_wunfiles, only: wunfiles
+ use :: mod_bfield, only: bfield, init_bfield
+ use :: mod_wunfiles, only: wunfiles, t_params
use :: mod_types, only: t_imp, t_inc, init_params_t_imp, init_t_imp
use :: memoryhandling, only: memocc, allocate_cell, allocate_cpa, allocate_soc, allocate_ldau, allocate_magnetization, allocate_potential, &
allocate_energies, allocate_relativistic, allocate_clusters, allocate_expansion, allocate_mesh, allocate_pannels, allocate_misc, &
@@ -572,7 +588,8 @@ contains
fpradius,tleft,tright,rbasis,socscale,cscl,socscl,solver,i12,i13,i19,i25,i40, &
txc,drotq,ncpa,itcpamax,cpatol,noq,iqat,icpa,kaoez,conc,kmrot,qmtet,qmphi, &
kreadldau,lopt,ueff,jeff,erefldau,invmod,verbosity,MPI_scheme, &
- special_straight_mixing)
+ special_straight_mixing,lbfield,lbfield_constr,lbfield_all,lbfield_trans, &
+ lbfield_mt,ltorque,ibfield,ibfield_constr,ibfield_itscf0,ibfield_itscf1)
! Some consistency checks
if ((krel<0) .or. (krel>1)) stop ' set KREL=0/1 (non/fully) relativistic mode in the inputcard'
@@ -1261,6 +1278,10 @@ contains
call create_newmesh(natyp,irmd,ipand,irid,ntotd,nfund,ncheb,ntotd*(ncheb+1), &
nspin,rmesh,irmin,ipan,ircut,r_log,npan_log,npan_eq,npan_log_at,npan_eq_at, &
npan_tot,rnew,rpan_intervall,ipan_intervall,ncelld,ntcell,thetas,thetasnew)
+ ! init bfield parameters (stored in a type_bfield, which is given to wunfiles and t_params)
+ call init_bfield(bfield,natyp,lbfield,lbfield_constr,lbfield_all,lbfield_trans,lbfield_mt,ltorque, &
+ ibfield,ibfield_constr,ibfield_itscf0,ibfield_itscf1,npan_log,npan_eq,ncheb,ntotd,nfund,ncelld,lmax, &
+ iend,ntcell,ipan_intervall,ifunm1,icleb,cleb(:,1),thetasnew)
end if
call wunfiles(npol, npnt1, npnt2, npnt3, ielast, tk, emin, emax, ez, wez, efermi, npolsemi, n1semi, n2semi, n3semi, iesemicore, tksemi, ebotsemi, emusemi, fsemicore, vins, &
@@ -1273,7 +1294,7 @@ contains
hostimp, gsh, ilm_map, imaxsh, idoldau, itrunldau, ntldau, lopt, itldau, ueff, jeff, erefldau, uldau, wldau, phildau, iemxd, irmind, irmd, nspotd, npotd, nembd1, lmmaxd, &
ipand, nembd2, lmax, ncleb, naclsd, nclsd, lm2d, lmax+1, mmaxd, nrd, nsheld, naez/nprincd, natomimpd, nspind, irid, nfund, ncelld, lmxspd, ngshd, krel, ntotd, ncheb, &
npan_log, npan_eq, npan_log_at, npan_eq_at, r_log, npan_tot, rnew, rpan_intervall, ipan_intervall, nspindd, thetasnew, socscale, tolrdif, lly, deltae, rclsimp, verbosity, MPI_scheme, &
- special_straight_mixing )
+ special_straight_mixing,bfield )
if (write_pkkr_input) then ! fswrt
call write_tbkkr_files(lmax, nemb, ncls, natyp, naez, ielast, ins, alat, & ! fswrt
@@ -1423,6 +1444,7 @@ contains
imt1 = ircut(1, ih)
irc1 = irc(ih)
irmin1 = irmin(ih)
+ ! write(*,'("imt1, irc1, irmin1 = ",10i4)') imt1, irc1, irmin1
do ispin = 1, nspin
! shift potential spin dependent
diff --git a/source/KKRhost/main1c.F90 b/source/KKRhost/main1c.F90
index 6452237519e26c3d68a71e97e8fd57815029e825..071b4eda8e0d748580d9e07e23aef61c159a7654 100644
--- a/source/KKRhost/main1c.F90
+++ b/source/KKRhost/main1c.F90
@@ -65,6 +65,7 @@ contains
use mod_cinit, only: cinit
use mod_rinit, only: rinit
use mod_mixnocospin, only: spinmix_noco
+ use mod_bfield, only: save_bconstr ! MdSD: constraining fields
! array dimensions
use global_variables, only: iemxd, mmaxd, krel, lmaxd, natypd, npotd, irmd, nrmaxd, lmpotd, nspotd, naezd, ncleb, lm2d, ipand, &
nfund, ntotd, mmaxd, ncelld, irmind, nspind, nspotd, irid, irnsd, knosph, korbit, lmmaxd, lmxspd, lpotd, wlength
@@ -117,6 +118,7 @@ contains
real (kind=dp), dimension (krel*20+(1-krel), npotd) :: ecorerel !! for a given (n,l) state the core energies corresponding first/second KAPPA value, AVERAGED over \mu's These values are written out to the potential file (routine <RITES>), but the read in (routine <STARTB1>) updates the ECORE array
real (kind=dp), dimension (2, natypd) :: angles_new ! output directions of the nonco magnetic moments
real (kind=dp), dimension(natypd) :: totmoment ! size of the output magnetic moments
+ real (kind=dp), dimension(4, natypd) :: bconstr ! MdSD: constraining fields
real (kind=dp), dimension (0:lmaxd+1, natypd, 2) :: charge
real (kind=dp), dimension (mmaxd, mmaxd, nspind, natypd) :: wldauold
complex (kind=dp), dimension (iemxd) :: df
@@ -205,6 +207,7 @@ contains
angles_new = 0.0_dp
totmoment = 0.0_dp
espv(:, :) = 0.0_dp
+ bconstr(:,:) = 0.0_dp ! MdSD: constraining fields
call rinit(natyp, denefat)
! Consistency check
@@ -395,7 +398,7 @@ contains
call interpolate_poten(lpotd, irmd, irnsd, natyp, ipand, lmpotd, nspotd, ntotd, ntotd*(ncheb+1), nspin, rmesh, irmin, irws, ircut, vins, visp, npan_log_at, npan_eq_at, &
npan_tot, rnew, ipan_intervall, vinsnew)
- end if !(.not. use_Chebychev_solver)
+ end if !( use_Chebychev_solver)
! find boundaries for atom loop (MPI parallelization level)
@@ -494,8 +497,10 @@ contains
call rhovalnew(ldorhoef, ielast, nsra, nspin, lmax, ez, wez, zat(i1), socscale(i1), cleb(1,1), icleb, iend, &
ifunm1(1,icell), lmsp1(1,icell), ncheb, npan_tot(i1), npan_log_at(i1), npan_eq_at(i1), rmesh(1,i1), irws(i1), &
rpan_intervall(0,i1), ipan_intervall(0,i1), rnew(1,i1), vinsnew, thetasnew(1,1,icell), theta(i1), phi(i1), fixdir(i1), i1, &
- ipot, den(0,1,1,ipot), espv(0,ipot), rho2n1(1,1,ispin), rho2n2(1,1,ispin), muorb(0,1,i1), angles_new(:,i1), totmoment(i1), &
+ ipot, den(0,1,1,ipot), espv(0,ipot), rho2n1(1,1,ispin), rho2n2(1,1,ispin), muorb(0,1,i1), angles_new(:,i1), totmoment(i1), bconstr(:,i1), &
idoldau, lopt(i1), wldau(1,1,1,i1), denmatn(1,1,1,1,i1), natyp, ispin) ! LDAU
+ ! write(*,'("i1,ispin=",3i8)') i1, ispin
+ ! write(*,'("muorb=",6es16.8)') muorb(:,:,i1)
#ifdef CPP_TIMING
call timing_pause('main1c - rhovalnew')
#endif
@@ -692,7 +697,7 @@ contains
! reset NQDOS to 1 to avoid endless communication
nqdos = 1
call mympi_main1c_comm_newsosol2(lmaxd1, lmmaxd, ielast, nqdos, npotd, natyp, lmpotd, irmd, mmaxd, den, denlm, muorb, espv, r2nef, rho2ns, denefat, denef, denmatn, &
- angles_new, totmoment, t_mpi_c_grid%mympi_comm_ie)
+ angles_new, totmoment, bconstr, t_mpi_c_grid%mympi_comm_ie)
#endif
#ifdef CPP_TIMING
@@ -703,6 +708,16 @@ contains
! do mixing of nonco angles with master rank (writes nocno_angles)out.dat file)
if (myrank==master) call spinmix_noco(t_inc%i_iteration, natyp, theta, phi, fixdir, angles_new, totmoment, 13)
+ ! MdSD: constraining fields
+ if (t_params%bfield%lbfield_constr) then
+ if (myrank==master) call save_bconstr(natyp,bconstr,t_params%bfield%bfield_constr)
+#ifdef CPP_MPI
+ call mpi_bcast(t_params%bfield%bfield_constr, 3*natyp, mpi_double_precision, master, mpi_comm_world, ierr)
+#endif
+ end if
+ ! ----------------------------------------------------------------------
+
+
end if ! new spin-orbit solver
close (70) ! gmat file
@@ -727,6 +742,8 @@ contains
call timing_start('main1c - serial part')
#endif
+
+
! In case of Lloyds formula renormalize valence charge
if (lly>0) then
lmaxp1 = lmax
@@ -738,7 +755,6 @@ contains
! NATYP loop for summed charge, spin and orbital moments
! ----------------------------------------------------------------------
chrgsemicore = 0.0_dp
- muorb(lmaxd1+1, :, :) = 0.0_dp ! sum of all l-channels (including lmaxd1 for ns contribution)
eu(:) = 0_dp
edc(:) = 0_dp
do i1 = 1, natyp
@@ -760,12 +776,10 @@ contains
!----------------------------------------------------------------------------
! Orbital magnetic moments
!----------------------------------------------------------------------------
- if (krel==1) then
- do ispin = 1, 3
- do l = 0, lmax + 1
- muorb(lmaxd1+1, ispin, i1) = muorb(lmaxd1+1, ispin, i1) + muorb(l, ispin, i1)
- end do
- end do
+ ! MdSD: this fixed some strange serial & MPI bug
+ if ((krel+korbit)==1) then
+ muorb(0:lmaxd1, 3, i1) = sum(muorb(0:lmaxd1, 1:2, i1), dim=2)
+ muorb(lmaxd1+1, 1:3, i1) = sum(muorb(0:lmaxd1, 1:3, i1), dim=1) ! sum of all l-channels (including lmaxd1 for ns contribution)
end if
end do
! ----------------------------------------------------------------------
diff --git a/source/KKRhost/main2.F90 b/source/KKRhost/main2.F90
index 5ebe04f8901b9def58c8e820ea3752d7f3298593..771def9c6d8f205d0c4507aedb4bd4cf69bd94f7 100644
--- a/source/KKRhost/main2.F90
+++ b/source/KKRhost/main2.F90
@@ -558,9 +558,10 @@ contains
if (use_spherical_potential_only) vons(1:irmd, 2:lmpot, 1:npotd) = 0.0_dp
! Recalculate XC-potential with zero spin density for magn. moment scaling
+ ! MdSD: now atom-dependent
vxcnm(:, :, :) = 0.0_dp ! Initialize
excnm(:, :) = 0.0_dp
- if (abs(lambda_xc-1.0_dp)>eps .and. nspin==2) then
+ if (any(abs(lambda_xc-1.0_dp)>eps) .and. nspin==2) then
rho2nsnm(:, :, :, 1) = rho2ns(:, :, :, 1) ! Copy charge density
rho2nsnm(:, :, :, 2) = 0.0_dp ! Set spin density to zero
call vxcdrv(excnm, kte, kxc, lpot, nspin, 1, natyp, rho2nsnm, vxcnm, rmesh, drdi, &
@@ -572,12 +573,17 @@ contains
excdiff = excdiff + exc(lm, i1) - excnm(lm, i1)
end do
end do
- write (1337, *) 'LAMBDA_XC=', lambda_xc, 'EXCDIF=', excdiff
+ write (1337, *) 'LAMBDA_XC=', lambda_xc(1), 'EXCDIF=', excdiff
end if
-
! Add xc-potential with magn. part weighted by lambda_xc
- vons(:, :, :) = vons(:, :, :) + lambda_xc*vxcm(:, :, :) + (1.0_dp-lambda_xc)*vxcnm(:, :, :)
- exc(:, :) = lambda_xc*exc(:, :) + (1.0_dp-lambda_xc)*excnm(:, :)
+ do i1 = 1, natyp
+ write (1337, *) 'ATOM=', i1, 'LAMBDA_XC=', lambda_xc(i1)
+ do i2 = 1, nspin
+ ipot = nspin*(i1-1) + i2
+ vons(:, :, ipot) = vons(:, :, ipot) + lambda_xc(i1)*vxcm(:, :, ipot) + (1.0_dp-lambda_xc(i1))*vxcnm(:, :, ipot)
+ end do
+ exc(:, i1) = lambda_xc(i1)*exc(:, i1) + (1.0_dp-lambda_xc(i1))*excnm(:, i1)
+ end do
if (write_potential_tests) then ! bauer
diff --git a/source/KKRhost/mixnocospin.f90 b/source/KKRhost/mixnocospin.f90
index bf5c23c48462dfe09df8ba4234ae863fdf177ecd..ed9878c84c5e2f74440f22caff76e5c838d81d1a 100644
--- a/source/KKRhost/mixnocospin.f90
+++ b/source/KKRhost/mixnocospin.f90
@@ -24,7 +24,7 @@ contains
use mod_datatypes, only: dp
use mod_constants, only: pi
use mod_runoptions, only: use_broyden_spinmix, write_angles_alliter, disable_print_serialnumber, fix_nonco_angles, decouple_spin_cheby
- use global_variables, only: qbound_spin
+ use global_variables, only: qbound_spin, angles_cutoff !! MdSD: criterion to fix angles (see also rhovalnew)
use mod_version_info, only: version_print_header
use mod_wunfiles, only: t_params
implicit none
@@ -96,11 +96,16 @@ contains
! keep the old angles
write (iounit, *) t_params%theta(i1)/pi*180.0_dp, t_params%phi(i1)/pi*180.0_dp, t_params%fixdir(i1)
else
- ! update angles
- write (iounit, *) angles_new(1, i1)/pi*180.0_dp, angles_new(2, i1)/pi*180.0_dp, t_params%fixdir(i1)
- ! use internal units here
- t_params%theta(i1) = angles_new(1, i1)
- t_params%phi(i1) = angles_new(2, i1)
+ ! MdSD: don't change the angles if the spin moment is too small
+ if (totmoment(i1) > angles_cutoff) then
+ ! update angles
+ write (iounit, *) angles_new(1, i1)/pi*180.0_dp, angles_new(2, i1)/pi*180.0_dp, t_params%fixdir(i1)
+ ! use internal units here
+ t_params%theta(i1) = angles_new(1, i1)
+ t_params%phi(i1) = angles_new(2, i1)
+ else
+ write (iounit, *) t_params%theta(i1)/pi*180.0_dp, t_params%phi(i1)/pi*180.0_dp, t_params%fixdir(i1)
+ end if
end if
if (write_angles_alliter) write (iounit+1, *) t_params%theta(i1)/pi*180.0_dp, t_params%phi(i1)/pi*180.0_dp, t_params%fixdir(i1)
end do
@@ -134,7 +139,7 @@ contains
use mod_datatypes, only: dp
use mod_constants, only: pi
use mod_wunfiles, only: t_params
- use global_variables, only: mixfac_broydenspin, ninit_broydenspin, memlen_broydenspin
+ use global_variables, only: mixfac_broydenspin, ninit_broydenspin, memlen_broydenspin, angles_cutoff !! MdSD: criterion to fix angles (see also rhovalnew)
use mod_runoptions, only: write_angles_alliter
use mod_broyden, only: broyden
implicit none
@@ -156,7 +161,7 @@ contains
! get number of fixed angles (we need to use the rest only for the mixing)
nfixed = 0
do i1 = 1, natyp
- if (t_params%fixdir(i1)) nfixed = nfixed + 1
+ if (t_params%fixdir(i1) .or. totmoment_atoms(i1) < angles_cutoff) nfixed = nfixed + 1
end do
! allocate working arrays
@@ -168,7 +173,7 @@ contains
! convert angles to magnetization direction vectors
ipos = 0
do i1 = 1, natyp
- if (.not. t_params%fixdir(i1)) then
+ if (.not. (t_params%fixdir(i1) .or. totmoment_atoms(i1) < angles_cutoff)) then
! we use the same vector length (i.e. the output length since we can assume that it will not change much)
! set old vector
theta = t_params%theta(i1)
@@ -193,6 +198,7 @@ contains
rms = rms + (vector(ipos,2) - vector(ipos,1))**2
end do
rms = sqrt(rms)
+ write (1337,'("spinmix_broyden: iter=",i8," ninit=",i8," rms=",es16.8)') iter, ninit_broydenspin, rms
! different alpha for simple mixing and broyden mixing steps
alpha = mixfac_broydenspin
@@ -203,7 +209,6 @@ contains
! MdSD: this line delays using Broyden
if (rms < tol .and. iter == ninit_broydenspin) ninit_broydenspin = ninit_broydenspin + 1
-
! now do Broyden mixing
call broyden (vector, vlen, alpha, rms, iter, &
ninit_broydenspin, memlen_broydenspin, vlen)
@@ -211,7 +216,7 @@ contains
! output
ipos = 0
do i1 = 1, natyp
- if (.not. t_params%fixdir(i1)) then
+ if (.not. (t_params%fixdir(i1) .or. totmoment_atoms(i1) < angles_cutoff)) then
! transform back to angles (vector(:,2) now is the output direction vector)
moment(1) = vector(1+3*ipos, 2)
moment(2) = vector(2+3*ipos, 2)
diff --git a/source/KKRhost/rhovalnew.F90 b/source/KKRhost/rhovalnew.F90
index 8688a84724cb0bc6e535f3627eb4f376ad345578..3dcf74f03ff21c90831c112a041e560e8c40ac6c 100644
--- a/source/KKRhost/rhovalnew.F90
+++ b/source/KKRhost/rhovalnew.F90
@@ -23,7 +23,7 @@ contains
!-------------------------------------------------------------------------------
subroutine rhovalnew(ldorhoef, ielast, nsra, nspin, lmax, ez, wez, zat, socscale, cleb, icleb, iend, ifunm, lmsp, ncheb, &
npan_tot, npan_log, npan_eq, rmesh, irws, rpan_intervall, ipan_intervall, rnew, vinsnew, thetasnew, theta, phi, fixdir, i1, ipot, &
- den_out, espv, rho2ns, r2nef, muorb, angles_new, totmoment, idoldau, lopt, wldau, denmatn, natyp, ispin)
+ den_out, espv, rho2ns, r2nef, muorb, angles_new, totmoment, bconstr, idoldau, lopt, wldau, denmatn, natyp, ispin)
#ifdef CPP_OMP
use :: omp_lib
@@ -43,7 +43,7 @@ contains
use_qdos, write_complex_qdos, write_pkkr_operators, write_DOS_lm, set_cheby_nospeedup, &
decouple_spin_cheby, disable_print_serialnumber, set_gmat_to_zero
use :: mod_version_info, only: version_print_header
- use :: global_variables, only: lmmaxd, iemxd, ncleb, lmxspd, irmd, ntotd, nrmaxd, lmpotd, nspotd, nfund, korbit, mmaxd, nspind
+ use :: global_variables, only: lmmaxd, iemxd, ncleb, lmxspd, irmd, ntotd, nrmaxd, lmpotd, nspotd, nfund, korbit, mmaxd, nspind, angles_cutoff
use :: mod_constants, only: czero, cvlight, cone, pi, ci
use :: mod_profiling, only: memocc
use :: mod_datatypes, only: dp
@@ -59,6 +59,9 @@ contains
use :: mod_rotatespinframe, only: rotatematrix, rotatevector
use :: mod_vllmatsra, only: vllmatsra
use :: mod_vllmat, only: vllmat
+ use :: mod_wunfiles, only: t_params
+ use :: mod_bfield, only: add_bfield
+ use :: mod_torque, only: calc_torque
implicit none
@@ -107,6 +110,7 @@ contains
real (kind=dp), dimension (irmd, lmpotd, nspin/(nspin-korbit)*(1+korbit)), intent (out) :: rho2ns
real (kind=dp), intent(out) :: totmoment
complex (kind=dp), dimension (0:lmax+1, ielast, nspin/(nspin-korbit)), intent (out) :: den_out
+ real (kind=dp), dimension (4), intent(out) :: bconstr ! MdSD: constraining field
! .. Local variables
integer :: lmmax0d !! (lmax+1)**2
@@ -128,6 +132,7 @@ contains
complex (kind=dp) :: dentemp
complex (kind=dp) :: gmatprefactor
integer, dimension (nsra*lmmaxd) :: jlk_index
+ real (kind=dp), dimension (3) :: proj ! MdSD: projection of orbital moment on local spin direction
real (kind=dp), dimension (3) :: moment
real (kind=dp), dimension (3) :: denorbmom
real (kind=dp), dimension (3) :: denorbmomns
@@ -147,7 +152,7 @@ contains
! .. Local allocatable arrays
real (kind=dp), dimension (:, :), allocatable :: qvec ! qdos ruess: q-vectors for qdos
- real (kind=dp), dimension (:, :, :), allocatable :: vins
+ real (kind=dp), dimension (:, :, :), allocatable :: vins ! vins in the new mesh!! corresponds to the vinsnew in main1c but only for the two spin channels
complex (kind=dp), dimension (:, :), allocatable :: tmatsph
complex (kind=dp), dimension (:, :), allocatable :: cdentemp
complex (kind=dp), dimension (:, :), allocatable :: rhotemp
@@ -175,6 +180,7 @@ contains
complex (kind=dp), dimension (:, :, :, :), allocatable :: vnspll1
complex (kind=dp), dimension (:, :, :, :), allocatable :: ull
complex (kind=dp), dimension (:, :, :, :), allocatable :: ullleft
+ complex (kind=dp), dimension (:, :, :), allocatable :: vnspll2
complex (kind=dp), dimension (:, :, :, :), allocatable :: rllleft
complex (kind=dp), dimension (:, :, :, :), allocatable :: sllleft
@@ -218,6 +224,9 @@ contains
use_sratrick = 0
end if
+ ! MdSD: constraining fields
+ bconstr(:) = 0.0_dp
+
irmdnew = npan_tot*(ncheb+1)
imt1 = ipan_intervall(npan_log+npan_eq) + 1
allocate (vins(irmdnew,lmpotd,nspin/(nspin-korbit)), stat=i_stat)
@@ -232,7 +241,10 @@ contains
vnspll0 = czero
allocate (vnspll1(lmmaxd,lmmaxd,irmdnew,0:nth-1), stat=i_stat)
call memocc(i_stat, product(shape(vnspll1))*kind(vnspll1), 'VNSPLL1', 'RHOVALNEW')
- vnspll0 = czero
+ vnspll1 = czero
+ allocate (vnspll2(lmmaxd,lmmaxd,irmdnew), stat=i_stat)
+ call memocc(i_stat, product(shape(vnspll2))*kind(vnspll2), 'VNSPLL2', 'RHOVALNEW')
+ vnspll2 = czero
call vllmat(1, nrmaxd, irmdnew, lmmax0d, lmmaxd, vnspll0, vins, lmpotd, cleb, icleb, iend, nspin/(nspin-korbit), zat, rnew, use_sratrick, ncleb)
!--------------------------------------------------------------------------------
@@ -479,9 +491,19 @@ contains
! contruct the spin-orbit coupling hamiltonian and add to potential
if ( .not. decouple_spin_cheby) then
call spinorbit_ham(lmax, lmmax0d, vins, rnew, eryd, zat, cvlight, socscale, nspin, lmpotd, theta, phi, ipan_intervall, &
- rpan_intervall, npan_tot, ncheb, irmdnew, nrmaxd, vnspll0, vnspll1(:,:,:,ith), '1')
+ rpan_intervall, npan_tot, ncheb, irmdnew, nrmaxd, vnspll0, vnspll2(:,:,:), '1')
+ else
+ vnspll2(:,:,:) = vnspll0(:,:,:)
+ end if
+
+ ! Add magnetic field
+ if ( t_params%bfield%lbfield .or. t_params%bfield%lbfield_constr ) then
+ imt1 = ipan_intervall(t_params%npan_log+t_params%npan_eq) + 1
+ call add_bfield(t_params%bfield,i1,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,t_params%ifunm1(:,t_params%ntcell(i1)),&
+ t_params%icleb,t_params%cleb(:,1),t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),'1',vnspll2(:,:,:), &
+ vnspll1(:,:,:,ith),t_params%bfield%thetallmat(:,:,1:irmdnew,t_params%ntcell(i1)))
else
- vnspll1(:,:,:,ith) = vnspll0(:,:,:)
+ vnspll1(:,:,:,ith) = vnspll2(:,:,:)
end if
! extend matrix for the SRA treatment
@@ -556,9 +578,18 @@ contains
! read/recalc wavefunctions left contruct the TRANSPOSE spin-orbit coupling hamiltonian and add to potential
if ( .not. decouple_spin_cheby) then
call spinorbit_ham(lmax, lmmax0d, vins, rnew, eryd, zat, cvlight, socscale, nspin, lmpotd, theta, phi, ipan_intervall, rpan_intervall, npan_tot, ncheb, irmdnew, nrmaxd, &
- vnspll0, vnspll1(:,:,:,ith), 'transpose')
+ vnspll0, vnspll2(:,:,:), 'transpose')
else
- vnspll1(:,:,:,ith) = vnspll0(:,:,:)
+ vnspll2(:,:,:) = vnspll0(:,:,:)
+ end if
+
+ ! Add magnetic field
+ if ( t_params%bfield%lbfield .or. t_params%bfield%lbfield_constr ) then
+ call add_bfield(t_params%bfield,i1,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,t_params%ifunm1(:,t_params%ntcell(i1)),&
+ t_params%icleb,t_params%cleb(:,1),t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),'transpose',vnspll2(:,:,:), &
+ vnspll1(:,:,:,ith),t_params%bfield%thetallmat(:,:,1:irmdnew,t_params%ntcell(i1)))
+ else
+ vnspll1(:,:,:,ith) = vnspll2(:,:,:)
end if
! extend matrix for the SRA treatment
vnspll(:, :, :, ith) = czero
@@ -681,13 +712,14 @@ contains
ipan_intervall,npan_tot,ncheb,irmdnew)
denlm(lm1, ie, iq, jspin) = dentemp
end do
- cdentemp(:, ith) = czero
- dentemp = czero
- cdentemp(1:irmdnew, ith) = cdenns(1:irmdnew, jspin, ith)
- call intcheb_cell(cdentemp(:,ith), dentemp, rpan_intervall, ipan_intervall, npan_tot, ncheb, irmdnew)
+ end if
+ cdentemp(:, ith) = czero
+ dentemp = czero
+ cdentemp(1:irmdnew, ith) = cdenns(1:irmdnew, jspin, ith)
+ call intcheb_cell(cdentemp(:,ith), dentemp, rpan_intervall, ipan_intervall, npan_tot, ncheb, irmdnew)
+ rho2int(jspin) = rho2int(jspin) + dentemp*df
+ if (jspin<=2) then
den(lmaxd1, ie, iq, jspin) = dentemp
- rho2int(jspin) = rho2int(jspin) + den(lmaxd1, ie, iq, jspin)*df
-
espv(0:lmaxd1, jspin) = espv(0:lmaxd1, jspin) + aimag(eryd*den(0:lmaxd1,ie,iq,jspin)*df)
end if
end do ! JSPIN
@@ -707,6 +739,10 @@ contains
! Get orbital moment
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
if (.not. decouple_spin_cheby) then
+ ! MdSD: test projection of orbital moment
+ proj(1) = cos(phi)*sin(theta)
+ proj(2) = sin(phi)*sin(theta)
+ proj(3) = cos(theta)
do iorb = 1, 3
call rhooutnew(nsra, lmax, gmatll(1,1,ie), ek, lmpotd, cone, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, rll(:,:,:,ith), & ! SLL(:,:,:,ith), ! commented out since sll is not used in rhooutnew
ull(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), cden(:,:,:,ith), cdenlm(:,:,:,ith), cdenns(:,:,ith), r2orbc(:,:,:,ith), iorb, gflle_part(:,:,ith), rpan_intervall, ipan_intervall, nspin)
@@ -721,7 +757,8 @@ contains
call intcheb_cell(cdentemp(:,ith), dentemp, rpan_intervall, ipan_intervall, npan_tot, ncheb, irmdnew)
rho2(jspin) = dentemp
- muorb(lm1, jspin) = muorb(lm1, jspin) - aimag(rho2(jspin)*df)
+ ! MdSD: projection of orbital moment on local spin direction
+ muorb(lm1, jspin) = muorb(lm1, jspin) - proj(iorb)*aimag(rho2(jspin)*df)
denorbmom(iorb) = denorbmom(iorb) - aimag(rho2(jspin)*df)
denorbmomsp(jspin, iorb) = denorbmomsp(jspin, iorb) - aimag(rho2(jspin)*df)
denorbmomlm(lm1, iorb) = denorbmomlm(lm1, iorb) - aimag(rho2(jspin)*df)
@@ -735,16 +772,11 @@ contains
end do ! lm1
end if
end do ! jspin
- ! fill summed values of orbital moment
- do jspin=1, nspin
- ! fill muorb(:,3,:) with sum of both spin channels
- muorb(0:lmaxd1, 3) = muorb(0:lmaxd1, 3) + muorb(0:lmaxd1, jspin)
- end do
- ! sum over l-channels
- do lm1 = 0, lmaxd1
- muorb(lmaxd1+1, 1:3) = muorb(lmaxd1+1, 1:3) + muorb(lm1, 1:3)
- end do
+ ! write(*,'("i1,ie,iorb=",3i8)') i1,ie,iorb
+ ! write(*,'("muorb=",6es16.8)') muorb(:,:)
+
end do ! IORB
+
end if ! .not. decouple_spin_cheby
end do ! IE loop
@@ -897,9 +929,19 @@ contains
! MPI: do these writeout/data collection steps only on master and broadcast important results afterwards
if (t_mpi_c_grid%myrank_at==master) then
+! if (myrank==master) then
#endif
! CPP_MPI
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ ! Magnetic torques
+ ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ if(t_params%bfield%ltorque) then
+ call calc_torque(i1,lmax,irmdnew,nspin,rpan_intervall,ipan_intervall,npan_tot,ncheb,theta,phi,rho2nsc,vins, &
+ t_params%ifunm1(:,t_params%ntcell(i1)), iend, t_params%icleb,t_params%cleb(:,1),&
+ t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),bconstr)
+ if (t_inc%i_write>1) write (1337,'("calc_torque: myrank=",i8," iatom=",i8," bfield_constr=",3es16.8," mspin=",es16.8)') myrank, i1, bconstr(1:3), bconstr(4)
+ end if
+ ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LDAU
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
if (idoldau==1) then
@@ -1047,7 +1089,7 @@ contains
moment(1) = aimag(rho2int(3)+rho2int(4))
moment(2) = -real(rho2int(3)-rho2int(4))
moment(3) = aimag(-rho2int(1)+rho2int(2))
-
+
totmoment = sqrt(moment(1)**2+moment(2)**2+moment(3)**2)
totxymoment = sqrt(moment(1)**2+moment(2)**2)
@@ -1073,7 +1115,8 @@ contains
angles_new(1) = thetanew
angles_new(2) = phinew
! MdSD: use new angles to correct local frame, which defines the z-component of the spin density
- if (.not.fixdir) then
+ ! MdSD: avoid rotating to the new frame and later deciding to fix the angles
+ if (.not.fixdir .and. totmoment > angles_cutoff) then
call rotatevector(rho2nsnew,rho2ns,irws,lmpotd,thetanew,phinew,theta,phi,irmd)
call rotatevector(r2nefnew,r2nef,irws,lmpotd,thetanew,phinew,theta,phi,irmd)
end if
@@ -1081,7 +1124,7 @@ contains
#ifdef CPP_MPI
end if ! (myrank==master)
-
+
! communicate den_out to all processors with the same atom number
idim = (lmax+2)*ielast*nspin/(nspin-korbit)
call mpi_bcast(den_out, idim, mpi_double_complex, master, t_mpi_c_grid%mympi_comm_at, ierr)
@@ -1104,6 +1147,8 @@ contains
call memocc(i_stat, i_all, 'VNSPLL0', 'RHOVALNEW')
i_all = -product(shape(vnspll1))*kind(vnspll1)
deallocate (vnspll1, stat=i_stat)
+ i_all = -product(shape(vnspll2))*kind(vnspll2)
+ deallocate (vnspll2, stat=i_stat)
call memocc(i_stat, i_all, 'VNSPLL1', 'RHOVALNEW')
i_all = -product(shape(vnspll))*kind(vnspll)
deallocate (vnspll, stat=i_stat)
diff --git a/source/KKRhost/rinput13.F90 b/source/KKRhost/rinput13.F90
index ce5db65a9bba6575536b0b7fc81a899e1476dd73..1876c9e1550f2319925e9d93b579b64c5e18cbba 100644
--- a/source/KKRhost/rinput13.F90
+++ b/source/KKRhost/rinput13.F90
@@ -37,7 +37,8 @@ contains
tksemi, tolrdif, emusemi, ebotsemi, fsemicore, lambda_xc, deltae, lrhosym, linipol, lcartesian, imt, cls, lmxc, irns, irws, ntcell, refpot, &
inipol, ixipol, hostimp, kfg, vbc, zperleft, zperight, bravais, rmt, zat, rws, mtfac, rmtref, rmtnew, rmtrefat, fpradius, tleft, tright, &
rbasis, socscale, cscl, socscl, solver, i12, i13, i19, i25, i40, txc, drotq, ncpa, itcpamax, cpatol, noq, iqat, icpa, kaoez, conc, kmrot, &
- qmtet, qmphi, kreadldau, lopt, ueff, jeff, erefldau, invmod, verbosity, MPI_scheme, special_straight_mixing)
+ qmtet, qmphi, kreadldau, lopt, ueff, jeff, erefldau, invmod, verbosity, MPI_scheme, special_straight_mixing,lbfield,lbfield_constr, &
+ lbfield_all,lbfield_trans,lbfield_mt,ltorque,ibfield,ibfield_constr,ibfield_itscf0,ibfield_itscf1)
use mod_profiling, only: memocc
use mod_runoptions, only: read_runoptions, print_runoptions, calc_DOS_Efermi, calc_GF_Efermi, calc_exchange_couplings, &
@@ -59,7 +60,7 @@ contains
use global_variables, only: linterface, korbit, krel, irmd, irnsd, nsheld, knosph, iemxd, nrd, knoco, kpoibz, ntrefd, natomimpd, &
nprincd, ipand, nfund, irid, ngshd, nmaxd, ishld, wlength, naclsd, ntotd, ncleb, nspind, nspindd, npotd, lmmaxd, lmgf0d, &
lassld, nembd1, irmind, nofgij, ntperd, nsatypd, nspotd, lnc, lmxspd, lm2d, nclsd, mmaxd, ncleb, kBdG, delta_BdG, pot_ns_cutoff, &
- mixfac_broydenspin, ninit_broydenspin, memlen_broydenspin, qbound_spin, nsimplemixfirst
+ mixfac_broydenspin, ninit_broydenspin, memlen_broydenspin, qbound_spin, angles_cutoff, nsimplemixfirst
implicit none
@@ -149,7 +150,6 @@ contains
real (kind=dp), intent (inout) :: emusemi !! Top of semicore contour in Ryd.
real (kind=dp), intent (inout) :: ebotsemi !! Bottom of semicore contour in Ryd
real (kind=dp), intent (inout) :: fsemicore !! Initial normalization factor for semicore states (approx. 1.)
- real (kind=dp), intent (inout) :: lambda_xc !! Scale magnetic moment (0 < Lambda_XC < 1,0=zero moment, 1= full moment)
complex (kind=dp), intent (inout) :: deltae !! LLY Energy difference for numerical derivative
logical, intent (inout) :: lrhosym
logical, intent (inout) :: linipol !! True: Initial spin polarization; false: no initial spin polarization
@@ -183,6 +183,7 @@ contains
real (kind=dp), dimension (:, :), allocatable, intent (out) :: rbasis !! Position of atoms in the unit cell in units of bravais vectors
! variables for spin-orbit/speed of light scaling
real (kind=dp), dimension (:), allocatable, intent (out) :: socscale !! Spin-orbit scaling
+ real (kind=dp), dimension (:), allocatable, intent (out) :: lambda_xc !! Scale magnetic moment (0 < Lambda_XC < 1, 0=zero moment, 1= full moment)
real (kind=dp), dimension (:, :), allocatable, intent (out) :: cscl !! Speed of light scaling
real (kind=dp), dimension (:, :), allocatable, intent (out) :: socscl
character (len=10), intent (inout) :: solver !! Type of solver
@@ -234,8 +235,17 @@ contains
real (kind=dp), dimension (:), allocatable, intent (out) :: ueff !! input U parameter for each atom
real (kind=dp), dimension (:), allocatable, intent (out) :: jeff !! input J parameter for each atom
real (kind=dp), dimension (:), allocatable, intent (out) :: erefldau !! the energies of the projector's wave functions (REAL) LDA+U
- ! ---------------------------------------------------------------------------
-
+ ! ----------------------------------------------------------------------------
+ logical , intent(out) :: lbfield ! external magnetic field (turned on via runoption <noncobfield>) non-collinear magnetic field
+ logical , intent(out) :: lbfield_constr ! constraining fields (turned on via runoption <noncobfield>) non-collinear magnetic field
+ logical , intent(out) :: lbfield_all ! apply same field to all atoms (True) or individual fields to each atom
+ logical , intent(out) :: lbfield_trans ! apply only transversal bfield
+ logical , intent(out) :: lbfield_mt ! apply magnetic field only in the muffin-tin
+ logical , intent(out) :: ltorque ! calculate magnetic torque
+ integer , intent(out) :: ibfield ! spin (0), orbital (1), spin+orbial (2) fields
+ integer , intent(out) :: ibfield_constr ! type of contraint (0 = torque, 1 = magnetic moment)
+ integer , intent(out) :: ibfield_itscf0 ! start magnetic field at iteration itscf0
+ integer , intent(out) :: ibfield_itscf1 ! stop applying magnetic field after iteration itscf1
! ----------------------------------------------------------------------------
! Local variables
! ----------------------------------------------------------------------------
@@ -247,7 +257,7 @@ contains
integer :: ndim !! Dimension for the Bravais lattice for slab or bulk (2/3)
integer :: nasoc
integer :: i, il, j, ier, ier2, i1, ii, ir, idosemicore, i_stat, i_all
- real (kind=dp) :: soscale, ctlscale
+ real (kind=dp) :: soscale, ctlscale, lambda_xc_all
real (kind=dp) :: brymix, strmix, tx, ty, tz
character (len=43) :: tshape
character (len=:), allocatable :: uio ! NCOLIO=256
@@ -929,7 +939,108 @@ contains
write (1337, *) 'Use Bogoliubov-de-Gennes formalism with initial value of Delta set to ', delta_BdG, 'Ry = ', delta_BdG*ryd*1000, 'meV'
end if
+ ! ----------------------------------------------------------------------------
+ ! Reading options for non-collinear magnetic fields and constraining fields
+ ! ----------------------------------------------------------------------------
+ lbfield=.false.
+ call ioinput('<NONCOBFIELD> ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) lbfield
+ if (ier/=0) stop 'Error reading `<NONCOBFIELD>`: check your inputcard'
+ write (111, *) '<NONCOBFIELD>= ', lbfield
+ else
+ write (111, *) 'Default <NONCOBFIELD>= ', lbfield
+ end if
+
+ lbfield_constr=.false.
+ call ioinput('<CONSTR_FIELD> ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) lbfield_constr
+ if (ier/=0) stop 'Error reading `<CONSTR_FIELD>`: check your inputcard'
+ write (111, *) '<CONSTR_FIELD>= ', lbfield_constr
+ else
+ write (111, *) 'Default <CONSTR_FIELD>= ', lbfield_constr
+ end if
+ lbfield_all=.false.
+ call ioinput('<SAME_BFIELD> ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) lbfield_all
+ if (ier/=0) stop 'Error reading `<SAME_BFIELD>`: check your inputcard'
+ write (111, *) '<SAME_BFIELD>= ', lbfield_all
+ else
+ write (111, *) 'Default <SAME_BFIELD>= ', lbfield_all
+ end if
+
+ lbfield_trans=.false.
+ call ioinput('<TRANS_BFIELD> ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) lbfield_trans
+ if (ier/=0) stop 'Error reading `<TRANS_BFIELD>`: check your inputcard'
+ write (111, *) '<TRANS_BFIELD>= ', lbfield_trans
+ else
+ write (111, *) 'Default <TRANS_BFIELD>= ', lbfield_trans
+ end if
+
+ lbfield_mt=.false.
+ call ioinput('<MT_BFIELD> ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) lbfield_mt
+ if (ier/=0) stop 'Error reading `<MT_BFIELD>`: check your inputcard'
+ write (111, *) '<MT_BFIELD>= ', lbfield_mt
+ else
+ write (111, *) 'Default <MT_BFIELD>= ', lbfield_mt
+ end if
+
+ ltorque=.false.
+ call ioinput('<TORQUE> ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) ltorque
+ if (ier/=0) stop 'Error reading `<TORQUE>`: check your inputcard'
+ write (111, *) '<TORQUE>= ', ltorque
+ else
+ write (111, *) 'Default <TORQUE>= ', ltorque
+ end if
+
+ ibfield= 0
+ call ioinput('<IBFIELD> ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) ibfield
+ if (ier/=0) stop 'Error reading `<IBFIELD>`: check your inputcard'
+ write (111, *) '<IBFIELD>= ', ibfield
+ else
+ write (111, *) 'Default <IBFIELD>= ', ibfield
+ end if
+
+ ibfield_constr= 0
+ call ioinput('<ICONSTR> ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) ibfield_constr
+ if (ier/=0) stop 'Error reading `<ICONSTR>`: check your inputcard'
+ write (111, *) '<ICONSTR>= ', ibfield_constr
+ else
+ write (111, *) 'Default <ICONSTR>= ', ibfield_constr
+ end if
+
+ ibfield_itscf0= 0
+ call ioinput('<ITBFIELD0> ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) ibfield_itscf0
+ if (ier/=0) stop 'Error reading `<ITBFIELD0>`: check your inputcard'
+ write (111, *) '<ITBFIELD0>= ', ibfield_itscf0
+ else
+ write (111, *) 'Default <ITBFIELD0>= ', ibfield_itscf0
+ end if
+
+ ibfield_itscf1= 10000
+ call ioinput('<ITBFIELD1> ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) ibfield_itscf1
+ if (ier/=0) stop 'Error reading `<ITBFIELD1>`: check your inputcard'
+ write (111, *) '<ITBFIELD1>= ', ibfield_itscf1
+ else
+ write (111, *) 'Default <ITBFIELD1>= ', ibfield_itscf1
+ end if
! ----------------------------------------------------------------------------
! Start of the reading of variables that used to be in the inc.p
!--------------------------------------------------------------------------------
@@ -1298,14 +1409,35 @@ contains
! Scale magnetic moment (0 < Lambda_XC < 1, 0=zero moment, 1= full
! moment)
- lambda_xc = 1.0_dp
+ ! MdSD: now atom dependent
+ allocate (lambda_xc(natyp), stat=i_stat)
+ call memocc(i_stat, product(shape(lambda_xc))*kind(lambda_xc), 'LAMBDA_XC', 'rinput13')
+ ! MdSD: default behavior
+ lambda_xc(1:natyp) = 1.0_dp
+ ! MdSD: check if there is atom-dependent info for xc
+ call ioinput('<BXCSCL> ', uio, 1, 7, ier)
+ if (ier==0) then
+ write (111, '(A10)') '<BXCSCL> '
+ do i = 1, natyp
+ call ioinput('<BXCSCL> ', uio, i, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) lambda_xc(i)
+ if (ier/=0) stop 'Error reading `<BXCSCL>`: check your inputcard'
+ write (111, fmt='(F6.3)') lambda_xc(i)
+ end if
+ end do
+ else
+ write (111, *) 'Default LAMBDA_XC= ', lambda_xc(1)
+ end if
+ ! MdSD: old option is used as override
call ioinput('LAMBDA_XC ', uio, 1, 7, ier)
if (ier==0) then
- read (unit=uio, fmt=*, iostat=ier) lambda_xc
+ read (unit=uio, fmt=*, iostat=ier) lambda_xc_all
if (ier/=0) stop 'Error reading `LAMBDA_XC`: check your inputcard'
- write (111, *) 'LAMBDA_XC= ', lambda_xc
+ write (111, *) 'LAMBDA_XC= ', lambda_xc_all
+ lambda_xc(1:natyp) = lambda_xc_all
else
- write (111, *) 'Default LAMBDA_XC= ', lambda_xc
+ write (111, *) 'Default LAMBDA_XC= ', lambda_xc(1)
end if
!--------------------------------------------------------------------------------
@@ -1537,9 +1669,9 @@ contains
if (ier==0) then
read (unit=uio, fmt=*, iostat=ier) set_kmesh_large
if (ier/=0) stop 'Error reading `set_kmesh_large`: check your inputcard'
- write (111, fmt='(A18,A2)') '<set_kmesh_large>=', set_kmesh_large
+ write (111, fmt='(A18,L2)') '<set_kmesh_large>=', set_kmesh_large
else
- write (111, fmt='(A26,A2)') 'Default <set_kmesh_large>=', set_kmesh_large
+ write (111, fmt='(A26,L2)') 'Default <set_kmesh_large>=', set_kmesh_large
end if
! Energy contour
@@ -2042,6 +2174,14 @@ contains
else
write (111, *) 'Default SPINMIXQBOUND= ', qbound_spin
end if
+ call ioinput('ANGLES_CUTOFF ', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) angles_cutoff
+ if (ier/=0) stop 'Error reading `ANGLES_CUTOFF`: check your inputcard'
+ write (111, *) 'ANGLES_CUTOFF= ', angles_cutoff
+ else
+ write (111, *) 'Default ANGLES_CUTOFF= ', angles_cutoff
+ end if
! do NSIMPLEMIXFIRST simple mixing iterations even for Broyden or Anderson mixing
call ioinput('NSIMPLEMIXFIRST ', uio, 1, 7, ier)
diff --git a/source/KKRhost/tmat_newsolver.F90 b/source/KKRhost/tmat_newsolver.F90
index 25e34fcb02b33ef453819c7ef1e93fb12e3c5782..9d4a327850c90b979bfc528e1432b0178c8f9945 100644
--- a/source/KKRhost/tmat_newsolver.F90
+++ b/source/KKRhost/tmat_newsolver.F90
@@ -63,6 +63,7 @@ contains
use :: mod_vllmatsra, only: vllmatsra
use :: mod_regns, only: zgeinv1
use :: mod_wronskian, only: calcwronskian
+ use :: mod_bfield, only: add_bfield
#ifdef CPP_BdG
use :: mod_ioinput, only: ioinput ! to read in something from inputcard
#endif
@@ -103,6 +104,7 @@ contains
integer :: ir, irec, use_sratrick, nvec, lm1, lm2, ie, irmdnew, i11, i_stat
integer :: lmmax0d !! size of lm-dimension without spin-doubling [ =(lmax+1)**2 ]
integer :: use_fullgmat !! use (l,m,s) coupled matrices or not for 'NOSOC' test option (1/0)
+ integer :: imt1 !! index muffin-tin radius
complex (kind=dp) :: eryd !! energy in Ry
complex (kind=dp), dimension (nspin*(lmax+1)) :: alphasph !! spherical part of alpha-matrix
! .. Local allocatable arrays
@@ -126,6 +128,7 @@ contains
complex (kind=dp), dimension (:, :, :, :), allocatable :: sll !! irregular solution of radial equation
complex (kind=dp), dimension (:, :, :, :), allocatable :: vnspll
complex (kind=dp), dimension (:, :, :, :), allocatable :: vnspll1
+ complex (kind=dp), dimension (:, :, :), allocatable :: vnspll2
complex (kind=dp), dimension (:, :, :, :), allocatable :: rllleft !! regular left solution of radial equation
complex (kind=dp), dimension (:, :, :, :), allocatable :: sllleft !! irregular left solution of radial equation
@@ -187,7 +190,7 @@ contains
! .. allocate and initialize arrays
call allocate_locals_tmat_newsolver(1, irmdnew, lmpot, nspin/(nspin-korbit), vins, aux, ipiv, tmat0, tmatll, alpha0, dtmatll, alphall, dalphall, jlk_index, nsra, lmmaxd, nth, lmax, vnspll, &
- vnspll0, vnspll1, hlk, jlk, hlk2, jlk2, tmatsph, ull, rll, sll, rllleft, sllleft)
+ vnspll0, vnspll1, vnspll2, hlk, jlk, hlk2, jlk2, tmatsph, ull, rll, sll, rllleft, sllleft)
vins(1:irmdnew, 1:lmpot, 1) = vinsnew(1:irmdnew, 1:lmpot, ipot)
if (.not.decouple_spin_cheby) vins(1:irmdnew, 1:lmpot, nspin) = vinsnew(1:irmdnew, 1:lmpot, ipot+nspin-1)
@@ -347,9 +350,26 @@ contains
if ( .not. decouple_spin_cheby) then
! Contruct the spin-orbit coupling hamiltonian and add to potential
call spinorbit_ham(lmax, lmmax0d, vins, rnew, eryd, zat, cvlight, socscale, nspin, lmpot, theta, phi, ipan_intervall, rpan_intervall, npan_tot, ncheb, irmdnew, nrmaxd, &
- vnspll0(:,:,:), vnspll1(:,:,:,ith), '1')
+ vnspll0(:,:,:), vnspll2(:,:,:), '1')
else
- vnspll1(:,:,:,ith) = vnspll0(:,:,:)
+ vnspll2(:,:,:) = vnspll0(:,:,:)
+ end if
+
+ ! Add magnetic field
+ if ( t_params%bfield%lbfield .or. t_params%bfield%lbfield_constr ) then
+ ! MdSD: constraining fields
+ if (t_inc%i_write>1) then
+ write (1337,'("tmat_newsolver: myrank=",i8," iatom=",i8)') myrank, i1
+ do ir=1,t_params%natyp
+ write (1337,'(" iatom=",i8," bfield=",3es16.8," bconstr=",3es16.8)') ir, t_params%bfield%bfield(ir,:), t_params%bfield%bfield_constr(ir,:)
+ end do
+ end if
+ imt1 = ipan_intervall(t_params%npan_log+t_params%npan_eq) + 1
+ call add_bfield(t_params%bfield,i1,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,t_params%ifunm1(:,t_params%ntcell(i1)),&
+ t_params%icleb,t_params%cleb(:,1),t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),'1',vnspll2(:,:,:), &
+ vnspll1(:,:,:,ith),t_params%bfield%thetallmat(:,:,1:irmdnew,t_params%ntcell(i1)))
+ else
+ vnspll1(:,:,:,ith) = vnspll2(:,:,:)
end if
#ifdef CPP_OMP
@@ -401,6 +421,7 @@ contains
!$omp end critical
#endif
+
! Calculate the source terms in the Lippmann-Schwinger equation
! these are spherical hankel and bessel functions
hlk(:, :, ith) = czero
@@ -610,7 +631,16 @@ contains
! Contruct the spin-orbit coupling hamiltonian and add to potential
call spinorbit_ham(lmax,lmmax0d,vins,rnew,eryd,zat,cvlight,socscale,nspin, &
lmpot,theta,phi,ipan_intervall,rpan_intervall,npan_tot,ncheb,irmdnew, &
- nrmaxd,vnspll0(:,:,:),vnspll1(:,:,:,ith),'transpose')
+ nrmaxd,vnspll0(:,:,:),vnspll2(:,:,:),'transpose')
+
+ ! Add magnetic field
+ if ( t_params%bfield%lbfield .or. t_params%bfield%lbfield_constr ) then
+ call add_bfield(t_params%bfield,i1,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,t_params%ifunm1(:,t_params%ntcell(i1)),&
+ t_params%icleb,t_params%cleb(:,1),t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),'transpose',vnspll2(:,:,:), &
+ vnspll1(:,:,:,ith),t_params%bfield%thetallmat(:,:,1:irmdnew,t_params%ntcell(i1)))
+ else
+ vnspll1(:,:,:,ith) = vnspll2(:,:,:)
+ end if
! Extend matrix for the SRA treatment
vnspll(:, :, :, ith) = czero
@@ -625,6 +655,7 @@ contains
else
vnspll(:, :, :, ith) = vnspll1(:, :, :, ith)
end if
+
! Calculate the source terms in the Lippmann-Schwinger equation
! these are spherical hankel and bessel functions
@@ -827,7 +858,7 @@ contains
! deallocate arrays
call allocate_locals_tmat_newsolver(-1,irmdnew,lmpot,nspin,vins,aux,ipiv,tmat0, &
tmatll,alpha0,dtmatll,alphall,dalphall,jlk_index,nsra,lmmaxd,nth,lmax,vnspll,&
- vnspll0,vnspll1,hlk,jlk,hlk2,jlk2,tmatsph,ull,rll,sll,rllleft,sllleft)
+ vnspll0,vnspll1,vnspll2,hlk,jlk,hlk2,jlk2,tmatsph,ull,rll,sll,rllleft,sllleft)
end subroutine tmat_newsolver
@@ -843,7 +874,7 @@ contains
!-------------------------------------------------------------------------------
subroutine allocate_locals_tmat_newsolver(allocmode,irmdnew,lmpot,nspin,vins,aux, &
ipiv,tmat0,tmatll,alpha0,dtmatll,alphall,dalphall,jlk_index,nsra,lmmaxd,nth, &
- lmax,vnspll,vnspll0,vnspll1,hlk,jlk,hlk2,jlk2,tmatsph,ull,rll,sll,rllleft,sllleft)
+ lmax,vnspll,vnspll0,vnspll1,vnspll2,hlk,jlk,hlk2,jlk2,tmatsph,ull,rll,sll,rllleft,sllleft)
use :: mod_datatypes, only: dp
use :: mod_runoptions, only: calc_exchange_couplings, write_rhoq_input, calc_wronskian
use :: mod_constants, only: czero
@@ -869,6 +900,7 @@ contains
complex (kind=dp), allocatable, dimension (:, :, :, :), intent (inout) :: vnspll
complex (kind=dp), allocatable, dimension (:, :, :), intent (inout) :: vnspll0
complex (kind=dp), allocatable, dimension (:, :, :, :), intent (inout) :: vnspll1
+ complex (kind=dp), allocatable, dimension (:, :, :), intent (inout) :: vnspll2
complex (kind=dp), allocatable, dimension (:, :, :), intent (inout) :: jlk
complex (kind=dp), allocatable, dimension (:, :, :), intent (inout) :: hlk
complex (kind=dp), allocatable, dimension (:, :, :), intent (inout) :: jlk2
@@ -897,6 +929,9 @@ contains
allocate (vnspll1(lmmaxd,lmmaxd,irmdnew,0:nth-1), stat=i_stat)
call memocc(i_stat, product(shape(vnspll1))*kind(vnspll1), 'VNSPLL1', 'allocate_locals_tmat_newsolver')
vnspll1 = czero
+ allocate (vnspll2(lmmaxd,lmmaxd,irmdnew), stat=i_stat)
+ call memocc(i_stat, product(shape(vnspll2))*kind(vnspll2), 'VNSPLL2', 'allocate_locals_tmat_newsolver')
+ vnspll2 = czero
! source terms (bessel and hankel functions)
allocate (hlk(1:nsra*(1+korbit)*(lmax+1),irmdnew,0:nth-1), stat=i_stat)
@@ -989,6 +1024,8 @@ contains
call memocc(i_stat, -product(shape(vnspll0))*kind(vnspll0), 'VNSPLL0', 'allocate_locals_tmat_newsolver')
deallocate (vnspll1, stat=i_stat)
call memocc(i_stat, -product(shape(vnspll1))*kind(vnspll1), 'VNSPLL1', 'allocate_locals_tmat_newsolver')
+ deallocate (vnspll2, stat=i_stat)
+ call memocc(i_stat, -product(shape(vnspll2))*kind(vnspll2), 'VNSPLL1', 'allocate_locals_tmat_newsolver')
deallocate (hlk, stat=i_stat)
call memocc(i_stat, -product(shape(hlk))*kind(hlk), 'HLK', 'allocate_locals_tmat_newsolver')
diff --git a/source/KKRhost/torque.f90 b/source/KKRhost/torque.f90
new file mode 100644
index 0000000000000000000000000000000000000000..99beaf42b0a0061a326893893b83c71d2d8c0d85
--- /dev/null
+++ b/source/KKRhost/torque.f90
@@ -0,0 +1,357 @@
+!-----------------------------------------------------------------------------------------!
+! Copyright (c) 2018 Peter Grünberg Institut, Forschungszentrum Jülich, Germany !
+! This file is part of Jülich KKR code and available as free software under the conditions!
+! of the MIT license as expressed in the LICENSE.md file in more detail. !
+!-----------------------------------------------------------------------------------------!
+
+!------------------------------------------------------------------------------------
+!> Summary: Calculation of the magnetic torque methods
+!> Author: Sascha Brinker
+!>
+!>
+!>
+!>
+!>
+!------------------------------------------------------------------------------------
+module mod_torque
+
+contains
+
+ !-------------------------------------------------------------------------------
+ !> Summary: Calculation of the density for the new solver
+ !> Author: Sascha Brinker
+ !> Category: KKRhost
+ !> Deprecated: False
+ !> Calculation of the magnetic torque in the new solver
+ !> The routine uses rho2nsc to calculate the magnetic moment in the global
+ !> frame from which the torque is calculated using the xc magnetic field.
+ !> The XC magnetic field is extracted from the potential (convoluted with the
+ !> shape function) thus rho2nsc has to be used instead of cden and cdenns!
+ !-------------------------------------------------------------------------------
+ subroutine calc_torque(iatom,lmax,irmdnew,nspin,rpan_intervall,ipan_intervall,npan_tot,ncheb,theta,phi,rho2nsc,vpot,ifunm,iend,icleb,cleb,thetasnew,bconstr)
+
+ use :: global_variables, only: lmmaxd, ncleb, ntotd, nfund, korbit, lmpotd
+ use :: mod_datatypes, only: dp
+ use :: mod_intcheb_cell, only: intcheb_cell
+ use :: mod_rotatespinframe, only: rotatematrix!, rotatevector
+ use :: mod_wunfiles, only: t_params
+ use :: mod_types, only: t_inc
+
+ implicit none
+
+ integer, intent (in) :: iatom
+ integer, intent (in) :: lmax !! Maximum l component in wave function expansion
+ integer, intent (in) :: irmdnew
+ integer, intent (in) :: nspin
+ real (kind=dp), dimension (0:ntotd), intent (in) :: rpan_intervall
+ integer, dimension (0:ntotd), intent (in) :: ipan_intervall
+ integer, intent (in) :: npan_tot
+ integer, intent (in) :: ncheb !! Number of Chebychev pannels for the new solver
+ real (kind=dp), intent(in) :: theta ! polar angle of the local frame
+ real (kind=dp), intent(in) :: phi ! azimuthal angle of the local frame
+ complex (kind=dp), dimension (irmdnew,lmpotd , 2*nspin), intent (in) :: rho2nsc ! complex density matrix (does not contain the shapefun!)
+ real (kind=dp), dimension (irmdnew,lmpotd ,nspin) :: vpot ! vpot in the new mesh!! corresponds to the vinsnew in main1c but only for the two spin channels and vins in rhovalnew!
+ integer , dimension (1:(2*lmax+1)**2) , intent (in) :: ifunm ! pointer array for shapefun ! Check index and dimensions!!!!!
+ integer , intent (in) :: iend ! Number of nonzero gaunt coefficients
+ integer, dimension (ncleb, 4), intent (in) :: icleb !! Pointer array
+ real (kind=dp), dimension (ncleb), intent (in) :: cleb !! GAUNT coefficients (GAUNT) ! CHECK THE DIMENSION AND HOW IT IS USED!!!
+ real (kind=dp) , dimension (irmdnew, nfund) , intent (in) :: thetasnew ! shapefun on the Cheby mesh
+ real (kind=dp) , dimension (4) , intent (out) :: bconstr ! variables to be saved
+ !------------------------------------------------------------------------------------
+ ! local variables
+ !------------------------------------------------------------------------------------
+ integer :: ispin
+ integer :: ir
+ integer :: ilm
+ integer :: i
+ integer :: j
+ integer :: lm1
+ integer :: lm2
+ integer :: lm3
+ integer :: ifun
+ integer :: imt1 ! muffin-tin radius in the new mesh
+ integer :: lmmax
+ real(kind=dp), parameter :: small = 1.d-6
+ real(kind=dp) :: tempreal
+ real(kind=dp) :: tot_mag_moment
+ double complex :: cone
+ double complex :: temp
+ double complex :: temp2
+ real(kind=dp),parameter :: rfpi=3.5449077018110318
+ real(kind=dp) :: totmag !! total magnetic moment
+ real(kind=dp) :: totmagmoment !! total magnetic moment
+ real(kind=dp) :: bfac
+ double complex,dimension(2,2) :: rho2ns_temp
+ double complex,dimension(2,2) :: vpot_tmp
+ real(kind=dp),dimension(3) :: torque ! magnetic torque
+ real(kind=dp),dimension(3) :: torque_mt ! magnetic torque calcualte from mt only
+ real(kind=dp),dimension(3) :: magdir !initial magnetization direction
+ real(kind=dp),dimension(3) :: magmoment !! magnetic moment in local frame
+ real(kind=dp),dimension(3) :: c_old
+ real(kind=dp),dimension(3) :: magdir_it
+ real(kind=dp),dimension(3) :: magdir_old
+ real(kind=dp),dimension(1:irmdnew,1:lmpotd) :: bxc
+ real(kind=dp),dimension(1:irmdnew,1:lmpotd,1:3) :: mag_den_glob ! magnetization density in in the global frame (no shapefun)
+ real(kind=dp),dimension(1:irmdnew,1:(lmax+1)**2 ,1:3) :: mag_den_convol ! magnetization density convoluted with the shapefunction
+ real(kind=dp),dimension(1:(lmax+1)**2 ,1:3) :: mag ! integrated lm-resolved magnetic moment
+ real(kind=dp),dimension(1:(lmax+1)**2 ,1:3) :: mag_mt ! integrated lm-resolved magnetic moment in the muffin-tin
+ double complex,dimension(1:irmdnew) :: integrand
+ !------------------------------------------------------------------------------------
+
+ !write(*,'(" >>>>>> entering calctorque >>>>>>>>>")')
+ if (t_inc%i_write>1) write(1337,'("===============================================================================")')
+ if (t_inc%i_write>1) write(1337,'(" Magnetic torques for atom ",i4)') iatom
+ if (t_inc%i_write>1) write(1337,'("===============================================================================")')
+
+ lmmax=(lmax+1)**2
+ cone = (1d0,0d0)
+ imt1 = ipan_intervall(t_params%npan_log+t_params%npan_eq) + 1
+
+ !write(*,'(" imt1, irmdnew, lmmax",2i4)') imt1, irmdnew, lmmax
+
+ ! bxc is constructed from the potential in the new mesh
+ bxc(:,:) = 0.d0
+ bxc(:,:) = (vpot(:,:,1)-vpot(:,:,2))/2.d0
+ !do ilm= 1,lmpotd
+ ! write(*,'("ilm,vpot1=",i4,1000es16.8)') ilm, vpot(:,ilm,1)
+ ! write(*,'("ilm,vpot2=",i4,1000es16.8)') ilm, vpot(:,ilm,2)
+ !end do
+ !do ilm= 1,lmpotd
+ ! write(*,'("ilm,bxc=",i4,1000es16.8)') ilm, bxc(:,ilm)
+ !end do
+
+ !rotate rho2nsc to the global frame and calculate the magnetization density
+ mag_den_glob(:,:,:) = 0.d0
+ do ilm=1,lmpotd
+ do ir=1,irmdnew
+ rho2ns_temp(1,1) = rho2nsc(ir,ilm,1)
+ rho2ns_temp(2,2) = rho2nsc(ir,ilm,2)
+ rho2ns_temp(1,2) = rho2nsc(ir,ilm,3)
+ rho2ns_temp(2,1) = rho2nsc(ir,ilm,4)
+ call rotatematrix(rho2ns_temp, theta, phi, 1, 0)
+ mag_den_glob(ir,ilm,1) = aimag( rho2ns_temp(1,2) + rho2ns_temp(2,1) )
+ mag_den_glob(ir,ilm,2) = real( rho2ns_temp(2,1) - rho2ns_temp(1,2) )
+ mag_den_glob(ir,ilm,3) = aimag( rho2ns_temp(2,2) - rho2ns_temp(1,1) )
+ end do !ir
+ end do !ilm
+
+ ! --------------------------------------------------------------------------------------
+ ! Mangetic moment in the new mesh (mainly to separate the moment in r<rmt
+ ! and get acess to lm components
+ mag_den_convol(:,:,:)=0.d0
+ call calc_magmom_newmesh(lmax,imt1,irmdnew,t_params%ntcell(iatom),iend,ifunm,icleb,cleb,thetasnew,mag_den_glob,mag_den_convol)
+ do i= 1,3
+ do ilm=1,lmmax
+ integrand(:) = (0.d0,0.d0)
+ temp= (0.d0,0.d0)
+ integrand(:) = mag_den_convol(:,ilm,i)*cone
+ call intcheb_cell(integrand(:),temp,rpan_intervall,ipan_intervall,npan_tot,ncheb,irmdnew)
+ mag(ilm,i) = real(temp*rfpi)
+ ! same for mt only
+ integrand(:) = (0.d0,0.d0)
+ temp= (0.d0,0.d0)
+ integrand(:imt1) = mag_den_convol(:imt1,ilm,i)*cone
+ call intcheb_cell(integrand(:),temp,rpan_intervall,ipan_intervall,npan_tot,ncheb,irmdnew)
+ mag_mt(ilm,i) = real(temp*rfpi)
+ end do
+ end do
+
+ if (t_inc%i_write>1) then
+ write(1337,'("Magnetic moment")')
+ do ilm=1,lmmax
+ write(1337,'("iatom, ilm, mag, mag_mt",2i4,6es16.8)') iatom, ilm, mag(ilm,:), mag_mt(ilm,:)
+ end do
+ end if
+
+ ! MdSD: muffin-tin or full cell, these will be used below
+ if (t_params%bfield%lbfield_mt) then
+ totmag = sqrt(dot_product(mag_mt(1,:),mag_mt(1,:)))
+ magdir_it = mag_mt(1,:)/totmag
+ else
+ totmag = sqrt(dot_product(mag(1,:),mag(1,:)))
+ magdir_it = mag(1,:)/totmag
+ end if
+ ! MdSD: constraining fields
+ bconstr(1:3) = 0.0_dp; bconstr(4) = totmag
+
+ ! --------------------------------------------------------------------------------------
+
+ !do ilm= 1,lmpotd
+ ! !write(*,'("ilm,mag_den_glob1=",i4,1000es16.8)') ilm, mag_den_glob(:,ilm,1)
+ ! !write(*,'("ilm,mag_den_glob2=",i4,1000es16.8)') ilm, mag_den_glob(:,ilm,2)
+ ! write(*,'("ilm,mag_den_glob3=",i4,1000es16.8)') ilm, mag_den_glob(:,ilm,3)
+ !end do
+
+ ! calculate the torque
+ ! sum_L int dr r^2 m_L(r) B_L^xc(r)
+ torque(:)=0.d0
+ torque_mt(:)=0.d0
+ do i=1,3
+ if ( .False. ) then
+ integrand(:) = (0.d0,0.d0)
+ integrand(:) = bxc(:,1)*mag_den_glob(:,1,i)*cone
+ call intcheb_cell(integrand(:),temp,rpan_intervall,ipan_intervall,npan_tot,ncheb,irmdnew)
+ torque(i) = Dreal(temp*rfpi) ! this is a spherical quantity =>sqrt(4*pi)
+ else
+ do ilm=1,lmmaxd
+ integrand(:) = (0.d0,0.d0)
+ temp= (0.d0,0.d0)
+ integrand(:) = bxc(:,ilm)*mag_den_glob(:,ilm,i)*cone
+ call intcheb_cell(integrand(:),temp,rpan_intervall,ipan_intervall,npan_tot,ncheb,irmdnew)
+ torque(i) = torque(i) + real(temp*rfpi) ! rfpi only contained in convoluted quantities
+ integrand(:) = (0.d0,0.d0)
+ temp= (0.d0,0.d0)
+ integrand(:imt1) = bxc(:imt1,ilm)*mag_den_glob(:imt1,ilm,i)*cone
+ call intcheb_cell(integrand(:),temp,rpan_intervall,ipan_intervall,npan_tot,ncheb,irmdnew)
+ torque_mt(i) = torque_mt(i) + real(temp*rfpi) ! rfpi only contained in convoluted quantities
+ end do !ilm
+ end if
+ end do !i
+
+ if (t_inc%i_write>1) write(1337,'("iatom, torque, torque_mt = ",i4,6es16.8)') iatom, torque(:), torque_mt(:)
+
+
+ ! --------------------------------------------------------------------------------------
+ ! calculate the perpendicular component of the torque
+ ! MdSD: here theta and phi are the input/fixed angles
+ magdir(1) = sin(theta)*cos(phi)
+ magdir(2) = sin(theta)*sin(phi)
+ magdir(3) = cos(theta)
+ torque(:) = torque(:) - magdir*dot_product(magdir(:),torque(:))
+ torque_mt(:) = torque_mt(:) - magdir*dot_product(magdir(:),torque_mt(:))
+ if (t_inc%i_write>1) write(1337,'("iatom, torque_perp, torque_mt_perp = ",i4,6es16.8)') iatom, torque(:), torque_mt(:)
+
+ ! MdSD: muffin-tin or full cell
+ if (t_params%bfield%lbfield_mt) then
+ t_params%bfield%mag_torque(iatom,:) = torque_mt(:)
+ torque(:) = torque_mt(:) ! to use below and avoid another if-statement
+ else
+ t_params%bfield%mag_torque(iatom,:) = torque(:)
+ end if
+
+ if(t_params%bfield%lbfield_constr .and. t_inc%i_iteration>=t_params%bfield%itscf0 .and. t_inc%i_iteration<=t_params%bfield%itscf1) then !constraining fields
+ if(t_params%bfield%ibfield_constr == 0 ) then ! constraining fields based on magnetic torques
+ ! sum up the torques for all iterations, which yields a scf with constraining fields
+ bfac = 1.d0
+ if(t_params%fixdir(iatom)) then
+ t_params%bfield%bfield_constr(iatom,:) = t_params%bfield%bfield_constr(iatom,:) - torque(:)/totmag*bfac
+ end if
+ !bfield%bfield_strength_constr = sqrt(dot_product(bfield%bfield_constr(:),bfield%bfield_constr(:)))
+ !bfield%theta_constr = acos(bfield%bfield_constr(3)/bfield%bfield_strength_constr)
+ !bfield%phi_constr = datan2(bfield%bfield_constr(2),bfield%bfield_constr(1))
+ if (t_inc%i_write>1) write(1337,'(" itscf, iatom, ibfield_constr, bfield_constr= ",3i4,100f16.8)') t_params%itscf, iatom ,t_params%bfield%ibfield_constr , t_params%bfield%bfield_constr(iatom,:)
+ end if
+ if(t_params%bfield%ibfield_constr == 1) then ! constraining fields to constrain scf cycle
+ c_old = t_params%bfield%bfield_constr(iatom,:)
+ bfac = 0.030d0
+ ! magdir_old(1) = cos(t_params%phi(iatom))*sin(t_params%theta(iatom))
+ ! magdir_old(2) = sin(t_params%phi(iatom))*sin(t_params%theta(iatom))
+ ! magdir_old(3) = cos(t_params%theta(iatom))
+ magdir_old(1) = cos(phi)*sin(theta)
+ magdir_old(2) = sin(phi)*sin(theta)
+ magdir_old(3) = cos(theta)
+ if (t_inc%i_write>1) write(1337,'(" itscf, iatom, magdir, magdir_old = ",2i4,100f16.8)') t_params%itscf, iatom , magdir_it(:), magdir_old(:)
+ if(t_params%fixdir(iatom)) then
+ t_params%bfield%bfield_constr(iatom,:) = c_old - dot_product(c_old,magdir_old)*magdir_old - (magdir_it - dot_product(magdir_it,magdir_old)*magdir_old)*bfac
+ end if
+ if (t_inc%i_write>1) write(1337,'(" itscf, iatom, ibfield_constr, bfield_constr= ",3i4,100f16.8)') t_params%itscf, iatom ,t_params%bfield%ibfield_constr , t_params%bfield%bfield_constr(iatom,:)
+ ! MdSD: constraining fields
+ bconstr(1:3) = t_params%bfield%bfield_constr(iatom,:)
+ end if
+ !if(density%magmomentfixed == 6) then ! constraining fields
+ ! temp2 = 0.d0
+ ! do ilm=1,lmmax
+ ! integrand(:) = cone*bxc(:,ilm)*(density%rho2ns_complexnew(:,ilm,2)-density%rho2ns_complexnew(:,ilm,1))
+ ! call intcheb_cell(integrand,cellnew,temp)
+ ! !call simpk(integrand,temp,cell%npan,cell%nrcut(:),cell%drmeshdi(:),cell%npan)
+ ! temp2 = temp2 + Dreal(temp*rfpi) ! this is a spherical quantity =>sqrt(4*pi)
+ ! end do !ilm
+ !end if
+ end if
+
+ end subroutine calc_torque
+
+
+
+ subroutine calc_magmom_newmesh(lmax,imt1,irmdnew,icell,iend,ifunm,icleb,cleb,thetasnew,mag_den,mag_den_convol)
+
+ use :: global_variables, only: ncleb, nfund, lmmaxd, lmpotd
+ use :: mod_datatypes, only: dp
+ use :: mod_wunfiles, only: t_params
+
+ implicit none
+
+
+
+ integer , intent (in) :: lmax
+ integer , intent (in) :: imt1
+ integer , intent (in) :: irmdnew
+ integer , intent (in) :: icell
+ integer , intent (in) :: iend ! Number of nonzero gaunt coefficients
+ integer , dimension (1:(2*lmax+1)**2) , intent (in) :: ifunm ! pointer array for shapefun ! Check index and dimensions!!!!!
+ integer, dimension (ncleb, 4), intent (in) :: icleb !! Pointer array
+ real (kind=dp), dimension (ncleb), intent (in) :: cleb !! GAUNT coefficients (GAUNT) ! CHECK THE DIMENSION AND HOW IT IS USED!!!
+ real (kind=dp) , dimension (irmdnew, nfund) , intent (in) :: thetasnew ! shapefun on the Cheby mesh
+ real(kind=dp),dimension(1:irmdnew,1:lmpotd,1:3) , intent (in) :: mag_den
+ real(kind=dp),dimension(1:irmdnew,1:(lmax+1)**2 ,1:3) , intent (out):: mag_den_convol
+
+ real(kind=dp),dimension(1:irmdnew,1:lmpotd) :: shapefun_mod
+ real(kind=dp),parameter :: rfpi=3.5449077018110318
+ integer :: lmmax
+ integer :: ifun
+ integer :: i
+ integer :: j
+ integer :: ilm
+ integer :: jlm
+ integer :: lm1
+ integer :: lm2
+ integer :: lm3
+ integer :: ir
+ real(kind=dp) :: c0ll
+
+ lmmax = (lmax+1)**2
+ c0ll = 1.d0/rfpi
+
+ shapefun_mod(:,:) = 0.d0
+ shapefun_mod(1:imt1,1) = rfpi ! is multipled by C_LL^0
+ shapefun_mod(imt1+1:irmdnew,1) = thetasnew(imt1+1:irmdnew,1)
+ do ilm=2,lmpotd
+ ifun = ifunm(ilm)
+ if(.not. ifun == 0) then !shapefun%lmused(ilm)==1) then
+ !write(*,'(" converted ifun= ",i4," to ilm= ",i4)') ifun, ilm
+ shapefun_mod(imt1+1:irmdnew,ilm) = thetasnew(imt1+1:irmdnew,ifun)
+ end if
+ end do
+
+ mag_den_convol(:,:,:)=0.d0
+
+ !write(*,'("c0ll=",es16.8)') c0ll
+
+
+ !!diagonal part (not contained in gaunt-coeff)
+ do i = 1,3
+ do ilm = 1,lmpotd
+ mag_den_convol(:,1,i) = mag_den_convol(:,1,i) + mag_den(:,ilm,i)*shapefun_mod(:,ilm)*c0ll
+ end do
+ end do
+ do i = 1,3
+ do j = 1,iend !gauntcoeff%iend
+ lm1 = icleb(j, 1)! gauntcoeff%icleb(j,1) ! lmax
+ lm2 = icleb(j, 2)! gauntcoeff%icleb(j,2) ! lmax
+ lm3 = icleb(j, 3)! gauntcoeff%icleb(j,3) ! 2*lmax
+ !write(*,'("lm1,lm2,lm3,gaunt=",3i4,2es16.8)') lm1,lm2,lm3,cleb(j)
+ if(lm1<= lmmax .and. lm2 <= lmmax .and. lm3<= lmmax) then
+ ! since lm1 and lm2 are only defined up to lmax the convoluted
+ ! magnetization density can also be defined only up to there
+ do ir = 1,irmdnew!cellnew%nrmaxnew
+ mag_den_convol(ir,lm3,i) = mag_den_convol(ir,lm3,i) + cleb(j)*mag_den(ir,lm1,i)*shapefun_mod(ir,lm2)
+ mag_den_convol(ir,lm3,i) = mag_den_convol(ir,lm3,i) + cleb(j)*mag_den(ir,lm2,i)*shapefun_mod(ir,lm1)
+ end do
+ end if
+ end do
+ end do
+
+
+ end subroutine calc_magmom_newmesh
+
+end module mod_torque
diff --git a/source/KKRhost/wunfiles.F90 b/source/KKRhost/wunfiles.F90
index 81d7179242e3c4953b8bfc98132a7309c4a593f5..83a1971da996a7230cfff6f3f4380e0dee982874 100644
--- a/source/KKRhost/wunfiles.F90
+++ b/source/KKRhost/wunfiles.F90
@@ -23,6 +23,7 @@ module mod_wunfiles
use :: mod_profiling
use :: mod_datatypes
use :: mod_constants, only: nsymaxd
+ use :: mod_bfield, only: type_bfield
implicit none
@@ -109,7 +110,7 @@ module mod_wunfiles
integer :: naclsd !! Maximum number of atoms in a TB-cluster
integer :: lmaxd1
integer :: nsheld !! Number of blocks of the GF matrix that need to be calculated (NATYP + off-diagonals in case of impurity)
- integer :: ncelld !! Number of cells (shapes) in non-spherical part
+ integer :: ncelld !! = naez in main0, could/should be replaced to make the code more understandable
integer :: lmxspd !! (2*LPOT+1)**2
integer :: nsymat
integer :: nprinc !! Number of atoms in one principal layer
@@ -163,7 +164,6 @@ module mod_wunfiles
real (kind=dp) :: emusemi
real (kind=dp) :: ebotsemi
real (kind=dp) :: fsemicore
- real (kind=dp) :: lambda_xc !! Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
real (kind=dp) :: chrgsemicore
complex (kind=dp) :: deltae !! Energy difference for numerical derivative
logical :: lnc !! Coupled equations in two spins (switches true if KREL=1 or KORBIT=1 or KNOCO=1)
@@ -196,12 +196,12 @@ module mod_wunfiles
real (kind=dp), dimension (:), allocatable :: rmt !! Muffin-tin radius of true system
real (kind=dp), dimension (:), allocatable :: rws !! Wigner Seitz radius
real (kind=dp), dimension (:), allocatable :: gsh
- real (kind=dp), dimension (:), allocatable :: phi
+ real (kind=dp), dimension (:), allocatable :: phi !! Phi angle for a non-collinear calculation
real (kind=dp), dimension (:), allocatable :: ueff !! input U parameter for each atom
real (kind=dp), dimension (:), allocatable :: jeff !! input J parameter for each atom
real (kind=dp), dimension (:), allocatable :: vref
real (kind=dp), dimension (:), allocatable :: conc !! Concentration of a given atom
- real (kind=dp), dimension (:), allocatable :: theta
+ real (kind=dp), dimension (:), allocatable :: theta !! Theta angle for a non-collinear calculation (don't confuse with thetas!)
real (kind=dp), dimension (:), allocatable :: volbz
real (kind=dp), dimension (:), allocatable :: qmtet !! \(\theta\) angle of the agnetization with respect to the z-axis
real (kind=dp), dimension (:), allocatable :: qmphi !! \(\phi\) angle of the agnetization with respect to the z-axis
@@ -210,6 +210,7 @@ module mod_wunfiles
real (kind=dp), dimension (:), allocatable :: denefat
real (kind=dp), dimension (:), allocatable :: erefldau !! the energies of the projector's wave functions (REAL)
real (kind=dp), dimension (:), allocatable :: socscale !! Spin-orbit scaling
+ real (kind=dp), dimension (:), allocatable :: lambda_xc !! Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
real (kind=dp), dimension (:, :, :), allocatable :: vins !! Non-spherical part of the potential
real (kind=dp), dimension (:, :), allocatable :: rmesh !! Radial mesh ( in units a Bohr)
real (kind=dp), dimension (:, :), allocatable :: rr
@@ -315,6 +316,7 @@ module mod_wunfiles
!character (len=8), dimension (:), allocatable :: optc
!character (len=8), dimension (:), allocatable :: testc
character (len=124), dimension (:), allocatable :: txc
+ type (type_bfield) :: bfield
end type type_params
@@ -350,7 +352,7 @@ contains
mmaxd,nr,nsheld,naezdpd,natomimpd,nspind,irid,nfund,ncelld,lmxspd,ngshd, &
krel,ntotd,ncheb,npan_log,npan_eq,npan_log_at,npan_eq_at,r_log,npan_tot,rnew, &
rpan_intervall,ipan_intervall,nspindd,thetasnew,socscale,tolrdif,lly,deltae, &
- rclsimp,verbosity,MPI_scheme,special_straight_mixing)
+ rclsimp,verbosity,MPI_scheme,special_straight_mixing,bfield)
! **********************************************************************
! * *
! * This subroutine is part of the MAIN0 program in the tbkkr package *
@@ -477,7 +479,6 @@ contains
real (kind=dp), intent (in) :: tolrdif !! Tolerance for r<tolrdif (a.u.) to handle vir. atoms
real (kind=dp), intent (in) :: ebotsemi
real (kind=dp), intent (in) :: fsemicore
- real (kind=dp), intent (in) :: lambda_xc !! Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
logical, intent (in) :: lrhosym
logical, intent (in) :: linterface !! If True a matching with semi-inifinite surfaces must be performed
character (len=10), intent (in) :: solver !! Type of solver
@@ -514,6 +515,7 @@ contains
real (kind=dp), dimension (natyp), intent (in) :: rmtnew !! Adapted muffin-tin radius
real (kind=dp), dimension (natyp), intent (in) :: erefldau !! the energies of the projector's wave functions (REAL)
real (kind=dp), dimension (natyp), intent (in) :: socscale !! Spin-orbit scaling
+ real (kind=dp), dimension (natyp), intent (in) :: lambda_xc !! Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
real (kind=dp), dimension (irm, natyp), intent (in) :: r !! Radial mesh ( in units a Bohr)
real (kind=dp), dimension (3, 0:nr), intent (in) :: rr
real (kind=dp), dimension (irm, natyp), intent (in) :: drdi !! Derivative dr/di
@@ -611,6 +613,8 @@ contains
logical, dimension (2), intent (in) :: vacflag
logical, dimension (nsymaxd), intent (in) :: symunitary !! unitary/antiunitary symmetry flag
character (len=124), dimension (6), intent (in) :: txc
+ ! Non-collinear Bfield options
+ type (type_bfield), intent (in) :: bfield
! .. Local scalars
integer :: i1
integer :: ic, naclsmin, naclsmax, nqdos, irmdnew ! variables for t_inc filling
@@ -804,6 +808,13 @@ contains
write (*, *) 'in combination with option "OPERATOR"' ! fswrt
stop ! fswrt
end if ! fswrt
+
+
+ !--------------------------------------------------------------------------------
+ ! Non-collinear magnetic field and constraining fields
+ !--------------------------------------------------------------------------------
+ ! store magnetic field information
+ t_params%bfield = bfield
!--------------------------------------------------------------------------------
! MPI communication scheme
@@ -819,7 +830,7 @@ contains
maxmesh,nsymat,natomimp,invmod,nqcalc,intervx,intervy,intervz,lpot,nright, &
nleft,imix,itdbry,kpre,kshape,kte,kvmad,kxc,ishift,kforce,idoldau,itrunldau, &
ntldau,npolsemi,n1semi,n2semi,n3semi,iesemicore,ebotsemi,emusemi,tksemi, &
- fsemicore,r_log,emin,emax,tk,efermi,alat,cpatol,mixing,qbound,fcm,lambda_xc, &
+ fsemicore,r_log,emin,emax,tk,efermi,alat,cpatol,mixing,qbound,fcm, &
tolrdif,linterface,lrhosym,solver,tmpdir,itmpdir,iltmp,ntotd,ncheb,deltae, &
special_straight_mixing, &
t_params)
@@ -841,13 +852,14 @@ contains
ijtabsym,ijtabsh,ish,jsh,iqcalc,icheck,atomimp,refpot,irrel,nrrel,ifunm1, &
ititle,lmsp1,ntcell,ixipol,irns,ifunm,llmsp,lmsp,imt,irc,irmin,irws,nfu, &
hostimp,ilm_map,imaxsh,npan_log,npan_eq,npan_log_at,npan_eq_at,npan_tot, &
- ipan_intervall,symunitary,vacflag,txc,rclsimp,krel)
+ ipan_intervall,symunitary,vacflag,txc,rclsimp,krel,lambda_xc)
! save information about the energy mesh
call save_emesh(ielast,ez,wez,emin,emax,iesemicore,fsemicore,npol,tk,npnt1, &
npnt2,npnt3,ebotsemi,emusemi,tksemi,npolsemi,n1semi,n2semi,n3semi,iemxd, &
t_params)
+
end subroutine wunfiles
@@ -911,6 +923,8 @@ contains
call memocc(i_stat, product(shape(t_params%btrel))*kind(t_params%btrel), 't_params%BTREL', 'init_t_params')
allocate (t_params%socscale(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%socscale))*kind(t_params%socscale), 't_params%SOCSCALE', 'init_t_params')
+ allocate (t_params%lambda_xc(t_params%natyp), stat=i_stat)
+ call memocc(i_stat, product(shape(t_params%lambda_xc))*kind(t_params%lambda_xc), 't_params%LAMBDA_XC', 'init_t_params')
allocate (t_params%drdirel(t_params%irm,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%drdirel))*kind(t_params%drdirel), 't_params%DRDIREL', 'init_t_params')
allocate (t_params%r2drdirel(t_params%irm,t_params%natyp), stat=i_stat)
@@ -1191,6 +1205,26 @@ contains
allocate (t_params%nofks(t_params%maxmesh), stat=i_stat) ! integer
call memocc(i_stat, product(shape(t_params%nofks))*kind(t_params%nofks), 't_params%NOFKS', 'init_t_params')
end if
+
+ ! -------------------------------------------------------------------------------
+ ! Non-collinear magnetic field
+ ! -------------------------------------------------------------------------------
+ if (.not. allocated(t_params%bfield%theta)) then
+ allocate (t_params%bfield%theta(t_params%natyp), stat=i_stat)
+ call memocc(i_stat, product(shape(t_params%bfield%theta))*kind(t_params%bfield%theta), 't_params%bfield%theta', 'init_t_params')
+ allocate (t_params%bfield%phi(t_params%natyp), stat=i_stat)
+ call memocc(i_stat, product(shape(t_params%bfield%phi))*kind(t_params%bfield%phi), 't_params%bfield%phi', 'init_t_params')
+ allocate (t_params%bfield%bfield(t_params%natyp,3), stat=i_stat)
+ call memocc(i_stat, product(shape(t_params%bfield%bfield))*kind(t_params%bfield%bfield), 't_params%bfield%bfield', 'init_t_params')
+ allocate (t_params%bfield%bfield_strength(t_params%natyp), stat=i_stat)
+ call memocc(i_stat, product(shape(t_params%bfield%bfield_strength))*kind(t_params%bfield%bfield_strength), 't_params%bfield%bfield_strength', 'init_t_params')
+ allocate (t_params%bfield%bfield_constr(t_params%natyp,3), stat=i_stat)
+ call memocc(i_stat, product(shape(t_params%bfield%bfield_constr))*kind(t_params%bfield%bfield_constr), 't_params%bfield%bfield_constr', 'init_t_params')
+ allocate (t_params%bfield%mag_torque(t_params%natyp,3), stat=i_stat)
+ call memocc(i_stat, product(shape(t_params%bfield%mag_torque))*kind(t_params%bfield%mag_torque), 't_params%bfield%mag_torque', 'init_t_params')
+ allocate (t_params%bfield%thetallmat((t_params%lmax+1)**2,(t_params%lmax+1)**2,t_params%ntotd*(t_params%ncheb+1),t_params%ncelld), stat=i_stat)
+ call memocc(i_stat, product(shape(t_params%bfield%thetallmat ))*kind(t_params%bfield%thetallmat ), 't_params%bfield%thetallmat', 'init_t_params')
+ end if
end subroutine init_t_params
@@ -1503,7 +1537,6 @@ contains
call mpi_bcast(t_params%mixing, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%qbound, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%fcm, 1, mpi_double_precision, master, mpi_comm_world, ierr)
- call mpi_bcast(t_params%lambda_xc, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%tolrdif, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%efold, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%chrgold, 1, mpi_double_precision, master, mpi_comm_world, ierr)
@@ -1534,6 +1567,24 @@ contains
call mpi_bcast(t_params%npan_eq, 1, mpi_integer, master, mpi_comm_world, ierr)
+ ! -------------------------------------------------------------------------
+ ! Non-collinear magnetic field
+ ! -------------------------------------------------------------------------
+ ! logicals
+ call mpi_bcast(t_params%bfield%lbfield, 1, mpi_logical, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%lbfield_constr, 1, mpi_logical, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%lbfield_all, 1, mpi_logical, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%lbfield_trans, 1, mpi_logical, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%lbfield_mt, 1, mpi_logical, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%ltorque, 1, mpi_logical, master, mpi_comm_world, ierr)
+
+ ! integer
+ call mpi_bcast(t_params%bfield%ibfield, 1, mpi_integer, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%ibfield_constr, 1, mpi_integer, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%itscf0, 1, mpi_integer, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%itscf1, 1, mpi_integer, master, mpi_comm_world, ierr)
+
+
end subroutine bcast_t_params_scalars
!-------------------------------------------------------------------------------
@@ -1578,6 +1629,7 @@ contains
call mpi_bcast(t_params%vtrel, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%btrel, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%socscale, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%lambda_xc, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%drdirel, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%r2drdirel, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rmrel, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
@@ -1718,6 +1770,20 @@ contains
call mpi_bcast(t_params%volcub, (t_params%kpoibz*t_params%maxmesh), mpi_double_precision, master, mpi_comm_world, ierr) ! real (kind=dp)
call mpi_bcast(t_params%volbz, (t_params%maxmesh), mpi_double_precision, master, mpi_comm_world, ierr) ! real (kind=dp)
call mpi_bcast(t_params%nofks, (t_params%maxmesh), mpi_integer, master, mpi_comm_world, ierr) ! integer
+
+
+ ! -------------------------------------------------------------------------
+ ! Non-collinear magnetic field
+ ! -------------------------------------------------------------------------
+ call mpi_bcast(t_params%bfield%bfield, (t_params%natyp*3), mpi_double_precision, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%bfield_constr, (t_params%natyp*3), mpi_double_precision, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%bfield_strength, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%theta, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%phi, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
+ call mpi_bcast(t_params%bfield%mag_torque, (t_params%natyp*3), mpi_double_precision, master, mpi_comm_world, ierr)
+ if(t_params%bfield%lbfield) call mpi_bcast(t_params%bfield%thetallmat, ((t_params%lmax+1)**4*t_params%ntotd*(t_params%ncheb+1)*t_params%ncelld), mpi_double_precision, master, mpi_comm_world, ierr)
+
+ call mpi_bcast(t_params%ntcell, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
end subroutine bcast_t_params_arrays
#endif
@@ -1737,7 +1803,7 @@ contains
natomimp,invmod,nqcalc,intervx,intervy,intervz,lpot,nright,nleft,imix,itdbry, &
kpre,kshape,kte,kvmad,kxc,ishift,kforce,idoldau,itrunldau,ntldau,npolsemi, &
n1semi,n2semi,n3semi,iesemicore,ebotsemi,emusemi,tksemi,fsemicore,r_log,emin, &
- emax,tk,efermi,alat,cpatol,mixing,qbound,fcm,lambda_xc,tolrdif,linterface, &
+ emax,tk,efermi,alat,cpatol,mixing,qbound,fcm,tolrdif,linterface, &
lrhosym,solver,tmpdir,itmpdir,iltmp,ntotd,ncheb,deltae,special_straight_mixing, &
t_params)
! fill scalars into t_params
@@ -1849,7 +1915,6 @@ contains
real (kind=dp), intent (in) :: tolrdif !! Tolerance for r<tolrdif (a.u.) to handle vir. atoms
real (kind=dp), intent (in) :: ebotsemi
real (kind=dp), intent (in) :: fsemicore
- real (kind=dp), intent (in) :: lambda_xc !! Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
complex (kind=dp), intent (in) :: deltae !! Energy difference for numerical derivative
logical, intent (in) :: lrhosym
logical, intent (in) :: linterface !! If True a matching with semi-inifinite surfaces must be performed
@@ -1965,7 +2030,6 @@ contains
t_params%tolrdif = tolrdif
t_params%ebotsemi = ebotsemi
t_params%fsemicore = fsemicore
- t_params%lambda_xc = lambda_xc
! Double complex
t_params%deltae = deltae
! Logical
@@ -2000,7 +2064,7 @@ contains
ijtabsh,ish,jsh,iqcalc,icheck,atomimp,refpot,irrel,nrrel,ifunm1,ititle,lmsp1, &
ntcell,ixipol,irns,ifunm,llmsp,lmsp,imt,irc,irmin,irws,nfu,hostimp,ilm_map, &
imaxsh,npan_log,npan_eq,npan_log_at,npan_eq_at,npan_tot,ipan_intervall, &
- symunitary,vacflag,txc,rclsimp,krel)
+ symunitary,vacflag,txc,rclsimp,krel,lambda_xc)
! ..
implicit none
@@ -2074,6 +2138,7 @@ contains
real (kind=dp), dimension (natyp), intent (in) :: rmtnew !! Adapted muffin-tin radius
real (kind=dp), dimension (natyp), intent (in) :: erefldau !! the energies of the projector's wave functions (REAL)
real (kind=dp), dimension (natyp), intent (in) :: socscale !! Spin-orbit scaling
+ real (kind=dp), dimension (natyp), intent (in) :: lambda_xc !! Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
real (kind=dp), dimension (irm, natyp), intent (in) :: r !! Radial mesh ( in units a Bohr)
real (kind=dp), dimension (3, 0:nr), intent (in) :: rr !! Set of real space vectors (in a.u.)
@@ -2194,6 +2259,7 @@ contains
if (t_params%krel>0) t_params%vtrel = vtrel
if (t_params%krel>0) t_params%btrel = btrel
t_params%socscale = socscale
+ t_params%lambda_xc = lambda_xc
if (t_params%krel>0) t_params%drdirel = drdirel
if (t_params%krel>0) t_params%r2drdirel = r2drdirel
if (t_params%krel>0) t_params%rmrel = rmrel
@@ -3175,7 +3241,7 @@ contains
real (kind=dp), intent (inout) :: chrgold
real (kind=dp), intent (inout) :: emusemi
real (kind=dp), intent (inout) :: ebotsemi
- real (kind=dp), intent (inout) :: lambda_xc
+ real (kind=dp), dimension (natyp), intent (inout) :: lambda_xc
real (kind=dp), dimension (natyp), intent (inout) :: a
real (kind=dp), dimension (natyp), intent (inout) :: b
real (kind=dp), dimension (2), intent (inout) :: vbc
diff --git a/source/common/bfield.f90 b/source/common/bfield.f90
new file mode 100644
index 0000000000000000000000000000000000000000..e29c76b95ee631c024feed6065411978201005c5
--- /dev/null
+++ b/source/common/bfield.f90
@@ -0,0 +1,702 @@
+!-----------------------------------------------------------------------------------------!
+! Copyright (c) 2018 Peter Grünberg Institut, Forschungszentrum Jülich, Germany !
+! This file is part of Jülich KKR code and available as free software under the conditions!
+! of the MIT license as expressed in the LICENSE.md file in more detail. !
+!-----------------------------------------------------------------------------------------!
+
+!------------------------------------------------------------------------------------
+!> Summary: Module storing the run options and the paramters for bfields and constraining fields
+!> Author: Sascha Brinker
+!>
+!>
+!>
+!>
+!>
+!------------------------------------------------------------------------------------
+module mod_bfield
+
+ use :: mod_profiling
+ use :: mod_datatypes
+ use :: global_variables, only: lmmaxd, ncleb, ntotd, nfund
+ use :: mod_types, only: t_inc
+ use :: mod_rotatespinframe, only: rotatematrix
+ use :: mod_mympi, only: myrank, master
+
+ implicit none
+
+ !-------------------------------------------------------------------------------
+ !> Summary: Type used in t_params to store all relevant information for bfields and constraining fields
+ !> Author: Sascha Brinker
+ !> Category: communication, KKRhost, bfield
+ !> Deprecated: False
+ !>
+ !-------------------------------------------------------------------------------
+ type :: type_bfield
+ logical :: lbfield = .False. ! external magnetic field (turned on via runoption <noncobfield>) non-collinear magnetic field
+ logical :: lbfield_constr = .False. ! constraining fields (turned on via runoption <noncobfield>) non-collinear magnetic field
+ logical :: lbfield_all = .False. ! apply same field to all atoms (True) or individual fields to each atom
+ logical :: lbfield_trans = .False. ! apply only transversal field
+ logical :: lbfield_mt = .False. ! apply only field in muffin-tin
+ logical :: ltorque = .False. ! calculate magnetic torque
+ integer :: ibfield = 0 ! spin (0), orbital (1), spin+orbial (2) fields
+ integer :: ibfield_constr = 0 ! type of contraint (0 = torque, 1 = magnetic moment)
+ integer :: itscf0 = 0 ! start magnetic field at iteration itscf0
+ integer :: itscf1 = 10000 ! stop applying magnetic field after iteration itscf1
+ real (kind=dp), dimension (:,:), allocatable :: bfield ! external magnetic field in cartesian coordinates, dimensions (natom,3)
+ real (kind=dp), dimension (:), allocatable :: bfield_strength ! absolute value of the external magnetic field, dimensions (natom)
+ real (kind=dp), dimension (:,:), allocatable :: bfield_constr ! constraining field in cartesian coordinates, dimensions (natom,3)
+ real (kind=dp), dimension (:), allocatable :: theta ! polar angle of the magnetic field
+ real (kind=dp), dimension (:), allocatable :: phi ! azimuthal angle of the magnetic field
+ real (kind=dp), dimension (:,:,:,:), allocatable :: thetallmat ! shapefun in the ll' expansion
+ !------------------------------------------------------------------------------------
+ ! Magnetic torque
+ !------------------------------------------------------------------------------------
+ real(kind=dp),dimension(:,:), allocatable :: mag_torque
+
+ end type type_bfield
+
+ type (type_bfield), save :: bfield
+
+contains
+ !-------------------------------------------------------------------------------
+ !> Summary: Allocate initial magnetic field parameters to be broadcasted via mpi
+ !> Author: Sascha Brinker
+ !> Category: memory-management, profiling, KKRhost, bfield
+ !> Deprecated: False
+ !-------------------------------------------------------------------------------
+ subroutine init_bfield(bfield,natyp,lbfield,lbfield_constr,lbfield_all,lbfield_trans,lbfield_mt,ltorque,ibfield,ibfield_constr,itscf0, &
+ itscf1,npan_log,npan_eq,ncheb,ntotd,nfund,ncelld,lmax,iend,ntcell,ipan_intervall,ifunm,icleb,cleb,thetasnew)
+
+ implicit none
+
+ type(type_bfield), intent(inout) :: bfield
+ integer, intent(in) :: natyp
+ integer :: i_stat
+
+ logical, intent(in) :: lbfield
+ logical, intent(in) :: lbfield_constr
+ logical, intent(in) :: lbfield_all
+ logical, intent(in) :: lbfield_trans
+ logical, intent(in) :: lbfield_mt
+ logical, intent(in) :: ltorque
+ integer, intent(in) :: ibfield
+ integer, intent(in) :: ibfield_constr
+ integer, intent(in) :: itscf0
+ integer, intent(in) :: itscf1
+ integer, intent(in) :: npan_log
+ integer, intent(in) :: npan_eq
+ integer, intent(in) :: ncheb
+ integer, intent(in) :: ntotd
+ integer, intent(in) :: nfund
+ integer, intent(in) :: ncelld
+ integer, intent(in) :: lmax
+ integer, intent (in):: iend ! Number of nonzero gaunt coefficients
+ integer, dimension (natyp), intent (in) :: ntcell ! pointer from natyp to ndcell
+ integer, dimension (0:ntotd, natyp), intent (in) :: ipan_intervall
+ integer, dimension (1:(2*lmax+1)**2,natyp), intent (in) :: ifunm ! pointer array for shapefun ! Check index and dimensions!!!!!
+ integer, dimension (ncleb, 4), intent (in) :: icleb !! Pointer array
+ real (kind=dp), dimension (ncleb), intent (in) :: cleb !! GAUNT coefficients (GAUNT)
+ real (kind=dp), dimension (ntotd*(ncheb+1), nfund, ncelld), intent (in) :: thetasnew !! interpolated shape function in Chebychev radial mesh
+
+ integer :: icell
+ integer :: i1
+ logical, dimension(ncelld) :: celldone
+
+ !write(*,'("Init bfield")')
+ ! init basic parameters
+ bfield%lbfield = lbfield
+ bfield%lbfield_constr = lbfield_constr
+ bfield%lbfield_all = lbfield_all
+ bfield%lbfield_trans = lbfield_trans
+ bfield%lbfield_mt = lbfield_mt
+ bfield%ltorque = ltorque
+ bfield%ibfield = ibfield
+ bfield%ibfield_constr = ibfield_constr
+ bfield%itscf0 = itscf0
+ bfield%itscf1 = itscf1
+ ! allocate arrays and add to memory screening routine
+ allocate (bfield%theta(natyp), stat=i_stat)
+ call memocc(i_stat, product(shape(bfield%theta))*kind(bfield%theta), 'bfield%theta', 'init_bfield')
+ allocate (bfield%phi(natyp), stat=i_stat)
+ call memocc(i_stat, product(shape(bfield%phi))*kind(bfield%phi), 'bfield%phi', 'init_bfield')
+ allocate (bfield%bfield(natyp,3), stat=i_stat)
+ call memocc(i_stat, product(shape(bfield%bfield))*kind(bfield%bfield), 'bfield%bfield', 'init_bfield')
+ allocate (bfield%bfield_strength(natyp), stat=i_stat)
+ call memocc(i_stat, product(shape(bfield%bfield_strength))*kind(bfield%bfield_strength), 'bfield%bfield_strength', 'init_bfield')
+ allocate (bfield%bfield_constr(natyp,3), stat=i_stat)
+ call memocc(i_stat, product(shape(bfield%bfield_constr))*kind(bfield%bfield_constr), 'bfield%bfield_constr', 'init_bfield')
+ ! init allocated arrays
+ ! bfield%bfield_constr(:,:) = 0.d0
+ if(lbfield) call read_bfield(bfield,natyp)
+ ! MdSD: constraining fields
+ if(lbfield_constr) call read_bconstr(natyp,bfield%bfield_constr)
+
+
+ allocate (bfield%mag_torque(natyp,3), stat=i_stat)
+ call memocc(i_stat, product(shape(bfield%mag_torque ))*kind(bfield%mag_torque ), 'bfield%mag_torque', 'init_bfield')
+ ! Calculate the LL' expansion of hte shape function in the new mesh which
+ ! is needed to convolute the magnetic field (only done once and stored to
+ ! safe computing time)
+ if(lbfield) then
+ allocate (bfield%thetallmat((lmax+1)**2,(lmax+1)**2,ntotd*(ncheb+1),ncelld), stat=i_stat)
+ call memocc(i_stat, product(shape(bfield%thetallmat ))*kind(bfield%thetallmat ), 'bfield%thetallmat', 'init_bfield')
+ celldone(:) = .False.
+ do i1=1,natyp
+ icell = ntcell(i1)
+ if(.not. celldone(icell)) then
+ call calc_thetallmat(bfield%thetallmat(:,:,:,icell), lmax, ipan_intervall(npan_log+npan_eq,i1) + 1, iend, ntotd*(ncheb+1), thetasnew(:,:,icell), ifunm(:,i1), icleb, cleb)
+ end if
+ celldone(icell) = .True.
+ end do
+ end if
+ !write(*,'("Init bfield done")')
+ end subroutine init_bfield
+
+
+ !-------------------------------------------------------------------------------
+ !> Summary: Writes the atom-wise constraining field to bconstr_out.dat
+ !> Author: MdSD
+ !> Category: KKRhost, bfield
+ !> Deprecated: False
+ !> the file has the format:
+ !> bz by bz (in Ry), mspin (in muB)
+ !-------------------------------------------------------------------------------
+ subroutine save_bconstr(natyp,bconstr_in,bconstr_out)
+
+ implicit none
+
+ integer , intent(in) :: natyp
+ real(kind=dp), dimension(4,natyp), intent(in) :: bconstr_in !! bx, by, bz, mspin
+ real(kind=dp), dimension(natyp,3), intent(inout) :: bconstr_out !! bx, by, bz
+ ! local
+ integer :: iatom, nrms
+ real(kind=dp) :: rms
+
+ open(unit=57493215, file='bconstr_out.dat', status='replace')
+ write(57493215,'("# bconstr_x [Ry], bconstr_y [Ry], bconstr_z [Ry], m_spin [mu_B]")')
+ rms = 0.d0; nrms = 0
+ do iatom=1,natyp
+! check if this atom is actually being constrained
+ if (dot_product(bconstr_in(1:3,iatom), bconstr_in(1:3,iatom)) > 1.d-16) then
+ rms = rms + dot_product(bconstr_out(iatom,:)-bconstr_in(1:3,iatom), bconstr_out(iatom,:)-bconstr_in(1:3,iatom))
+ nrms = nrms + 1
+ end if
+ write(57493215,'(4es16.8)') bconstr_in(:,iatom)
+ bconstr_out(iatom,:) = bconstr_in(1:3,iatom)
+ end do
+ close(57493215)
+ write(1337,'("Number of constrained atoms=",i8," rms for constraining fields=",es16.8)') nrms, sqrt(rms)/max(nrms,1)
+ end subroutine save_bconstr
+
+
+ !-------------------------------------------------------------------------------
+ !> Summary: Reads the atom-wise constraining field from bconstr.dat
+ !> Author: MdSD
+ !> Category: KKRhost, bfield
+ !> Deprecated: False
+ !> the file has the format:
+ !> bz by bz (in Ry), mspin (in muB)
+ !-------------------------------------------------------------------------------
+ subroutine read_bconstr(natyp,bconstr_out)
+
+ implicit none
+
+ integer , intent(in) :: natyp
+ real(kind=dp), dimension(natyp,3), intent(out) :: bconstr_out !! bx, by, bz
+ ! local
+ integer :: iatom
+ logical :: file_exists
+
+ inquire(file='bconstr_in.dat',exist=file_exists)
+ if (file_exists) then
+ open(unit=57493215, file='bconstr_in.dat')
+ read(57493215,*) ! skip header
+ do iatom=1,natyp
+ read(57493215,*) bconstr_out(iatom,:)
+ end do
+ close(57493215)
+ else
+ bconstr_out(:,:) = 0.0_dp
+ end if
+ write(1337,*) ' ############################################################'
+ write(1337,*) ' input constraining fields'
+ write(1337,*) ' ############################################################'
+ write(1337,*) ' iatom Bx By Bz (in Ry)'
+ do iatom=1,natyp
+ write(1337,'(" ",i4,3es16.8)') iatom, bconstr_out(iatom,:)
+ end do
+ end subroutine read_bconstr
+
+
+ !-------------------------------------------------------------------------------
+ !> Summary: Reads the atom-wise magnetic field from bfield.dat
+ !> Author: Sascha Brinker
+ !> Category: KKRhost, bfield
+ !> Deprecated: False
+ !> the file has the format:
+ !> theta phi bfield_strength (in Tesla)
+ !-------------------------------------------------------------------------------
+ subroutine read_bfield(bfield,natyp)
+ implicit none
+
+ integer , intent(in) :: natyp
+ type(type_bfield) , intent(inout) :: bfield
+ !local
+ integer :: iatom,ios,ierror
+ character(len=200) :: string1
+ integer,save :: first=1
+
+ if (first==1) then
+
+ open(unit=57493215, file='bfield.dat', status='old', iostat=ierror)
+ if (ierror/=0) then
+ write(*,*) '[read_bfield] bfield file does not exist'
+ write(*,*) ' setting all bfields to zero'
+ write(*,*) ' disabling magnetic field lbfield = F'
+ bfield%lbfield = .false.
+ do iatom=1,natyp
+ bfield%theta(iatom) = 0.0D0
+ bfield%phi(iatom) = 0.0D0
+ bfield%bfield_strength(iatom) = 0.0D0
+ bfield%bfield(iatom,:) = 0.0D0
+ end do
+ return
+ end if
+ call read_numbofbfields(natyp)
+
+ end if
+
+
+
+ write(1337,*) ' ###############################################'
+ write(1337,*) ' non-collinear magnetic fields'
+ write(1337,*) ' ###############################################'
+ write(1337,*) ' iatom theta phi bfield (in Ry )'
+ do iatom=1,natyp
+ string1=this_readline(57493215,ios)
+ if (ios/=0) stop '[read_bfield] Error reading atom info2'
+ if (ios==-1) stop '[read_bfield] EOF'
+ read(string1,*) bfield%theta(iatom),bfield%phi(iatom),bfield%bfield_strength(iatom)
+ write(1337,'(" ",i4,3es16.8)') iatom,bfield%theta(iatom),bfield%phi(iatom),bfield%bfield_strength(iatom)
+ bfield%theta(iatom) = bfield%theta(iatom)/360.0D0*8.0D0*datan(1.0D0)
+ bfield%phi(iatom) = bfield%phi(iatom) /360.0D0*8.0D0*datan(1.0D0)
+ bfield%bfield_strength(iatom) = bfield%bfield_strength(iatom)!/235051.787_dp !conversion from Tesla to Ry
+ bfield%bfield(iatom,1) = bfield%bfield_strength(iatom)*cos(bfield%phi(iatom))*sin(bfield%theta(iatom))
+ bfield%bfield(iatom,2) = bfield%bfield_strength(iatom)*sin(bfield%phi(iatom))*sin(bfield%theta(iatom))
+ bfield%bfield(iatom,3) = bfield%bfield_strength(iatom)*cos(bfield%theta(iatom))
+ !write(*,*) iatom,bfield%theta(iatom),bfield%phi(iatom),bfield%bfield_strength(iatom),bfield%bfield(iatom,1),bfield%bfield(iatom,2),bfield%bfield(iatom,3)
+ end do
+ ! close(33952084)
+ first=0
+ end subroutine read_bfield
+
+ subroutine read_numbofbfields(natom)
+ implicit none
+ integer,intent(in) :: natom
+ integer :: ios,linecount,ierror
+ character(len=200) :: string1
+
+ open(unit=55493215, file='bfield.dat', status='old', iostat=ierror)
+ ios=0
+ linecount = -1
+ do while (ios/=-1)
+ string1=this_readline(55493215,ios)
+ linecount=linecount+1
+ end do
+
+ if (natom/=linecount) then
+ print *,'[read_bfield] number of angles given in file bfield.dat'
+ print *,' is not correct'
+ print *,'linecount',linecount
+ print *,'natyp',natom
+ stop
+ end if
+ close(55493215)
+ end subroutine read_numbofbfields
+
+ function this_readline(ifile,ios)
+ !--------------------------------------------------------
+ !-- reads the next line in file unit ifile --
+ !--------------------------------------------------------
+ !-- files starting with a dash (#) are treated as --
+ !-- a comment !!! --
+ !-- OUTPUT: next line which is not commented out --
+ !-- error variable IOS (should be zero) --
+ !--------------------------------------------------------
+ ! input variables
+ implicit none
+ integer,intent(in) :: ifile
+ integer,intent(out) :: ios
+ ! local variables
+ character(len=200) ::this_readline
+ do
+ read(unit=ifile,fmt='(A)', iostat=ios) this_readline
+ if (ios/=0 .or. this_readline(1:1)/='#') exit
+ end do
+ end function this_readline
+
+
+ !------------------------------------------------------------------------------------
+ !> Summary: Adds magnetic field to the LL' expansion of the potential
+ !> Author: Sascha Brinker
+ !> Category: KKRhost, bfield
+ !> Deprecated: False
+ !> Calculates the LL' expansion of a magnetic field.
+ !> There are two magnetic field, which can be added: a homogeneous magnetic
+ !> field read in from bfield.dat and a constraining field, which compensates
+ !> the magnetic torque.
+ !> @note The magnetic field is added in the following form:
+ !> $ H = H_0 - \sigma \cdot \vec{B} $
+ !> The input magnetic field is read in from bfield.dat.
+ !> It is homogeneous within each cell.
+ !> @endnote
+ !> @note Runs only with the new solver and either spin-orbit coupling or
+ !> noncollinear magnetism.
+ !> @endnote
+ !------------------------------------------------------------------------------------
+ subroutine add_bfield(bfield,iatom,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,ifunm,icleb,cleb,thetasnew,mode,vnspll0,vnspll1,thetansll)
+
+ implicit none
+
+ type(type_bfield) , intent (in) :: bfield ! contains all relevant information about the magnetic fields
+ integer , intent (in) :: iatom ! atom index
+ integer , intent (in) :: lmax ! angular momentum cut-off
+ integer , intent (in) :: nspin ! number of spins
+ integer , intent (in) :: irmdnew ! number of radials point on the Cheby mesh
+ integer , intent (in) :: imt1 ! index muffin-tin radius
+ integer , intent (in) :: iend ! Number of nonzero gaunt coefficients
+ integer , intent (in) :: ncheb ! Number of Chebychev pannels for the new solver
+ real (kind=dp) , intent (in) :: theta ! polar angle of the magnetic moment
+ real (kind=dp) , intent (in) :: phi ! azimuthal angle of the magnetic moment
+ integer , dimension (1:(2*lmax+1)**2) , intent (in) :: ifunm ! pointer array for shapefun ! Check index and dimensions!!!!!
+ integer, dimension (ncleb, 4), intent (in) :: icleb !! Pointer array
+ real (kind=dp), dimension (ncleb), intent (in) :: cleb !! GAUNT coefficients (GAUNT) ! CHECK THE DIMENSION AND HOW IT IS USED!!!
+ real (kind=dp) , dimension (irmdnew, nfund) , intent (in) :: thetasnew ! shapefun on the Cheby mesh
+ character (len=*) , intent (in) :: mode !! either '1' or 'transpose', depending whether SOC potential is constructed for right or left solution
+ complex (kind=dp) , dimension(lmmaxd, lmmaxd, irmdnew) , intent (in) :: vnspll0 !! input potential in (l,m,s) basis
+ complex (kind=dp) , dimension(lmmaxd, lmmaxd, irmdnew) , intent (out) :: vnspll1 !! input potential in (l,m,s) basis
+ real(kind=dp) , dimension(1:(lmax+1)**2,1:(lmax+1)**2,1:irmdnew), intent(in) :: thetansll
+ !------------------------------------------------------------------------------------
+ ! local variables
+ !------------------------------------------------------------------------------------
+ integer :: lmmax
+ integer :: i
+ integer :: j
+ integer :: ilm1
+ integer :: ilm2
+ integer :: ir
+ integer :: irend
+ integer , dimension(2) :: lmstart
+ integer , dimension(2) :: lmend
+ real(kind=dp) , dimension(3) :: bin(3)
+ real(kind=dp),dimension(3) :: magdir ! direction of the magnetic moment
+ double complex , dimension(2,2) :: bs ! sigma*b_0
+ character(len=1024) :: filename
+ double complex , dimension(1:irmdnew) :: temp
+ double complex :: icompl
+ double complex :: temp2
+ logical :: debug=.False.
+ !------------------------------------------------------------------------------------
+ ! old variables
+ !------------------------------------------------------------------------------------
+ !double complex :: bxcll(2*(lmax+1)**2,2*(lmax+1)**2,nrmaxnew)
+ !double complex :: templl(2*(lmax+1)**2,2*(lmax+1)**2,nrmaxnew)
+ !------------------------------------------------------------------------------------
+ !------------------------------------------------------------------------------------
+ !!write(*,*) bfield ! contains all relevant information about the magnetic fields
+ !write(*,*) iatom ! atom index
+ !write(*,*) lmax ! angular momentum cut-off
+ !write(*,*) nspin ! number of spins
+ !write(*,*) irmdnew ! number of radials point on the Cheby mesh
+ !write(*,*) imt1 ! index muffin-tin radius
+ !write(*,*) iend ! Number of nonzero gaunt coefficients
+ !write(*,*) ncheb ! Number of Chebychev pannels for the new solver
+ !write(*,*) theta ! polar angle of the magnetic moment
+ !write(*,*) phi ! azimuthal angle of the magnetic moment
+ !write(*,*) ifunm ! pointer array for shapefun
+ !write(*,*) icleb !! Pointer array
+ !write(*,*) cleb !! GAUNT coefficients (GAUNT)
+ !------------------------------------------------------------------------------------
+ !------------------------------------------------------------------------------------
+
+ if (t_inc%i_write>1 .and. mode=='1') then
+ write(1337,'("===============================================================================")')
+ write(1337,'(" Magnetic fields for atom ",i4)') iatom
+ write(1337,'("===============================================================================")')
+ end if
+
+ !lmmax=lmmaxd ! could be replace it is still here due to copy/paste
+ lmmax=(lmax+1)**2
+ icompl=(0d0,1d0)
+ lmstart(1)= 1
+ lmstart(2)= lmmax+1
+ lmend(1)=lmmax
+ lmend(2)=2*lmmax
+
+ !if(myrank==master .and. debug) then
+ ! write(filename,'("debug_bfield_",i3.3)') iatom
+ ! open(unit=17*iatom**2,file=filename)
+ ! write(17*iatom**2,'(" mode =")')
+ ! write(17*iatom**2,*) mode
+ ! write(17*iatom**2,'(" lmax= ",i4," lmmax= ",i4," irmdnew= ",i4," imt1= ",i4," ncheb= ",i4," iend= ",i4," iatom= ",i4," nspin= ",i4," theta= ",f16.8," phi= ",f16.8)') lmax,lmmax,irmdnew,imt1,ncheb,iend,iatom,nspin,theta,phi
+ ! write(17*iatom**2,'(" bfield is =",3f16.8," theta, phi= ",2f16.8)') bfield%bfield(iatom,:),bfield%theta(iatom),bfield%phi(iatom)
+ !end if
+
+ !!!! calc LL' expansion of the shapefunction
+ !!!call calc_thetallmat(thetansll, lmax, imt1, iend, irmdnew, thetasnew, ifunm, icleb, cleb)
+ !!!
+ !!!if(myrank==master) then
+ !!! write(*,'(" thetansll = ")')
+ !!! do ilm1=1,lmmax
+ !!! do ilm2=1,lmmax
+ !!! if(sum(abs(thetansll(ilm1,ilm2,:)))>1e-8 .or. sum(abs(thetansll_new(ilm1,ilm2,:)))>1e-8) then
+ !!! write(*,'(2i4,1000es16.8)') ilm1, ilm2, thetansll(ilm1,ilm2,:)
+ !!! write(*,'(2i4,1000es16.8)') ilm1, ilm2, thetansll_new(ilm1,ilm2,:)
+ !!! end if
+ !!! end do
+ !!! end do
+ !!!end if
+
+ ! First add inhomogeneous bfield here (constraining field from xc potential)
+ !if( density%magmomentfixed == 6 ) then ! add xc field as constraining field here
+ ! write(17*iatom**2,'(" Adding xc constraining field")')
+ ! write(17*iatom**2,'(" c_xc= ",10es16.8)') bfield%c_xc(:)
+ ! !bxcll(1:lmmax,1:lmmax,:) = (vpotll(1:lmmax,1:lmmax,:)-vpotll(lmmax+1:2*lmmax,lmmax+1:2*lmmax,:))/2.d0
+ ! call vllmat(templl,cellnew%vpotnew(:,:,:),lmax,(lmax+1)**2,lmax,1, &
+ ! cellnew%nrmaxnew,gauntcoeff,zatom,cellnew%rmeshnew,2*lmmax,1,nspin,ispin,'NS')
+ ! bxcll(1:lmmax,1:lmmax,:) = (templl(1:lmmax,1:lmmax,:)-templl(lmmax+1:2*lmmax,lmmax+1:2*lmmax,:))/2.d0
+ ! write(17*iatom**2,'(" bxcll = ")')
+ ! do ilm1=1,lmmax
+ ! do ilm2=1,lmmax
+ ! if(sum(abs(bxcll(ilm1,ilm2,:)))>1e-8) then
+ ! write(17*iatom**2,'(2i4,1000es16.8)') ilm1, ilm2, bxcll(ilm1,ilm2,:)
+ ! end if
+ ! end do
+ ! end do
+ ! bs(:,:)=0.d0
+ ! ! down/down block
+ ! bs(1,1)=-bfield%c_xc(3)
+ ! ! up/up block
+ ! bs(2,2)= bfield%c_xc(3)
+ ! ! down/up block
+ ! bs(1,2)=(bfield%c_xc(1)+icompl*bfield%c_xc(2))
+ ! ! up/down block
+ ! bs(2,1)=(bfield%c_xc(1)-icompl*bfield%c_xc(2))
+ ! if (ncoll==1) then
+ ! call rotatematrix(bs,theta, phi,1,'glob->loc')
+ ! end if
+ ! if (mode=='transpose') then ! used for the left solution / Bxc is symmetric in LL' by construction
+ ! temp2 = bs(1,2)
+ ! bs(1,2) = bs(2,1)
+ ! bs(2,1) = temp2
+ ! elseif (mode=='1') then
+ ! else
+ ! stop'[bfield] mode not known'
+ ! end if
+ ! do i = 1,2
+ ! do j = 1,2
+ ! vpotll(lmstart(i):lmend(i),lmstart(j):lmend(j),:)=vpotll(lmstart(i):lmend(i),lmstart(j):lmend(j),:)-bs(i,j)*bxcll(:,:,:)
+ ! end do
+ ! end do
+ !end if
+
+ ! Add different contributions to the magnetic field
+ bin(:) = 0.d0
+ if ( t_inc%i_iteration>=bfield%itscf0 .and. t_inc%i_iteration<=bfield%itscf1 ) then ! preconvergence without adding the constraining field
+ !if(myrank==master .and. debug) write(*,'("Adding bfield for iatom="i4)') iatom
+ if(bfield%lbfield) then
+ bin(:) = bfield%bfield(iatom,:)
+ end if
+ if( bfield%lbfield_constr ) then
+ if( bfield%ibfield_constr == 0 .or. bfield%ibfield_constr == 1 ) then ! add homogenous constraining field here
+ bin(:) = bin(:) + bfield%bfield_constr(iatom,:)
+ end if
+ end if
+ end if
+
+ if(bfield%lbfield_trans) then
+ magdir(1) = sin(theta)*cos(phi)
+ magdir(2) = sin(theta)*sin(phi)
+ magdir(3) = cos(theta)
+ bin(:) = bin(:) - magdir*dot_product(magdir(:),bin(:))
+ end if
+ if (t_inc%i_write>1 .and. mode=='1') write(1337,'("iatom, bin=",i4,3es16.8)') iatom, bin
+
+ bs(:,:)=0.d0
+ ! down/down block
+ bs(1,1)=-bin(3)
+ ! up/up block
+ bs(2,2)= bin(3)
+ ! down/up block
+ bs(1,2)=(bin(1)+icompl*bin(2))
+ ! up/down block
+ bs(2,1)=(bin(1)-icompl*bin(2))
+ if(myrank==master .and. debug) write(17*iatom**2,'(" bs(glob) =",8es16.8)') bs(1,1),bs(1,2),bs(2,1),bs(2,2)
+ ! Just always rotate it even for collinear calculations
+ call rotatematrix(bs,theta, phi,1,1)!'glob->loc')
+ if(myrank==master .and. debug) write(17*iatom**2,'(" bs(loc) =",8es16.8)') bs(1,1),bs(1,2),bs(2,1),bs(2,2)
+ if (mode=='transpose') then ! used for the left solution
+ temp2 = bs(1,2)
+ bs(1,2) = bs(2,1)
+ bs(2,1) = temp2
+ elseif (mode=='1') then
+ else
+ stop '[bfield] mode not known'
+ end if
+
+ !if(myrank==master .and. debug) then
+ ! write(17*iatom**2,'(" vnspll_old = ")')
+ ! do ilm1=1,lmmaxd
+ ! do ilm2=1,lmmaxd
+ ! if(sum(abs(real(vnspll0(ilm1,ilm2,:))))>1e-8) then
+ ! write(17*iatom**2,'(2i4,1000es16.8)') ilm1, ilm2, vnspll0(ilm1,ilm2,:)
+ ! end if
+ ! end do
+ ! end do
+ !end if
+
+ if(bfield%lbfield_mt) then
+ irend = imt1
+ else
+ irend = irmdnew
+ end if
+ do i = 1,2
+ do j = 1,2
+ do ir=1,irend
+ vnspll1(lmstart(i):lmend(i),lmstart(j):lmend(j),ir)=vnspll0(lmstart(i):lmend(i),lmstart(j):lmend(j),ir)-bs(i,j)*thetansll(1:lmmax,1:lmmax,ir)
+ end do
+ if(bfield%lbfield_mt) then !add non-spherical part of normal potential
+ do ir=irend+1,irmdnew
+ vnspll1(lmstart(i):lmend(i),lmstart(j):lmend(j),ir)=vnspll0(lmstart(i):lmend(i),lmstart(j):lmend(j),ir)
+ end do
+ end if
+ end do
+ end do
+
+ !if(myrank==master .and. debug) then
+ ! write(17*iatom**2,'(" vnspll_new = ")')
+ ! do ilm1=1,lmmaxd
+ ! do ilm2=1,lmmaxd
+ ! if(sum(abs(real(vnspll1(ilm1,ilm2,:))))>1e-8) then
+ ! write(17*iatom**2,'(2i4,1000es16.8)') ilm1, ilm2, vnspll1(ilm1,ilm2,:)
+ ! end if
+ ! end do
+ ! end do
+ !end if
+
+ !close(17*iatom**2)
+ end subroutine add_bfield
+
+ !------------------------------------------------------------------------------------
+ !> Summary: Shape function LL' expansion
+ !> Author: Sascha Brinker
+ !> Category: KKRhost, geometry, new-mesh, shapefun
+ !> Deprecated: False
+ !> Calculates the LL' expansion of the shape function similarly to vllmat_new.f90
+ !> @note The input shapefunction (single L) uses pointer arrays for the lm index.
+ !> The output does not need pointers!
+ !> @endnote
+ !------------------------------------------------------------------------------------
+ subroutine calc_thetallmat(thetansll, lmax, imt1, iend, irmdnew, thetasnew, ifunm, icleb, cleb)
+
+ !use :: global_variables, only: ntotd, nfund
+
+ implicit none
+
+ integer , intent (in) :: lmax ! Angular momentum cut-off
+ integer , intent (in) :: imt1 ! index muffin-tin radius
+ integer , intent (in) :: iend ! Number of nonzero gaunt coefficients
+ integer , intent (in) :: irmdnew ! number of radials point on the Cheby mesh
+ integer, dimension (ncleb, 4), intent (in) :: icleb !! Pointer array
+ real (kind=dp), dimension (ncleb), intent (in) :: cleb !! GAUNT coefficients (GAUNT)
+ real (kind=dp) , dimension (irmdnew, nfund) , intent (in) :: thetasnew ! shapefun on the Cheby mesh
+ integer , dimension (1:(2*lmax+1)**2) , intent (in) :: ifunm ! pointer array for shapefun ! Check index and dimensions!!!!!
+ real(kind=dp) , dimension((lmax+1)**2,(lmax+1)**2,irmdnew) , intent (out) :: thetansll ! LL' expansion of the shapefunction
+ !------------------------------------------------------------------------------------
+ real(kind=dp),parameter :: rfpi=3.5449077018110318
+ real(kind=dp),dimension(1:irmdnew,1:(2*lmax+1)**2) :: shapefun_mod
+ real(kind=dp) :: c0ll
+ integer :: lmmax
+ integer :: lmmax2
+ integer :: ilm
+ integer :: ifun
+ integer :: ir
+ integer :: lm1
+ integer :: lm2
+ integer :: lm3
+ integer :: j
+ logical :: debug=.False.
+
+ c0ll = 1d0/rfpi
+ lmmax = (lmax+1)**2
+ lmmax2 = (2*lmax+1)**2
+ shapefun_mod(:,:) = 0.d0
+ shapefun_mod(1:imt1,1) = rfpi ! is multipled by C_LL^0
+ shapefun_mod(imt1+1:irmdnew,1) = thetasnew(imt1+1:irmdnew,1)
+ ! convert from pointer to real ilmdo ilm=2,lmmax2
+ do ilm=2,lmmax2
+ ifun = ifunm(ilm)
+ if(.not. ifun == 0) then !shapefun%lmused(ilm)==1) then
+ !if(myrank==master .and. debug) write(17*iatom**2,'(" converted ifun= ",i4," to ilm= ",i4)') ifun, ilm
+ shapefun_mod(imt1+1:irmdnew,ilm) = thetasnew(imt1+1:irmdnew,ifun)
+ end if
+ end do
+ !if(myrank==master .and. debug) write(17*iatom**2,'(" cellnew%shapefun = ")')
+ !do ilm= 1,lmmax2
+ ! if(sum(abs(thetasnew(:,ilm)))>1e-8) then
+ ! if(myrank==master .and. debug) write(17*iatom**2,'(i4,1000es16.8)') ilm, thetasnew(:,ilm)
+ ! end if
+ !end do
+ !if(myrank==master .and. debug) write(17*iatom**2,'(" shapefun_mod = ")')
+ !do ilm= 1,lmmax2
+ ! if(sum(abs(shapefun_mod(:,ilm)))>1e-8) then
+ ! if(myrank==master .and. debug) write(17*iatom**2,'(i4,1000es16.8)') ilm, shapefun_mod(:,ilm)
+ ! end if
+ !end do
+
+ thetansll(:,:,:)=0.d0
+ ! diagonal part (not contained in gaunt-coeff)
+ do ilm = 1,lmmax
+ thetansll(ilm,ilm,:) = shapefun_mod(:,1)*c0ll
+ end do
+ !write(*,'("ifunm=",1000i4)') ifunm(:)
+ do j = 1,iend !gauntcoeff%iend
+ lm1 = icleb(j, 1)! gauntcoeff%icleb(j,1) ! lmax
+ lm2 = icleb(j, 2)! gauntcoeff%icleb(j,2) ! lmax
+ lm3 = icleb(j, 3)! gauntcoeff%icleb(j,3) ! 2*lmax
+ !write(17*iatom**2,'("lm1,lm2,lm3 =",3i4,2es16.8)') lm1,lm2,lm3,cleb(j)
+ if(lm1<= lmmax .and. lm2 <= lmmax .and. lm3<= lmmax2) then
+ ifun = ifunm(lm3)
+ if(.not. ifun == 0) then !shapefun%lmused(ilm)==1) then
+ !write(*,'("lm1,lm2,lm3,cleb",3i4,10e16.8)') lm1,lm2,lm3,cleb(j)
+ do ir = 1,irmdnew!cellnew%nrmaxnew
+ thetansll(lm1,lm2,ir) = thetansll(lm1,lm2,ir)+cleb(j)*shapefun_mod(ir,lm3)
+ thetansll(lm2,lm1,ir) = thetansll(lm2,lm1,ir)+cleb(j)*shapefun_mod(ir,lm3)
+ end do
+ end if
+ end if
+ end do
+ !do lm1 = 1,lmmax
+ ! do lm2 = 1,lm1-1
+ ! do ir = 1, irmdnew
+ ! thetansll(ir,lm2,lm1) = thetansll(ir,lm1,lm2)
+ ! end do
+ ! end do
+ !end do
+ !if(myrank==master .and. debug) write(17*iatom**2,'(" thetansll = ")')
+ !do lm1=1,lmmax
+ ! do lm2=1,lmmax
+ ! if(sum(abs(thetansll(:,lm1,lm2)))>1e-8) then
+ ! if(myrank==master .and. debug) write(17*iatom**2,'(2i4,1000es16.8)') lm1, lm2, thetansll(:,lm1,lm2)
+ ! end if
+ ! end do
+ !end do
+
+ end subroutine calc_thetallmat
+
+end module mod_bfield
+
+
+
+
+
diff --git a/source/common/global_variables.F90 b/source/common/global_variables.F90
index a6b93d23c32126b3482a248923bc30b490cfb556..4941bd9ccfeaa289f484f0e2da594b2ead76c5bb 100644
--- a/source/common/global_variables.F90
+++ b/source/common/global_variables.F90
@@ -91,6 +91,7 @@ module global_variables
real (kind=dp) :: pot_ns_cutoff = -1 !! threshold below which non-spherical part of the potential is cut off (done in main2)
real (kind=dp) :: mixfac_broydenspin = 0.01 !! broyden spin mixing factor
real (kind=dp) :: qbound_spin = -1 !! spin mixing qbound in degrees (if rms of spin directions is < qbound all angles are fixed, defaut negative value means no automatic fixing)
+ real (kind=dp) :: angles_cutoff = -1._dp !! MdSD: threshold for the magnitude of the spin moment below which the angles stop being updated in linear mixing
end module global_variables
diff --git a/source/common/mympi.F90 b/source/common/mympi.F90
index 4950191c0deea709a319419d29cf4a167033d76c..4994a792e8311b7744cd95a8e185916a66c6564d 100644
--- a/source/common/mympi.F90
+++ b/source/common/mympi.F90
@@ -854,7 +854,7 @@ contains
!-------------------------------------------------------------------------------
subroutine mympi_main1c_comm_newsosol2(lmaxd1,lmmaxd,ielast,nqdos,npotd,natypd, &
lmpotd,irmd,mmaxd,den,denlm,muorb,espv,r2nef,rho2ns,denefat,denef,denmatn, &
- angles_new,totmoment,mympi_comm)
+ angles_new,totmoment,bconstr,mympi_comm)
use :: mpi
use :: mod_datatypes, only: dp
@@ -878,6 +878,7 @@ contains
real (kind=dp), dimension(natypd), intent (inout) :: denefat
real (kind=dp), dimension(natypd, 2), intent (inout) :: angles_new
real (kind=dp), dimension(natypd), intent (inout) :: totmoment
+ real (kind=dp), dimension(4, natypd), intent (inout) :: bconstr ! MdSD: constraining fields
real (kind=dp), dimension(0:lmaxd1, npotd), intent (inout) :: espv
real (kind=dp), dimension(0:lmaxd1+1, 3, natypd), intent (inout) :: muorb !! orbital magnetic moment
real (kind=dp), dimension(irmd, lmpotd, natypd, 2), intent (inout) :: r2nef
@@ -988,6 +989,15 @@ contains
call dcopy(idim, work, 1, totmoment, 1)
deallocate (work)
+ ! MdSD: constraining fields
+ idim = 4*natypd
+ allocate (work(4,natypd,1,1))
+ work = 0.0_dp
+ call mpi_reduce(bconstr, work(:,:,1,1), idim, mpi_double_precision, mpi_sum, master, mympi_comm, ierr)
+ if (ierr/=0) stop '[mympi_main1c_comm_newsosol2] Error in MPI_REDUCE for bconstr'
+ call dcopy(idim, work, 1, bconstr, 1)
+ deallocate (work)
+
end subroutine mympi_main1c_comm_newsosol2
#endif
@@ -1230,7 +1240,7 @@ contains
integer (kind=mpi_address_kind) :: base !! base address of first entry
- n = 65
+ n = 66
allocate (blocklen1(n), etype1(n), disp1(n), stat=ierr)
if (ierr/=0) stop 'error allocating arrays in bcast_global_variables'
@@ -1299,6 +1309,7 @@ contains
call mpi_get_address(pot_ns_cutoff, disp1(63), ierr)
call mpi_get_address(mixfac_broydenspin, disp1(64), ierr)
call mpi_get_address(qbound_spin, disp1(65), ierr)
+ call mpi_get_address(angles_cutoff, disp1(66), ierr)
! find displacements of variables
base = disp1(1)
diff --git a/source/common/spinorbit_ham.f90 b/source/common/spinorbit_ham.f90
index 4f2829981526c6442fb15c3153497747984173bd..5f08e33e34a5825191d5e683c9d7718883a519c2 100644
--- a/source/common/spinorbit_ham.f90
+++ b/source/common/spinorbit_ham.f90
@@ -115,11 +115,12 @@ contains
! contruct LS matrix (output: lsmh)
call spin_orbit_compl(lmax, lmmaxd, lsmh)
- ! roate LS matrix
- ncoll = 1
- if (ncoll==1) then
- call rotatematrix(lsmh, theta, phi, lmmaxd, 1)
- end if
+ ! rotate LS matrix
+ ! If statement not needed
+ ! ncoll = 1
+ ! if (ncoll==1) then
+ call rotatematrix(lsmh, theta, phi, lmmaxd, 1)
+ !end if
if (mode=='transpose') then
do lm1 = 1, 2*lmmaxd
diff --git a/source/voronoi/inc.geometry b/source/voronoi/inc.geometry
index 9bfe25e651f358248b179fedd47faceaea46b18d..88e6bd06ca2b6c74928976d9d4f4c9fd1e74d6ad 100644
--- a/source/voronoi/inc.geometry
+++ b/source/voronoi/inc.geometry
@@ -6,7 +6,7 @@
parameter (NIMPD = 500)
! parameter nembd for number of basis atoms in embeding positions around the real atomic pos.
integer nembd
- parameter (NEMBD = 50 )
+ parameter (NEMBD = 100 )
! parameter nlembd for number of layers for embeding positions around the real atomic pos.
integer NLEMBD
parameter (NLEMBD = 100)
diff --git a/tests/KKRhost/run_multi_node.py b/tests/KKRhost/run_multi_node.py
index fa33337cac82f28ce8734fbf867ecd5c4fa9fedc..e429a8c90712547fa269b9a5949491c7ca11d38d 100755
--- a/tests/KKRhost/run_multi_node.py
+++ b/tests/KKRhost/run_multi_node.py
@@ -32,15 +32,15 @@ for mode in modes:
path = testcase+'_'+mode+'_'+str(npara[0])+'_'+str(npara[1])
if path not in os.listdir('.'):
job = 'mkdir '+path
- print job
+ print(job)
call(job, shell=True)
job = 'cd '+path+'; '
job+= 'ln -s ../test_inputs/test_%s_*/* .; '%(testcase.replace('test_run',''))
if global_options != '':
job+= global_options+'; '
job+= 'export OMP_NUM_THREADS=%i; srun --nodes=%i --ntasks-per-node=%i ../../kkr.x | tee out_kkr'%(npara[0], npara[1]/(8/npara[0]), 8/npara[0])
- print job
+ print(job)
call(job, shell=True)
job = 'cd '+path+'; rm -f gmat tmat gref *for* inputcard_generated.txt'
- print job
+ print(job)
call(job, shell=True)
diff --git a/tests/KKRhost/run_parallel.py b/tests/KKRhost/run_parallel.py
index 1c390171d978b0932efdd07154d9a2781c2bb302..b916b0eae482399f90c9f27d8d470e160ee10550 100755
--- a/tests/KKRhost/run_parallel.py
+++ b/tests/KKRhost/run_parallel.py
@@ -9,12 +9,12 @@ if len(sys.argv)>1:
try:
test_coverage = int(sys.argv[1])
except:
- print 'Error! argument can only be an integer but got {}'.format(sys.argv[1])
+ print('Error! argument can only be an integer but got {}'.format(sys.argv[1]))
sys.exit()
else:
test_coverage = 0
-print 'test coverage input:', test_coverage
+print('test coverage input:', test_coverage)
# some global settings
modes = ['omp', 'mpi', 'hybrid'] #['serial', 'omp', 'mpi', 'hybrid']
@@ -50,11 +50,11 @@ if test_coverage<0:
npara_pairs = [[1,1]]
test_coverage = -test_coverage
-print 'settings:'
-print 'modes:', modes
-print 'para_pairs:', npara_pairs
-print 'testcase', array(test_systems)[test_coverages[test_coverage]]
-print 'SOCrun:', SOCrun
+print('settings:')
+print('modes:', modes)
+print('para_pairs:', npara_pairs)
+print('testcase', array(test_systems)[test_coverages[test_coverage]])
+print('SOCrun:', SOCrun)
# loop over all combinations
for mode in modes:
@@ -83,7 +83,7 @@ for mode in modes:
path = testcase+'_'+mode+'_'+str(npara[0])+'_'+str(npara[1])
if path not in os.listdir('.'):
job = 'mkdir '+path
- print job
+ print(job)
call(job, shell=True)
job = 'cd '+path+'; '
job+= 'ln -s ../test_inputs/test_%s_*/* .; '%(testcase.replace('test_run',''))
@@ -92,8 +92,8 @@ for mode in modes:
if global_options != '':
job+= global_options+'; '
job+= 'export OMP_NUM_THREADS=%i; mpirun -np %i ../../kkr.x | tee out_kkr'%(npara[0], npara[1])
- print job
+ print(job)
call(job, shell=True)
job = 'cd '+path+'; rm -f gmat tmat gref *for* inputcard_generated.txt'
- print job
+ print(job)
call(job, shell=True)
diff --git a/tests/KKRhost/run_serial.py b/tests/KKRhost/run_serial.py
index 0e595d0e6bbc1b1a569dfe565323d41f242a398b..1c088329616e2ba83cba9224735627f7b1c75f17 100755
--- a/tests/KKRhost/run_serial.py
+++ b/tests/KKRhost/run_serial.py
@@ -9,7 +9,7 @@ if len(sys.argv)>1:
try:
test_coverage = int(sys.argv[1])
except:
- print 'Error! argument can only be an integer but got {}'.format(sys.argv[1])
+ print('Error! argument can only be an integer but got {}'.format(sys.argv[1]))
sys.exit()
else:
test_coverage = 0
@@ -44,15 +44,15 @@ for mode in modes:
path = testcase+'_'+mode+'_'+str(npara[0])+'_'+str(npara[1])
if path not in os.listdir('.'):
job = 'mkdir '+path
- print job
+ print(job)
call(job, shell=True)
job = 'cd '+path+'; '
job+= 'ln -s ../test_inputs/test_%s_*/* .; '%(testcase.replace('test_run',''))
if global_options != '':
job+= global_options+'; '
job+= 'export OMP_NUM_THREADS=%i; mpirun -np %i ../../kkr.x | tee out_kkr'%(npara[0], npara[1])
- print job
+ print(job)
call(job, shell=True)
job = 'cd '+path+'; rm -f gmat tmat gref *for* inputcard_generated.txt'
- print job
+ print(job)
call(job, shell=True)
diff --git a/tests/KKRhost/test_inputs/test_24_BXCSCL/inputcard b/tests/KKRhost/test_inputs/test_24_BXCSCL/inputcard
new file mode 100644
index 0000000000000000000000000000000000000000..5ed58e2e80b73778f19b5f055217dbb8df867733
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_24_BXCSCL/inputcard
@@ -0,0 +1,38 @@
+================================================================================
+ * * * G E O M E T R Y * * *
+================================================================================
+ALATBASIS= 5.423 lattice constant (in a.u.)
+BRAVAIS (units of lattice constant)
+ 1.0 0.0 0.0
+ 0.0 1.0 0.0
+ 0.0 0.0 1.0
+NAEZ= 2 (Number of sites in the unit cell)
+CARTESIAN= T
+<RBASIS> <ZATOM> <SHAPE> <BXCSCL>
+ 0.0 0.0 0.0 26. 1 1.1
+ 0.5 0.5 0.5 26. 1 0.9
+
+================================================================================
+ * * * A C C U R A C Y * * *
+================================================================================
+NSPIN= 2 (1/2 paramagnetic/spin polarized calc.)
+LMAX= 3 (cutoff in the expansion:2 in OK, 3 good, 4 very good)
+INS= 1 (0/1: asa/full-pot)
+KSHAPE= 2 (0/2: asa/full-pot, needed for voronoi)
+RCLUSTZ= 2.00d0 (parameters for the screening clusters)
+BZDIVIDE= 10 10 10 (Brillouin zone mesh)
+<set_kmesh_large>= T
+ICST= 3 (Born iterations)
+<MPI_SCHEME>= 2
+KEXCOR= 2
+--------------------------------------------------------------------------------
+EMIN EMAX TEMPR NPOL NPT1 NPT2 NPT3 (energy contour: only next line is read in)
+-0.30 1.10 502.78d0 10 4 14 4 <-- for scf
+--------------------------------------------------------------------------------
+RMAX= 7.0d0 GMAX= 65.0d0 (parameters for Madelung sums)
+================================================================================
+ * * * C O N V E R G E N C E * * *
+================================================================================
+QBOUND NSTEPS IMIX STRMIX BRYMIX ITDBRY FCM
+ 5.E-8 1 5 0.05 0.05 40 20.0
+--------------------------------------------------------------------------------
diff --git a/tests/KKRhost/test_inputs/test_24_BXCSCL/potential b/tests/KKRhost/test_inputs/test_24_BXCSCL/potential
new file mode 100644
index 0000000000000000000000000000000000000000..24f9355148b2b99c5178cf2376c4f73cc41ca1dc
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_24_BXCSCL/potential
@@ -0,0 +1,1356 @@
+Fe26 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1755-g2013fc87_intel_20210504115732
+ 2.324745603537891 5.423000000000000 2.324745603536279
+ 26.00000
+ 3.03155 0.679269648130887 0.759806224876576
+484
+ 0.25000000D-01 0.38733416D-03
+ 5 1
+ 0 -5.11973088428D+02
+ 0 -5.88221941835D+01
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+ 1 -5.00204085665D+01
+ 1 -3.07010549250D+00
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diff --git a/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/out b/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/out
new file mode 100644
index 0000000000000000000000000000000000000000..17bbb6d65cdcef234dc6451d01000b973aa96062
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/out
@@ -0,0 +1,39 @@
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ !!! Most output written to output.myrank.txt files !!!
+ !!! please check these files as well !!!
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ Screened Korringa-Kohn-Rostoker Electronic Structure Code
+ for Bulk and Interfaces
+ Juelich-Munich 2001 - 2018
+
+ Code version: v3.1-1755-g2013fc87
+ Compile options: intel mpi
+ serial number for files: JuKKR_v3.1-1755-g2013fc87_intel_20210504115836
+ Number of MPI ranks used: 64
+
+*******************************************************************************
+
+ Calling MADELUNG3D
+ Exited MADELUNG3D
+ ++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ +++ SCF ITERATIONS START +++
+ ++++++++++++++++++++++++++++++++++++++++++++++++++++++
+started on 2021/ 5/ 4 at 11:58:37
+ Ne spin dn Ne spin up m_spin
+ TOT 2.75857651 5.21686422 2.4583
+ TOT 3.05076882 4.97379043 1.9230
+ ITERATION 1 charge neutrality in unit cell = -0.000000
+ TOTAL mag. moment in unit cell = 4.381309
+ new E FERMI 0.6792696487 DOS(E_F) = 15.898434
+ ITERATION 1 average rms-error : v+ + v- = 1.1394D-08
+ v+ - v- = 2.4815D-09
+TOTAL ENERGY in ryd. : -5082.25595695
+
+ ++++++ SCF ITERATION CONVERGED ++++++
+*******************************************************************************
+Iteration finished on 2021/ 5/ 4 at 11:58:38
+ -------------------MEMORY CONSUMPTION REPORT-----------------------
+ 173 allocations and 294 deallocations, remaining memory(B):-18605626
+ Memory occupation peak: 20548 kB
+ For the array: "RHO2NSNM" in routine "main2"
+ -----------------END MEMORY CONSUMPTION REPORT---------------------
diff --git a/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/output.0.txt b/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/output.0.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d9d6078fdab1ce5a432089a9bdf25871256512d3
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/output.0.txt
@@ -0,0 +1,466 @@
+# serial: JuKKR_v3.1-1755-g2013fc87_intel_20210504115836
+ Screened Korringa-Kohn-Rostoker Electronic Structure Code
+ for Bulk and Interfaces
+ Juelich-Munich 2001 - 2018
+
+ Code version: v3.1-1755-g2013fc87
+ Compile options: intel mpi
+ serial number for files: JuKKR_v3.1-1755-g2013fc87_intel_20210504115836
+ Number of MPI ranks used: 64
+
+*******************************************************************************
+
+-------------------------------------------------------------------------------
+*** Inspecting run- and test-options ***
+ <<< Reading in new style of run-options. >>>
+# List of run options:
+ <calc_GF_Efermi>= F calculation of cluster Green function at E Fermi (former: 'GF-EF')
+ <set_cheby_nospeedup>= F always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')
+ <set_cheby_nosoc>= F set SOC strength to 0 for all atoms (former: 'NOSOC')
+ <decouple_spins_cheby>= F decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only
+ <calc_complex_bandstructure>= F complex band structure (former: 'COMPLEX')
+ <calc_exchange_couplings>= F calculate magnetic exchange coupling parameters (former: 'XCPL')
+ <calc_exchange_couplings_energy>= F write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')
+ <calc_gmat_lm_full>= F calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')
+ <dirac_scale_SpeefOfLight>= F scale the speed of light for Dirac solver (former: 'CSCALE')
+ <disable_charge_neutrality>= F no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')
+ <disable_print_serialnumber>= F deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')
+ <disable_reference_system>= F deactivate the tight-binding reference system (former: 'lrefsysf')
+ <disable_tmat_sratrick>= F deactivate SRATRICK in solver for t-matirx (former: 'nosph')
+ <fix_nonco_angles>= F fix direction of non-collinear magnetic moments (Chebychev solver) (former: 'FIXMOM')
+ <formatted_file>= F write files ascii-format. only effective with some other write-options (former: 'fileverb')
+ <impurity_operator_only>= F only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')
+ <modify_soc_Dirac>= F modify SOC for Dirac solver (former: 'SOC')
+ <no_madelung>= F do not add some energy terms (coulomb, XC, eff. pot.) to total energy (former: 'NoMadel')
+ <print_Gij>= F print cluster G_ij matrices to outfile (former: 'Gmatij')
+ <print_gmat>= F print Gmat to outfile (former: 'Gmat')
+ <print_ickeck>= F enable test-output of ICHECK matrix from gfmask (former: 'ICHECK')
+ <print_kmesh>= F output of k-mesh (former: 'k-net')
+ <print_kpoints>= F print k-points to outfile (former: 'BZKP')
+ <print_program_flow>= F monitor the program flow in some parts of the code (former: 'flow')
+ <print_radial_mesh>= F write mesh information to output (former: 'RMESH')
+ <print_refpot>= F test output of refpot (former: 'REFPOT')
+ <print_tau_structure>= F write extensive information about k-mesh symmetrization and structure of site-diagonal tau matrices to output (former: 'TAUSTRUC')
+ <print_tmat>= F print t-matrix to outfile (former: 'tmat')
+ <relax_SpinAngle_Dirac>= F relax the spin angle in a SCF calculation [only DIRAC mode] (former: 'ITERMDIR')
+ <search_Efermi>= F modify convergence parameters to scan for fermi energy only (to reach charge neutrality). (former: 'SEARCHEF')
+ <set_gmat_to_zero>= F set GMAT=0 in evaluation of density (former: 'GMAT=0')
+ <set_empty_system>= F set potential and nuclear charge to zero (former: 'zeropot')
+ <set_kmesh_large>= T set equal k-mesh (largest) for all energy points (former: 'fix mesh')
+ <set_kmesh_small>= F set equal k-mesh (smallest) for all energy points (former: 'fix4mesh')
+ <set_tmat_noinversion>= F do not perform inversion to get msst = Delta t^-1, but msst = Delta t. (former: 'testgmat')
+ <simulate_asa>= F set non-spherical potential to zero in full-potential calculation with Chebychev solver (former: 'simulasa')
+ <slow_mixing_Efermi>= F renormalize Fermi-energy shift by mixing factor during mixing (former: 'slow-neu')
+ <stop_1a>= F stop after main1a (former: 'STOP1A')
+ <stop_1b>= F stop after main1b (former: 'STOP1B')
+ <stop_1c>= F stop after main1c (former: 'STOP1C')
+ <symmetrize_gmat>= F use symmetrization [G(k) + G(-k)]/2 in k-point loop (former: 'symG(k)')
+ <symmetrize_potential_cubic>= F keep only symmetric part of potential (L=1,11,21,25,43,47). (former: 'potcubic')
+ <symmetrize_potential_madelung>= F symmetrize potential in consistency to madelung potential (former: 'potsymm')
+ <torque_operator_onlyMT>= F for torque operator: include only the part within the muffin tin (former: 'ONLYMT')
+ <torque_operator_onlySph>= F for torque operator: include only the spherically symmetric part (former: 'ONLYSPH')
+ <use_BdG>= F use Bogoliubov-de-Gennes Formalism (former: 'useBdG')
+ <use_Chebychev_solver>= F use the Chebychev solver (former: 'NEWSOSOL')
+ <use_cond_LB>= F perform calculation of conductance in Landauer-Büttiker formalism (former: 'CONDUCT')
+ <use_cont>= F no usage of embedding points. NEMB is set to 0. (former: 'CONT')
+ <use_deci_onebulk>= F in case of decimation: use same bulk on right and left. Speeds up calculations. (former: 'ONEBULK')
+ <use_decimation>= F use Decimation technique for semi-infinite systems (former: 'DECIMATE')
+ <use_ewald_2d>= F use 2D ewald sum instead of 3D sum (Attention: does not work always!) (former: 'ewald2d')
+ <use_full_BZ>= F use full Brillouin zone, i.e. switch off symmetries for k-space integration (former: 'fullBZ')
+ <use_ldau>= F use LDA+U as exchange-correlation potential (former: 'LDA+U')
+ <use_lloyd>= F use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')
+ <use_qdos>= F writes out qdos files for band structure calculations. (former: 'qdos')
+ <use_readcpa>= F read cpa t-matrix from file (former: 'readcpa')
+ <use_rigid_Efermi>= F keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')
+ <use_semicore>= F use semicore contour (former: 'SEMICORE')
+ <use_spherical_potential_only>= F keeping only spherical component of potential (former: 'Vspher')
+ <use_virtual_atoms>= F add virtual atoms (former: 'VIRATOMS')
+ <write_BdG_tests>= F test options for Bogouliubov-deGennes (former: 'BdG_dev')
+ <write_DOS>= F write out DOS files in any case (also if npol!=0) (former: 'DOS')
+ <write_DOS_lm>= F write out DOS files with decomposition into l and m components (former: 'lmdos')
+ <write_gmat_plain>= F write out Green function as plain text file (former: 'GPLAIN')
+ <write_green_host>= F write green function of the host to file `green_host` (former: 'WRTGREEN')
+ <write_green_imp>= F write out impurity Green function to GMATLL_GES (former: 'GREENIMP')
+ <write_complex_qdos>= F write complex qdos to file (former: 'compqdos')
+ <write_cpa_projection_file>= F write CPA projectors to file (former: 'projfile')
+ <write_deci_pot>= F write decimation-potential file (former: 'deci-pot')
+ <write_deci_tmat>= F write t-matrix to file 'decifile' (former: 'deci-out')
+ <write_density_ascii>= F write density rho2ns to file densitydn.ascii (former: 'den-asci')
+ <write_energy_mesh>= F write out the energy mesh to file `emesh.scf` (former: 'EMESH')
+ <write_generalized_potential>= F write potential in general format. Usually prepares for running the VORONOI program. (former: 'GENPOT')
+ <write_gmat_file>= F write GMAT to file (former: 'gmatfile')
+ <write_gref_file>= F write GREF to file (former: 'greffile')
+ <write_gmat_ascii>= F write GMAT to formatted file `gmat.ascii` (former: 'gmatasci')
+ <write_kkrimp_input>= F write out files for KKRimp-code (former: 'KKRFLEX')
+ <write_kkrsusc_input>= F write out files for KKRsusc-code (former: 'KKRSUSC')
+ <write_kpts_file>= F write and read k-mesh to/from file `kpoints` (former: 'kptsfile')
+ <write_lloyd_cdos_file>= F write Lloyd array to file (former: 'wrtcdos')
+ <write_lloyd_dgref_file>= F write Lloyd array to file (former: 'wrtdgref')
+ <write_lloyd_dtmat_file>= F write Lloyd array to file (former: 'wrtdtmat')
+ <write_lloyd_file>= F write several Lloyd-arrays to files (former: 'llyfiles')
+ <write_lloyd_g0tr_file>= F write Lloyd array to file (former: 'wrtgotr')
+ <write_lloyd_tralpha_file>= F write Lloyd array to file (former: 'wrttral')
+ <write_madelung_file>= F write madelung summation to file 'abvmad.unformatted' instead of keeping it in memory (former: 'madelfil')
+ <write_pkkr_input>= F write out files for Pkkprime-code (former: 'FERMIOUT')
+ <write_pkkr_operators>= F for Fermi-surface output: calculate various operators in KKR basis. (former: 'OPERATOR')
+ <write_potential_tests>= F write potential at different steps in main2 to different files (former: 'vintrasp' and 'vpotout')
+ <write_rho2ns>= F write array rho2ns into file out_rhoval (from main1c) and out_rhotot (from main2) (former: 'RHOVALTW' and 'RHOVALW')
+ <write_rhoq_input>= F write out files needed for rhoq module (Quasiparticle interference) (former: 'rhoqtest')
+ <write_tmat_file>= F write t-matix to file (former: 'tmatfile')
+ <write_tb_coupling>= F write couplings in tight-binging reference system to file `couplings.dat` (former: 'godfrin')
+ <calc_wronskian>= F calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)
+ <use_broyden_spinmix>= F use broyden spin mixing for noncollinear angles
+ <write_angles_alliter>= F write out noncollinear angles for all iterations
+ ABASIS BBASIS CBASIS
+ 1.00000000 1.00000000 1.00000000
+--------------+--------------+--------------+----------------------------------
+ ALAT = 5.42300000
+ NSPIN
+ 2
+---+---------------------------------------------------------------------------
+ Cell information <SHAPE>:
+ INIPOL
+ 0 0
+---+---+---+---+---+---+---+---+---+---+---------------------------------------
+---+---------------------------------------------------------------------------
+ INTERVX INTERVY INTERVZ
+ 10 10 10
+---------+---------+---------+-------------------------------------------------
+ Parameters used for the cluster calculation
+ Clusters inside spheres with radius R = 2.00000000000000
+---+---------------------------------------------------------------------------
+ RBASIS
+SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ
+---+--------------+--------------+--------------+------------------------------
+ 1 0.00000000 0.00000000 0.00000000 0.0 0.0 0 1 1
+ 2 0.50000000 0.50000000 0.50000000 0.0 0.0 0 1 2
+ ATOMINFOC or ATOMINFO:
+ NATYP
+ 2
+ Z lmx KFG cls pot ntc MTFAC irns SITE CONC
+---+---------------------------------------------------------------------------
+ 26. 0 0000 1 0 1 0.0000 -1 1 1.00000
+ 26. 0 0000 1 0 1 0.0000 -1 2 1.00000
+---+---+-------+---+---+---+-------+---+---------------------------------------
+---+---------------------------------------------------------------------------
+ NSTEPS
+ 1
+---+---------------------------------------------------------------------------
+ I12=" "
+ I13="potential "
+ I40=" "
+ I19="shapefun "
+ I25="scoef "
+ lmax
+ 3
+---+---------------------------------------------------------------------------
+ EMIN EMAX TK
+ -0.300000 1.100000 502.780000
+-----------+-----------+-----------+-------------------------------------------
+ NPOL NPNT1 NPNT2 NPNT3
+ 10 4 14 4
+------+------+------+------+---------------------------------------------------
+------+------+------+----------------------------------------------------------
+ IFILE IPE ISHIFT ESHIFT
+ 13 1 0 0.000000
+------+------+------+-----------+----------------------------------------------
+ KSHAPE IRM INS ICST INSREF
+ 2 900 1 3 0
+------+------+------+------+------+--------------------------------------------
+ KCOR KVREL KWS KHYP KHFIELD KXC
+ 2 1 2 0 0 2
+------+------+------+------+------+------+-------------------------------------
+ KTE KPRE KEFG KVMAD
+ 1 1 0 0
+------+------+------+------+------+--------------------------------------------
+ IMIX IGF ICC
+ 5 0 0
+------+------+------+------+---------------------------------------------------
+ ITDBRY
+ 40
+------+------------------------------------------------------------------------
+ STRMIX FCM QBOUND
+ 0.050000 20.000000 0.000000
+-----------+-----------+-----------+-------------------------------------------
+ BRYMIX
+ 0.050000
+-----------+-------------------------------------------------------------------
+ external magnetic hfield : 0.0000
+ VCONST : 0.000000
+ mixing factor used : 0.050000
+ convergence quality required : 5.00D-08
+ make use of CPA algorithm : NO
+
+ check of dimension-data consistency
+ -----------------------------------
+ lmax : ( 3, 3)
+ natyp : ( 2, 2)
+ irm : ( 900, 900)
+ nspin : ( 2, 2)
+
+
+
+ full potential calculation - cut off of non spherical potential
+ >
+
+ representive atom no. 1 irns : -1 irnsd : 890
+ representive atom no. 2 irns : -1 irnsd : 890
+
+
+ spin polarized calculation
+ s.r.a. calculation
+ core relaxation nonsra
+ exact cell treatment (shape correction)
+ Vosko,Wilk,Nusair exchange-correlation potential
+ non spherical input potential for cluster
+ using 3-th. born approximation
+ *******************************************************************************
+ IXIPOL
+ 0 0
+---+---+---+---+---+---+---+---+---+---+---------------------------------------
+ NAEZ NEMB
+ 2 0
+-------+-------+-------+-------------------------------------------------------
+ NCLS NREF NINEQ
+ 1 0 2
+-------+-------+-------+-------------------------------------------------------
+---+---+---+---+---+---+---+---+---+---+---------------------------------------
+
+-------+-------+-------+-------+-------+-------+-------+-----------------------
+ < MEMWFSAVE >, use default: 0
+ < UNITMEMWFSAVE >, use default: 2
+ (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE)
+ automatically speeding up calculation (use option <set_cheby_nospeedup> to prev
+ ent this)
+ this diables wf saving automatically
+-------------------------------------------------------------------------------
+ KMROT
+ 0
+-------+-------+-------+-------------------------------------------------------
+ >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<<
+===============================================================================
+ LATTIX99: bulk geometry mode
+===============================================================================
+
+ Lattice constants : ALAT = 5.42300000 2*PI/ALAT = 1.15861798
+
+ Direct lattice cell vectors :
+
+ normalised (ALAT) a.u.
+ -------------------------------- --------------------------------
+ a_1: 1.000000 0.000000 0.000000 5.423000 0.000000 0.000000
+ a_2: 0.000000 1.000000 0.000000 0.000000 5.423000 0.000000
+ a_3: 0.000000 0.000000 1.000000 0.000000 0.000000 5.423000
+ -------------------------------- --------------------------------
+
+ Unit cell volume : V = 1.00000000 (ALAT**3) = 159.48462197 (a.u.**3)
+
+ WARNING : Unit cell volume inconsistent with the average WS-radius
+ Unit cell volume = 159.48462197
+ NAEZ * WSRav^3 * 4*PI/3 = 0.00000000
+ difference = 159.48462197
+
+ Reciprocal lattice cell vectors :
+
+ normalised (2*PI/ALAT) 1/a.u.
+ -------------------------------- --------------------------------
+ b_1: 1.000000 0.000000 0.000000 1.158618 0.000000 0.000000
+ b_2: 0.000000 1.000000 0.000000 0.000000 1.158618 0.000000
+ b_3: 0.000000 0.000000 1.000000 0.000000 0.000000 1.158618
+ -------------------------------- --------------------------------
+
+ < RRGEN > : generation of real space mesh RR(NR)
+
+ Radius R : 9.232061 (ALAT units)
+ R**2 : 85.230947 (ALAT**2 units)
+ mesh divisions : 9 9 9
+ vectors created : 3287
+
+===============================================================================
+ SCALEVEC: scale site coordinates
+ bring all to CARTESIAN system
+===============================================================================
+
+ Site coordinates will not be scaled
+ CARTESIAN coordinates
+ ---> No transformation required
+
+ ---------------------------------------------------
+ Positions of (ALL) generated sites
+ in CARTESIAN coordinates (ALAT units)
+ ---------------------------------------------------
+ IQ x y z IT
+ ---------------------------------------------------
+ 1 0.000000 0.000000 0.000000 1
+ 2 0.500000 0.500000 0.500000 2
+ ---------------------------------------------------
+
+ >>> CLSGEN_TB: generation of cluster coordinates
+ RCUT = 2.00000000000000 RCUTXY = 2.00000000000000
+ Spherical Clusters are created
+ clsgen_tb: cluster size of site: 1 : 65
+ clsgen_tb: Touching RMT of site: 1 : 0.433012701892219
+ clsgen_tb: cluster size of site: 2 : 65
+ clsgen_tb: Touching RMT of site: 2 : 0.433012701892219
+ Clusters from clsgen_tb:
+CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 65
+CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 65
+ Coupling matrix:
+ 1 11
+ 2 11
+ Sub clsgen_tb exiting <<<<<<<<<<<<<
+ Dimension and Input Data CHECK
+ ncell : 1 2
+ nfun : 15 289
+ <#Fe26 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Fe26 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Fe26 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Fe26 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+Doing calculation with potential: 7504efadbf9df9420a81d98a5af3fe19 potential
+Doing calculation with shapefun: 4572b6645510774b66317ed3941e4b3d shapefun
+
+===============================================================================
+ EPATHTB: generates a complex E contour
+===============================================================================
+
+ E min = -0.300000 (Ry) Fermi energy = 0.679270 (Ry)
+ E max = 0.679270 (Ry) Temperature = 502.780000 (K )
+ --------------------------------------------------------------
+ GF integration rectangular contour ( ImE > 0 )
+ Number of energy points : 32 poles =10
+ contour: N1 = 4, N2 = 14, N3 = 4
+
+ >>> SHAPE : IMAXSH( 878),NGSHD : 60000
+===============================================================================
+ MADELUNG3D: setting bulk Madelung coefficients
+===============================================================================
+
+ < LATTICE3D > : generating direct/reciprocal lattice vectors
+
+ R max = 37.96100 (a.u.)
+ G max = 11.98599 (1/a.u.)
+
+ vectors shells max. R
+ ------------------------------
+ Direct lattice 1419 43 37.96100
+ Recipr. lattice 4697 92 11.98484
+ ------------------------------
+
+ < STRMAT > : calculating lattice sums
+
+===============================================================================
+ BZKINT0: finding symmetry, setting BZ integration
+===============================================================================
+
+ < FINDGROUP > : Finding symmetry operations
+
+ ------------------------------------------------------------
+ 3D symmetries:
+ found for this lattice: 48
+ ------------------------------------------------------------
+ E C3alfa C3beta C3gamma C3delta
+ C3alfa-1 C3beta-1 C3gamma-1 C3delta-1 C2x
+ C2y C2z C4x C4y C4z
+ C4x-1 C4y-1 C4z-1 C2a C2b
+ C2c C2d C2e C2f IE
+ IC3alfa IC3beta IC3gamma IC3delta IC3alfa-1
+ IC3beta-1 IC3gamma-1 IC3delta-1 IC2x IC2y
+ IC2z IC4x IC4y IC4z IC4x-1
+ IC4y-1 IC4z-1 IC2a IC2b IC2c
+ IC2d IC2e IC2f
+ ------------------------------------------------------------
+
+ < BZKMESH > : creating k-mesh, write to file kpoints
+
+ number of different k-meshes : 1
+ the direct lattice 48 symmetries will be used
+
+ -----------------------------------
+ k-mesh NofKs N kx N ky N kz vol BZ
+ -----------------------------------
+ 1 56 10 10 10 1.0000
+ -----------------------------------
+
+ <SYMTAUMAT> : rotation matrices acting on t/G/tau
+
+ ---------------------------------------------------------
+ ISYM INV Euler angles Unitarity
+ ---------------------------------------------------------
+ 1 E 0 0.00000 0.00000 0.00000 T
+ 2 C3alfa 0 180.00000 90.00000 -90.00000 T
+ 3 C3beta 0 0.00000 90.00000 -90.00000 T
+ 4 C3gamma 0 180.00000 90.00000 90.00000 T
+ 5 C3delta 0 0.00000 90.00000 90.00000 T
+ 6 C3alfa-1 0 -90.00000 90.00000 0.00000 T
+ 7 C3beta-1 0 -90.00000 90.00000 180.00000 T
+ 8 C3gamma-1 0 90.00000 90.00000 0.00000 T
+ 9 C3delta-1 0 90.00000 90.00000 180.00000 T
+ 10 C2x 0 180.00000 180.00000 0.00000 T
+ 11 C2y 0 0.00000 180.00000 0.00000 T
+ 12 C2z 0 180.00000 0.00000 0.00000 T
+ 13 C4x 0 -90.00000 90.00000 90.00000 T
+ 14 C4y 0 0.00000 90.00000 0.00000 T
+ 15 C4z 0 90.00000 0.00000 0.00000 T
+ 16 C4x-1 0 90.00000 90.00000 -90.00000 T
+ 17 C4y-1 0 180.00000 90.00000 180.00000 T
+ 18 C4z-1 0 -90.00000 0.00000 0.00000 T
+ 19 C2a 0 -90.00000 180.00000 0.00000 T
+ 20 C2b 0 90.00000 180.00000 0.00000 T
+ 21 C2c 0 0.00000 90.00000 180.00000 T
+ 22 C2d 0 180.00000 90.00000 0.00000 T
+ 23 C2e 0 90.00000 90.00000 90.00000 T
+ 24 C2f 0 -90.00000 90.00000 -90.00000 T
+ 25 IE 1 0.00000 0.00000 0.00000 T
+ 26 IC3alfa 1 180.00000 90.00000 -90.00000 T
+ 27 IC3beta 1 0.00000 90.00000 -90.00000 T
+ 28 IC3gamma 1 180.00000 90.00000 90.00000 T
+ 29 IC3delta 1 0.00000 90.00000 90.00000 T
+ 30 IC3alfa-1 1 -90.00000 90.00000 0.00000 T
+ 31 IC3beta-1 1 -90.00000 90.00000 180.00000 T
+ 32 IC3gamma-1 1 90.00000 90.00000 0.00000 T
+ 33 IC3delta-1 1 90.00000 90.00000 180.00000 T
+ 34 IC2x 1 180.00000 180.00000 0.00000 T
+ 35 IC2y 1 0.00000 180.00000 0.00000 T
+ 36 IC2z 1 180.00000 0.00000 0.00000 T
+ 37 IC4x 1 -90.00000 90.00000 90.00000 T
+ 38 IC4y 1 0.00000 90.00000 0.00000 T
+ 39 IC4z 1 90.00000 0.00000 0.00000 T
+ 40 IC4x-1 1 90.00000 90.00000 -90.00000 T
+ 41 IC4y-1 1 180.00000 90.00000 180.00000 T
+ 42 IC4z-1 1 -90.00000 0.00000 0.00000 T
+ 43 IC2a 1 -90.00000 180.00000 0.00000 T
+ 44 IC2b 1 90.00000 180.00000 0.00000 T
+ 45 IC2c 1 0.00000 90.00000 180.00000 T
+ 46 IC2d 1 180.00000 90.00000 0.00000 T
+ 47 IC2e 1 90.00000 90.00000 90.00000 T
+ 48 IC2f 1 -90.00000 90.00000 -90.00000 T
+ ---------------------------------------------------------
+
+ < GFSHELLS > : setting up indices of the GF blocks
+
+ Different shells for GF calculation : 2
+
+ < GFMASK > : set KKR matrix inversion algorithm
+
+ INVERSION algorithm used : FULL MATRIX
+
+===============================================================================
+ < KKR0 finished >
+===============================================================================
+
+ create_newcomms_group_ie input: 64 32 2
+ create cartesian grid: 32 2 64
+ MPI_Cart_sub
+ MPI_Comm_rank
+ MPI_Comm_size
+==================================================
+ MPI parallelization: use 64 ranks
+ create processor array of size (nat x ne) 2 x 32
+ nranks_at: 32, nranks_ie: 2
+ N_E
+ <--------------->
+ ^ ( | | | | | | | )
+ | ( | | | | | | | )
+ N_at | ( | | | | | | | )
+ | ( | | | | | | | )
+ v ( | | | | | | | )
diff --git a/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/output.000.txt b/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/output.000.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ffcbc5fd4e4b3739f48626bc0babb64b5961f29e
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/output.000.txt
@@ -0,0 +1,511 @@
+# serial: JuKKR_v3.1-1755-g2013fc87_intel_20210504115836
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+ ==========================================
+ atom: 1
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+Task 2 treats points 3 to 3,#of points= 1
+Task 3 treats points 4 to 4,#of points= 1
+Task 4 treats points 5 to 5,#of points= 1
+Task 5 treats points 6 to 6,#of points= 1
+Task 6 treats points 7 to 7,#of points= 1
+Task 7 treats points 8 to 8,#of points= 1
+Task 8 treats points 9 to 9,#of points= 1
+Task 9 treats points 10 to 10,#of points= 1
+Task 10 treats points 11 to 11,#of points= 1
+Task 11 treats points 12 to 12,#of points= 1
+Task 12 treats points 13 to 13,#of points= 1
+Task 13 treats points 14 to 14,#of points= 1
+Task 14 treats points 15 to 15,#of points= 1
+Task 15 treats points 16 to 16,#of points= 1
+Task 16 treats points 17 to 17,#of points= 1
+Task 17 treats points 18 to 18,#of points= 1
+Task 18 treats points 19 to 19,#of points= 1
+Task 19 treats points 20 to 20,#of points= 1
+Task 20 treats points 21 to 21,#of points= 1
+Task 21 treats points 22 to 22,#of points= 1
+Task 22 treats points 23 to 23,#of points= 1
+Task 23 treats points 24 to 24,#of points= 1
+Task 24 treats points 25 to 25,#of points= 1
+Task 25 treats points 26 to 26,#of points= 1
+Task 26 treats points 27 to 27,#of points= 1
+Task 27 treats points 28 to 28,#of points= 1
+Task 28 treats points 29 to 29,#of points= 1
+Task 29 treats points 30 to 30,#of points= 1
+Task 30 treats points 31 to 31,#of points= 1
+Task 31 treats points 32 to 32,#of points= 1
+ ==========================================
+ CALCTMAT: IE= 1 ATOM: 1
+ energy: 1 (-0.300000000000000,1.389220682457870E-002)
+ Born 0 1190.68838619884
+ Born 1 5.362153191283271E-002
+ Born 2 1.162759221249242E-004
+ Born 3 1.562169807801677E-007
+ atom: 1
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+Task 2 treats points 3 to 3,#of points= 1
+Task 3 treats points 4 to 4,#of points= 1
+Task 4 treats points 5 to 5,#of points= 1
+Task 5 treats points 6 to 6,#of points= 1
+Task 6 treats points 7 to 7,#of points= 1
+Task 7 treats points 8 to 8,#of points= 1
+Task 8 treats points 9 to 9,#of points= 1
+Task 9 treats points 10 to 10,#of points= 1
+Task 10 treats points 11 to 11,#of points= 1
+Task 11 treats points 12 to 12,#of points= 1
+Task 12 treats points 13 to 13,#of points= 1
+Task 13 treats points 14 to 14,#of points= 1
+Task 14 treats points 15 to 15,#of points= 1
+Task 15 treats points 16 to 16,#of points= 1
+Task 16 treats points 17 to 17,#of points= 1
+Task 17 treats points 18 to 18,#of points= 1
+Task 18 treats points 19 to 19,#of points= 1
+Task 19 treats points 20 to 20,#of points= 1
+Task 20 treats points 21 to 21,#of points= 1
+Task 21 treats points 22 to 22,#of points= 1
+Task 22 treats points 23 to 23,#of points= 1
+Task 23 treats points 24 to 24,#of points= 1
+Task 24 treats points 25 to 25,#of points= 1
+Task 25 treats points 26 to 26,#of points= 1
+Task 26 treats points 27 to 27,#of points= 1
+Task 27 treats points 28 to 28,#of points= 1
+Task 28 treats points 29 to 29,#of points= 1
+Task 29 treats points 30 to 30,#of points= 1
+Task 30 treats points 31 to 31,#of points= 1
+Task 31 treats points 32 to 32,#of points= 1
+ ==========================================
+ CALCTMAT: IE= 1 ATOM: 1
+ energy: 1 (-0.300000000000000,1.389220682457870E-002)
+ Born 0 1188.61863310350
+ Born 1 2.817860577635094E-002
+ Born 2 3.337171112496901E-005
+ Born 3 1.588783933680175E-008
+ 0 start tbref e-loop
+TBREF: GREF for energy: 1 -0.30000000 0.01389221
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+ ==========================================
+===============================================================================
+ < KKR1a finished >
+===============================================================================
+
+===============================================================================
+ Inversion algorithm used : FULL MATRIX
+===============================================================================
+ ************ IE = 1 ENERGY = -0.300000 0.013892 KMESH = 1
+ kkrmat k loop: 56 2
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 28,#of points= 28
+Task 1 treats points 29 to 56,#of points= 28
+ ==========================================
+Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
+ |||||||||||||||||||||||||||||
+ ************ IE = 1 ENERGY = -0.300000 0.013892 KMESH = 1
+ kkrmat k loop: 56 2
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 28,#of points= 28
+Task 1 treats points 29 to 56,#of points= 28
+ ==========================================
+Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
+ |||||||||||||||||||||||||||||
+===============================================================================
+ < KKR1b finished >
+===============================================================================
+
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+ ==========================================
+ atom 1
+ energy 1 (-0.300000000000000,1.389220682457870E-002)
+ Born 0 1190.68838619884
+ Born 1 5.362153191283271E-002
+ Born 2 1.162759221249242E-004
+ Born 3 1.562169807801677E-007
+ atom 1
+ energy 1 (-0.300000000000000,1.389220682457870E-002)
+ Born 0 1188.61863310350
+ Born 1 2.817860577635094E-002
+ Born 2 3.337171112496901E-005
+ Born 3 1.588783933680175E-008
+
+##############################################################################
+ l-decomposed valence charges and magnetic moments
+##############################################################################
+
+ ATOM Ne spin dn Ne spin up m_spin
+ =================================================
+ 1 s = 0.32393626 0.32000647 -0.0039
+ p = 0.40882642 0.35763441 -0.0512
+ d = 1.98892196 4.49380900 2.5049
+ f = 0.03601095 0.04919599 0.0132
+ ns 0.00088092 -0.00378166 -0.0047
+ ------------------------------------
+ TOT 2.75857651 5.21686422 2.4583
+ 7.97544072
+ ===========================================
+ 2 s = 0.32527550 0.30473115 -0.0205
+ p = 0.40789278 0.34503812 -0.0629
+ d = 2.28218565 4.28075672 1.9986
+ f = 0.03273885 0.04808556 0.0153
+ ns 0.00267604 -0.00482112 -0.0075
+ ------------------------------------
+ TOT 3.05076882 4.97379043 1.9230
+ 8.02455926
+
+##############################################################################
+
+ Sum of valence charges of atoms (local summation) 15.9999999831497
+
+##############################################################################
+ CORE STATES
+##############################################################################
+ nuclear charge 26.000000 core charge = 18.000000
+ nuclear charge 26.000000 core charge = 18.000000
+
+##############################################################################
+
+===============================================================================
+ < KKR1c finished >
+===============================================================================
+
+
+*******************************************************************************
+ ****** ITERATION : 1 OUT OF 1 ******
+*******************************************************************************
+
+ Atom 1 charge in wigner seitz cell = 25.975441
+ spin moment in wigner seitz cell = 2.458288
+ =============================================================================
+ Atom 2 charge in wigner seitz cell = 26.024559
+ spin moment in wigner seitz cell = 1.923022
+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ ITERATION 1 charge neutrality in unit cell = -0.000000
+ TOTAL mag. moment in unit cell = 4.381309
+
+ old E Fermi 0.6792696481 Delta E_F = -0.52994591E-09
+ new E FERMI 0.6792696487 DOS(E_F) = 15.898434
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+
+===============================================================================
+ MADELUNG POTENTIALS (spherically averaged)
+
+ ATOM Delta_Q VMAD
+ ------------------------------
+ 1 -0.024559 0.000663
+ 2 0.024559 -0.035909
+ ICC in VMADELBLK 0
+ ------------------------------
+
+===============================================================================
+ in espcb: 1 0 1 1
+ in espcb: 2 0 1 1
+ in espcb: 3 0 1 1
+ in espcb: 4 1 1 1
+ in espcb: 5 1 1 1
+ in espcb: 1 0 2 1
+ in espcb: 2 0 2 1
+ in espcb: 3 0 2 1
+ in espcb: 4 1 2 1
+ in espcb: 5 1 2 1
+ in espcb: 1 0 3 2
+ in espcb: 2 0 3 2
+ in espcb: 3 0 3 2
+ in espcb: 4 1 3 2
+ in espcb: 5 1 3 2
+ in espcb: 1 0 4 2
+ in espcb: 2 0 4 2
+ in espcb: 3 0 4 2
+ in espcb: 4 1 4 2
+ in espcb: 5 1 4 2
+ SPHERE : read LEBEDEV mesh
+ Including cutoff of vxc for small density
+ Including cutoff of vxc for small density
+ SPHERE : read LEBEDEV mesh
+ Including cutoff of vxc for small density
+ Including cutoff of vxc for small density
+ LAMBDA_XC= 1.10000000000000 EXCDIF= -0.197591849398093
+ ATOM= 1 LAMBDA_XC= 1.10000000000000
+ ATOM= 2 LAMBDA_XC= 0.900000000000000
+ VOL INT. 54.229132671 VAV INT. -41.203632672 VMT ZERO 0.759806227
+===============================================================================
+
+ MIXSTR 5.000000000000000E-002
+ rms-error for atom 1 :v+ + v- = 3.4051D-09 , v+ - v- = 2.5082D-09
+ rms-error non spherical contribution for atom 1 :v+ + v- = 1.2834D-09 , v+ - v- = 7.1105D-10
+ rms-error for atom 2 :v+ + v- = 1.5670D-08 , v+ - v- = 2.0280D-09
+ rms-error non spherical contribution for atom 2 :v+ + v- = 9.2061D-10 , v+ - v- = 1.1859D-09
+-------------------------------------------------------------------------------
+
+ ITERATION 1 average rms-error : v+ + v- = 1.1394D-08
+ v+ - v- = 2.4815D-09
+-------------------------------------------------------------------------------
+ mixing factor used : 5.00D-02
+===============================================================================
+
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 38
+ POT_NS_CUTOFF INFO: cutting ns component 39
+ POT_NS_CUTOFF INFO: cutting ns component 40
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 44
+ POT_NS_CUTOFF INFO: cutting ns component 45
+ POT_NS_CUTOFF INFO: cutting ns component 46
+ POT_NS_CUTOFF INFO: cutting ns component 48
+ POT_NS_CUTOFF INFO: cutting ns component 49
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 38
+ POT_NS_CUTOFF INFO: cutting ns component 39
+ POT_NS_CUTOFF INFO: cutting ns component 40
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 44
+ POT_NS_CUTOFF INFO: cutting ns component 45
+ POT_NS_CUTOFF INFO: cutting ns component 46
+ POT_NS_CUTOFF INFO: cutting ns component 48
+ POT_NS_CUTOFF INFO: cutting ns component 49
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 38
+ POT_NS_CUTOFF INFO: cutting ns component 39
+ POT_NS_CUTOFF INFO: cutting ns component 40
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 44
+ POT_NS_CUTOFF INFO: cutting ns component 45
+ POT_NS_CUTOFF INFO: cutting ns component 46
+ POT_NS_CUTOFF INFO: cutting ns component 48
+ POT_NS_CUTOFF INFO: cutting ns component 49
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 38
+ POT_NS_CUTOFF INFO: cutting ns component 39
+ POT_NS_CUTOFF INFO: cutting ns component 40
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 44
+ POT_NS_CUTOFF INFO: cutting ns component 45
+ POT_NS_CUTOFF INFO: cutting ns component 46
+ POT_NS_CUTOFF INFO: cutting ns component 48
+ POT_NS_CUTOFF INFO: cutting ns component 49
+================================ TOTAL ENERGIES ===============================
+
+ Total energies atom 1
+ -----------------------
+ single particle energies spin down
+ core contribution : s = -576.32547491 p = -159.27154218
+
+ valence contribution : s = 0.11495534 p = 0.21241514
+ d = 1.12371577 f = 0.02115155
+ ns -0.00058473
+ single particle energies spin up
+ core contribution : s = -576.66378896 p = -160.18556893
+
+ valence contribution : s = 0.10259568 p = 0.16309174
+ d = 2.28080236 f = 0.02658456
+ ns -0.00351595
+ --------------------------------------------------------------------
+ total contribution of the single particle energies : -1468.40516352
+ band energy per atom : 4.0412114583
+
+ coulomb contribution : 0 1066.61103391 1 0.00000000
+ 2 -0.00000000 3 0.00000000
+ 4 -0.00063513 5 -0.00000000
+ 6 0.00009328
+ --------------------------------------------------------------------
+ tot. coulomb contribution : 1066.61049206
+
+ ex.-cor. contribution : 0 -107.34420079 1 0.00000000
+ 2 -0.00000000 3 0.00000000
+ 4 0.00255226 5 0.00000000
+ 6 -0.00118714
+ --------------------------------------------------------------------
+ tot. ex.-cor. contribution : -107.34283567
+
+ eff. pot. contribution : -2031.99396546
+ total double counting contribution : -1072.72630906
+
+ Total contribution of atom 1 = -2541.13147258
+ ----------------------------------------------------------------------
+ Total energies atom 2
+ -----------------------
+ single particle energies spin down
+ core contribution : s = -576.33877417 p = -159.33646259
+
+ valence contribution : s = 0.11584677 p = 0.21245580
+ d = 1.29317616 f = 0.01916023
+ ns 0.00056662
+ single particle energies spin up
+ core contribution : s = -576.55766893 p = -159.92800120
+
+ valence contribution : s = 0.09416063 p = 0.15327379
+ d = 2.34260557 f = 0.02460990
+ ns -0.00348015
+ --------------------------------------------------------------------
+ total contribution of the single particle energies : -1467.90853156
+ band energy per atom : 4.2523753344
+
+ coulomb contribution : 0 1067.89903373 1 0.00000000
+ 2 -0.00000000 3 0.00000000
+ 4 -0.00050656 5 -0.00000000
+ 6 0.00008382
+ --------------------------------------------------------------------
+ tot. coulomb contribution : 1067.89861099
+
+ ex.-cor. contribution : 0 -107.32756298 1 0.00000000
+ 2 -0.00000000 3 0.00000000
+ 4 0.00188554 5 0.00000000
+ 6 -0.00109246
+ --------------------------------------------------------------------
+ tot. ex.-cor. contribution : -107.32676990
+
+ eff. pot. contribution : -2033.78779390
+ total double counting contribution : -1073.21595281
+
+ Total contribution of atom 2 = -2541.12448437
+ ----------------------------------------------------------------------
+ sum of band energies : 8.2935867927
+ ----------------------------------------------------------------------
+
+ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ TOTAL ENERGY in ryd. : -5082.25595695
+ eV : -69148.15809902
+ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
diff --git a/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/output.2.txt b/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/output.2.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a31c21e2167a521c9929909398e8f1cc02615a40
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_24_BXCSCL/ref/output.2.txt
@@ -0,0 +1,531 @@
+# serial: JuKKR_v3.1-1755-g2013fc87_intel_20210504115732
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+ ==========================================
+ atom: 1
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+Task 2 treats points 3 to 3,#of points= 1
+Task 3 treats points 4 to 4,#of points= 1
+Task 4 treats points 5 to 5,#of points= 1
+Task 5 treats points 6 to 6,#of points= 1
+Task 6 treats points 7 to 7,#of points= 1
+Task 7 treats points 8 to 8,#of points= 1
+Task 8 treats points 9 to 9,#of points= 1
+Task 9 treats points 10 to 10,#of points= 1
+Task 10 treats points 11 to 11,#of points= 1
+Task 11 treats points 12 to 12,#of points= 1
+Task 12 treats points 13 to 13,#of points= 1
+Task 13 treats points 14 to 14,#of points= 1
+Task 14 treats points 15 to 15,#of points= 1
+Task 15 treats points 16 to 16,#of points= 1
+Task 16 treats points 17 to 17,#of points= 1
+Task 17 treats points 18 to 18,#of points= 1
+Task 18 treats points 19 to 19,#of points= 1
+Task 19 treats points 20 to 20,#of points= 1
+Task 20 treats points 21 to 21,#of points= 1
+Task 21 treats points 22 to 22,#of points= 1
+Task 22 treats points 23 to 23,#of points= 1
+Task 23 treats points 24 to 24,#of points= 1
+Task 24 treats points 25 to 25,#of points= 1
+Task 25 treats points 26 to 26,#of points= 1
+Task 26 treats points 27 to 27,#of points= 1
+Task 27 treats points 28 to 28,#of points= 1
+Task 28 treats points 29 to 29,#of points= 1
+Task 29 treats points 30 to 30,#of points= 1
+Task 30 treats points 31 to 31,#of points= 1
+Task 31 treats points 32 to 32,#of points= 1
+ ==========================================
+ CALCTMAT: IE= 1 ATOM: 1
+ energy: 1 (-0.300000000000000,1.389220682457870E-002)
+ Born 0 1190.68838088211
+ Born 1 5.362145622137204E-002
+ Born 2 1.162756560932398E-004
+ Born 3 1.562165024437049E-007
+ atom: 1
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+Task 2 treats points 3 to 3,#of points= 1
+Task 3 treats points 4 to 4,#of points= 1
+Task 4 treats points 5 to 5,#of points= 1
+Task 5 treats points 6 to 6,#of points= 1
+Task 6 treats points 7 to 7,#of points= 1
+Task 7 treats points 8 to 8,#of points= 1
+Task 8 treats points 9 to 9,#of points= 1
+Task 9 treats points 10 to 10,#of points= 1
+Task 10 treats points 11 to 11,#of points= 1
+Task 11 treats points 12 to 12,#of points= 1
+Task 12 treats points 13 to 13,#of points= 1
+Task 13 treats points 14 to 14,#of points= 1
+Task 14 treats points 15 to 15,#of points= 1
+Task 15 treats points 16 to 16,#of points= 1
+Task 16 treats points 17 to 17,#of points= 1
+Task 17 treats points 18 to 18,#of points= 1
+Task 18 treats points 19 to 19,#of points= 1
+Task 19 treats points 20 to 20,#of points= 1
+Task 20 treats points 21 to 21,#of points= 1
+Task 21 treats points 22 to 22,#of points= 1
+Task 22 treats points 23 to 23,#of points= 1
+Task 23 treats points 24 to 24,#of points= 1
+Task 24 treats points 25 to 25,#of points= 1
+Task 25 treats points 26 to 26,#of points= 1
+Task 26 treats points 27 to 27,#of points= 1
+Task 27 treats points 28 to 28,#of points= 1
+Task 28 treats points 29 to 29,#of points= 1
+Task 29 treats points 30 to 30,#of points= 1
+Task 30 treats points 31 to 31,#of points= 1
+Task 31 treats points 32 to 32,#of points= 1
+ ==========================================
+ CALCTMAT: IE= 1 ATOM: 1
+ energy: 1 (-0.300000000000000,1.389220682457870E-002)
+ Born 0 1188.61863275966
+ Born 1 2.817858348458397E-002
+ Born 2 3.337170653549772E-005
+ Born 3 1.588785116022794E-008
+ 0 start tbref e-loop
+TBREF: GREF for energy: 1 -0.30000000 0.01389221
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 1,#of points= 0
+ ==========================================
+===============================================================================
+ < KKR1a finished >
+===============================================================================
+
+===============================================================================
+ Inversion algorithm used : FULL MATRIX
+===============================================================================
+ ************ IE = 1 ENERGY = -0.300000 0.013892 KMESH = 1
+ kkrmat k loop: 56 2
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 28,#of points= 28
+Task 1 treats points 29 to 56,#of points= 28
+ ==========================================
+Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
+ |||||||||||||||||||||||||||||
+ ************ IE = 1 ENERGY = -0.300000 0.013892 KMESH = 1
+ kkrmat k loop: 56 2
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 28,#of points= 28
+Task 1 treats points 29 to 56,#of points= 28
+ ==========================================
+Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
+ |||||||||||||||||||||||||||||
+===============================================================================
+ < KKR1b finished >
+===============================================================================
+
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+Task 1 treats points 2 to 2,#of points= 1
+ ==========================================
+ atom 1
+ energy 1 (-0.300000000000000,1.389220682457870E-002)
+ Born 0 1190.68838088211
+ Born 1 5.362145622137204E-002
+ Born 2 1.162756560932398E-004
+ Born 3 1.562165024437049E-007
+ atom 1
+ energy 1 (-0.300000000000000,1.389220682457870E-002)
+ Born 0 1188.61863275966
+ Born 1 2.817858348458397E-002
+ Born 2 3.337170653549772E-005
+ Born 3 1.588785116022794E-008
+
+##############################################################################
+ l-decomposed valence charges and magnetic moments
+##############################################################################
+
+ ATOM Ne spin dn Ne spin up m_spin
+ =================================================
+ 1 s = 0.32393627 0.32000649 -0.0039
+ p = 0.40882647 0.35763443 -0.0512
+ d = 1.98892174 4.49380939 2.5049
+ f = 0.03601095 0.04919600 0.0132
+ ns 0.00088093 -0.00378166 -0.0047
+ ------------------------------------
+ TOT 2.75857636 5.21686464 2.4583
+ 7.97544100
+ ===========================================
+ 2 s = 0.32527551 0.30473115 -0.0205
+ p = 0.40789283 0.34503814 -0.0629
+ d = 2.28218515 4.28075732 1.9986
+ f = 0.03273885 0.04808557 0.0153
+ ns 0.00267605 -0.00482112 -0.0075
+ ------------------------------------
+ TOT 3.05076840 4.97379105 1.9230
+ 8.02455945
+
+##############################################################################
+
+ Sum of valence charges of atoms (local summation) 16.0000004471630
+
+##############################################################################
+ CORE STATES
+##############################################################################
+ nuclear charge 26.000000 core charge = 18.000000
+ nuclear charge 26.000000 core charge = 18.000000
+
+##############################################################################
+
+===============================================================================
+ < KKR1c finished >
+===============================================================================
+
+
+*******************************************************************************
+ ****** ITERATION : 24 OUT OF 100 ******
+*******************************************************************************
+
+ Atom 1 charge in wigner seitz cell = 25.975441
+ spin moment in wigner seitz cell = 2.458288
+ =============================================================================
+ Atom 2 charge in wigner seitz cell = 26.024559
+ spin moment in wigner seitz cell = 1.923023
+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ ITERATION 24 charge neutrality in unit cell = 0.000000
+ TOTAL mag. moment in unit cell = 4.381311
+
+ old E Fermi 0.6792696962 Delta E_F = 0.14063109E-07
+ new E FERMI 0.6792696822 DOS(E_F) = 15.898427
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+
+===============================================================================
+ MADELUNG POTENTIALS (spherically averaged)
+
+ ATOM Delta_Q VMAD
+ ------------------------------
+ 1 -0.024559 0.000662
+ 2 0.024559 -0.035909
+ ICC in VMADELBLK 0
+ ------------------------------
+
+===============================================================================
+ in espcb: 1 0 1 1
+ in espcb: 2 0 1 1
+ in espcb: 3 0 1 1
+ in espcb: 4 1 1 1
+ in espcb: 5 1 1 1
+ in espcb: 1 0 2 1
+ in espcb: 2 0 2 1
+ in espcb: 3 0 2 1
+ in espcb: 4 1 2 1
+ in espcb: 5 1 2 1
+ in espcb: 1 0 3 2
+ in espcb: 2 0 3 2
+ in espcb: 3 0 3 2
+ in espcb: 4 1 3 2
+ in espcb: 5 1 3 2
+ in espcb: 1 0 4 2
+ in espcb: 2 0 4 2
+ in espcb: 3 0 4 2
+ in espcb: 4 1 4 2
+ in espcb: 5 1 4 2
+ SPHERE : read LEBEDEV mesh
+ Including cutoff of vxc for small density
+ Including cutoff of vxc for small density
+ SPHERE : read LEBEDEV mesh
+ Including cutoff of vxc for small density
+ Including cutoff of vxc for small density
+ LAMBDA_XC= 1.10000000000000 EXCDIF= -0.197591973381323
+ ATOM= 1 LAMBDA_XC= 1.10000000000000
+ ATOM= 2 LAMBDA_XC= 0.900000000000000
+ VOL INT. 54.229132671 VAV INT. -41.203633250 VMT ZERO 0.759806237
+===============================================================================
+
+ MIXSTR 5.000000000000000E-002
+ rms-error for atom 1 :v+ + v- = 3.0564D-08 , v+ - v- = 1.8482D-08
+ rms-error non spherical contribution for atom 1 :v+ + v- = 8.6723D-09 , v+ - v- = 5.2235D-09
+ rms-error for atom 2 :v+ + v- = 1.0470D-07 , v+ - v- = 1.4033D-08
+ rms-error non spherical contribution for atom 2 :v+ + v- = 6.6449D-09 , v+ - v- = 8.3682D-09
+-------------------------------------------------------------------------------
+
+ ITERATION 24 average rms-error : v+ + v- = 7.7510D-08
+ v+ - v- = 1.7830D-08
+-------------------------------------------------------------------------------
+ mixing factor used : 5.00D-02
+===============================================================================
+
+ GENERALIZED ANDERSON METHOD USED
+ Iteration index (read in): 24
+ AMJ , ---> J=2, 23
+ -1.45D-05 1.63D-05 1.10D-05 -2.07D-06 -7.74D-06 -2.91D-05 1.62D-05
+ 1.03D-05 5.68D-05 -2.60D-04 1.62D-04 -3.80D-03 1.73D-04 -6.07D-03
+ -5.50D-03 -1.87D-03 -1.60D-02 4.64D-02 -1.63D-01 -3.50D-02 -1.36D+00
+ -5.91D-02
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 38
+ POT_NS_CUTOFF INFO: cutting ns component 39
+ POT_NS_CUTOFF INFO: cutting ns component 40
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 44
+ POT_NS_CUTOFF INFO: cutting ns component 45
+ POT_NS_CUTOFF INFO: cutting ns component 46
+ POT_NS_CUTOFF INFO: cutting ns component 48
+ POT_NS_CUTOFF INFO: cutting ns component 49
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 38
+ POT_NS_CUTOFF INFO: cutting ns component 39
+ POT_NS_CUTOFF INFO: cutting ns component 40
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 44
+ POT_NS_CUTOFF INFO: cutting ns component 45
+ POT_NS_CUTOFF INFO: cutting ns component 46
+ POT_NS_CUTOFF INFO: cutting ns component 48
+ POT_NS_CUTOFF INFO: cutting ns component 49
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 38
+ POT_NS_CUTOFF INFO: cutting ns component 39
+ POT_NS_CUTOFF INFO: cutting ns component 40
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 44
+ POT_NS_CUTOFF INFO: cutting ns component 45
+ POT_NS_CUTOFF INFO: cutting ns component 46
+ POT_NS_CUTOFF INFO: cutting ns component 48
+ POT_NS_CUTOFF INFO: cutting ns component 49
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 7
+ POT_NS_CUTOFF INFO: cutting ns component 8
+ POT_NS_CUTOFF INFO: cutting ns component 9
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 17
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 20
+ POT_NS_CUTOFF INFO: cutting ns component 22
+ POT_NS_CUTOFF INFO: cutting ns component 23
+ POT_NS_CUTOFF INFO: cutting ns component 24
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 38
+ POT_NS_CUTOFF INFO: cutting ns component 39
+ POT_NS_CUTOFF INFO: cutting ns component 40
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 44
+ POT_NS_CUTOFF INFO: cutting ns component 45
+ POT_NS_CUTOFF INFO: cutting ns component 46
+ POT_NS_CUTOFF INFO: cutting ns component 48
+ POT_NS_CUTOFF INFO: cutting ns component 49
+================================ TOTAL ENERGIES ===============================
+
+ Total energies atom 1
+ -----------------------
+ single particle energies spin down
+ core contribution : s = -576.32547451 p = -159.27154133
+
+ valence contribution : s = 0.11495528 p = 0.21241519
+ d = 1.12371583 f = 0.02115155
+ ns -0.00058472
+ single particle energies spin up
+ core contribution : s = -576.66378878 p = -160.18556865
+
+ valence contribution : s = 0.10259560 p = 0.16309175
+ d = 2.28080265 f = 0.02658456
+ ns -0.00351595
+ --------------------------------------------------------------------
+ total contribution of the single particle energies : -1468.40516152
+ band energy per atom : 4.0412117461
+
+ coulomb contribution : 0 1066.61103299 1 -0.00000000
+ 2 -0.00000000 3 -0.00000000
+ 4 -0.00063513 5 -0.00000000
+ 6 0.00009328
+ --------------------------------------------------------------------
+ tot. coulomb contribution : 1066.61049115
+
+ ex.-cor. contribution : 0 -107.34420081 1 0.00000000
+ 2 -0.00000000 3 0.00000000
+ 4 0.00255226 5 0.00000000
+ 6 -0.00118714
+ --------------------------------------------------------------------
+ tot. ex.-cor. contribution : -107.34283569
+
+ eff. pot. contribution : -2031.99396654
+ total double counting contribution : -1072.72631109
+
+ Total contribution of atom 1 = -2541.13147261
+ ----------------------------------------------------------------------
+ Total energies atom 2
+ -----------------------
+ single particle energies spin down
+ core contribution : s = -576.33877376 p = -159.33646171
+
+ valence contribution : s = 0.11584671 p = 0.21245585
+ d = 1.29317607 f = 0.01916024
+ ns 0.00056662
+ single particle energies spin up
+ core contribution : s = -576.55766873 p = -159.92800089
+
+ valence contribution : s = 0.09416055 p = 0.15327380
+ d = 2.34260602 f = 0.02460991
+ ns -0.00348015
+ --------------------------------------------------------------------
+ total contribution of the single particle energies : -1467.90852946
+ band energy per atom : 4.2523756264
+
+ coulomb contribution : 0 1067.89902363 1 -0.00000000
+ 2 -0.00000000 3 0.00000000
+ 4 -0.00050656 5 0.00000000
+ 6 0.00008382
+ --------------------------------------------------------------------
+ tot. coulomb contribution : 1067.89860089
+
+ ex.-cor. contribution : 0 -107.32756259 1 0.00000000
+ 2 -0.00000000 3 -0.00000000
+ 4 0.00188554 5 -0.00000000
+ 6 -0.00109246
+ --------------------------------------------------------------------
+ tot. ex.-cor. contribution : -107.32676952
+
+ eff. pot. contribution : -2033.78778624
+ total double counting contribution : -1073.21595487
+
+ Total contribution of atom 2 = -2541.12448434
+ ----------------------------------------------------------------------
+ sum of band energies : 8.2935873725
+ ----------------------------------------------------------------------
+
+ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ TOTAL ENERGY in ryd. : -5082.25595694
+ eV : -69148.15809898
+ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+
+===============================================================================
+ EPATHTB: generates a complex E contour
+===============================================================================
+
+ E min = -0.300000 (Ry) Fermi energy = 0.679270 (Ry)
+ E max = 0.679270 (Ry) Temperature = 502.780000 (K )
+ --------------------------------------------------------------
+ GF integration rectangular contour ( ImE > 0 )
+ Number of energy points : 32 poles =10
+ contour: N1 = 4, N2 = 14, N3 = 4
+
+===============================================================================
diff --git a/tests/KKRhost/test_inputs/test_24_BXCSCL/shapefun b/tests/KKRhost/test_inputs/test_24_BXCSCL/shapefun
new file mode 100644
index 0000000000000000000000000000000000000000..a305aa2700c315a58acacb1819f4196d2c626ea9
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_24_BXCSCL/shapefun
@@ -0,0 +1,598 @@
+ 1
+ 0.100000000000E+01 0.100000000000E+01 0.100000000000E+01 0.100000000000E+01
+ 4 135 NPAN,MESHN; Shape number 1; # serial: JuKKR_v3.1-1679-g1fae947c_intel_20210113155315
+ 10 63 32 30
+ 0.428682574873D+00 0.481125224325D-03 0.429163700098D+00 0.481125224325D-03
+ 0.429644825322D+00 0.481125224325D-03 0.430125950546D+00 0.481125224325D-03
+ 0.430607075771D+00 0.481125224325D-03 0.431088200995D+00 0.481125224325D-03
+ 0.431569326219D+00 0.481125224325D-03 0.432050451444D+00 0.481125224325D-03
+ 0.432531576668D+00 0.481125224325D-03 0.433012701892D+00 0.481125224325D-03
+ 0.433012701892D+00 0.108044029206D-02 0.434093142184D+00 0.108044029206D-02
+ 0.435173582476D+00 0.108044029206D-02 0.436254022768D+00 0.108044029206D-02
+ 0.437334463060D+00 0.108044029206D-02 0.438414903353D+00 0.108044029206D-02
+ 0.439495343645D+00 0.108044029206D-02 0.440575783937D+00 0.108044029206D-02
+ 0.441656224229D+00 0.108044029206D-02 0.442736664521D+00 0.108044029206D-02
+ 0.443817104813D+00 0.108044029206D-02 0.444897545105D+00 0.108044029206D-02
+ 0.445977985397D+00 0.108044029206D-02 0.447058425689D+00 0.108044029206D-02
+ 0.448138865981D+00 0.108044029206D-02 0.449219306273D+00 0.108044029206D-02
+ 0.450299746565D+00 0.108044029206D-02 0.451380186857D+00 0.108044029206D-02
+ 0.452460627149D+00 0.108044029206D-02 0.453541067441D+00 0.108044029206D-02
+ 0.454621507733D+00 0.108044029206D-02 0.455701948025D+00 0.108044029206D-02
+ 0.456782388318D+00 0.108044029206D-02 0.457862828610D+00 0.108044029206D-02
+ 0.458943268902D+00 0.108044029206D-02 0.460023709194D+00 0.108044029206D-02
+ 0.461104149486D+00 0.108044029206D-02 0.462184589778D+00 0.108044029206D-02
+ 0.463265030070D+00 0.108044029206D-02 0.464345470362D+00 0.108044029206D-02
+ 0.465425910654D+00 0.108044029206D-02 0.466506350946D+00 0.108044029206D-02
+ 0.467586791238D+00 0.108044029206D-02 0.468667231530D+00 0.108044029206D-02
+ 0.469747671822D+00 0.108044029206D-02 0.470828112114D+00 0.108044029206D-02
+ 0.471908552406D+00 0.108044029206D-02 0.472988992698D+00 0.108044029206D-02
+ 0.474069432991D+00 0.108044029206D-02 0.475149873283D+00 0.108044029206D-02
+ 0.476230313575D+00 0.108044029206D-02 0.477310753867D+00 0.108044029206D-02
+ 0.478391194159D+00 0.108044029206D-02 0.479471634451D+00 0.108044029206D-02
+ 0.480552074743D+00 0.108044029206D-02 0.481632515035D+00 0.108044029206D-02
+ 0.482712955327D+00 0.108044029206D-02 0.483793395619D+00 0.108044029206D-02
+ 0.484873835911D+00 0.108044029206D-02 0.485954276203D+00 0.108044029206D-02
+ 0.487034716495D+00 0.108044029206D-02 0.488115156787D+00 0.108044029206D-02
+ 0.489195597079D+00 0.108044029206D-02 0.490276037371D+00 0.108044029206D-02
+ 0.491356477664D+00 0.108044029206D-02 0.492436917956D+00 0.108044029206D-02
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diff --git a/tests/KKRhost/test_inputs/test_25_Bconstr/bconstr_in.dat b/tests/KKRhost/test_inputs/test_25_Bconstr/bconstr_in.dat
new file mode 100644
index 0000000000000000000000000000000000000000..b67035a47d1f4105beac2ed5baec656451a1ee3c
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_25_Bconstr/bconstr_in.dat
@@ -0,0 +1,3 @@
+# bconstr_x [Ry], bconstr_y [Ry], bconstr_z [Ry], m_spin [mu_B]
+ 7.76193569E-03 -3.92546321E-09 -7.76193569E-03 2.21092809E+00
+ -7.76193569E-03 3.92546324E-09 -7.76193569E-03 2.21092809E+00
diff --git a/tests/KKRhost/test_inputs/test_25_Bconstr/bfield.dat b/tests/KKRhost/test_inputs/test_25_Bconstr/bfield.dat
new file mode 100644
index 0000000000000000000000000000000000000000..e17f2ca41f54b49979900cd9ed4c7ed597778b3c
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_25_Bconstr/bfield.dat
@@ -0,0 +1,2 @@
+ 120.0 0.0 0.E+0
+ 120.0 90.0 0.E+0
diff --git a/tests/KKRhost/test_inputs/test_25_Bconstr/inputcard b/tests/KKRhost/test_inputs/test_25_Bconstr/inputcard
new file mode 100644
index 0000000000000000000000000000000000000000..33b995b94302fa4c85cbcbff56ffc1c3dee9f2fd
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_25_Bconstr/inputcard
@@ -0,0 +1,55 @@
+================================================================================
+ * * * G E O M E T R Y * * *
+================================================================================
+ALATBASIS= 5.423 lattice constant (in a.u.)
+BRAVAIS (units of lattice constant)
+ 1.0 0.0 0.0
+ 0.0 1.0 0.0
+ 0.0 0.0 1.0
+NAEZ= 2 (Number of sites in the unit cell)
+CARTESIAN= F
+<RBASIS> <ZATOM> <SHAPE> <SOCSCL>
+ 0.0 0.0 0.0 26. 1 1.0
+ 0.5 0.5 0.5 26. 1 1.0
+LINIPOL= F
+XINIPOL= 2*1
+HFIELD= 0.00
+
+<TORQUE>= T
+<NONCOBFIELD>= T
+<CONSTR_FIELD>= T
+<SAME_BFIELD>= F
+<MT_BFIELD>= F
+<IBFIELD> <ICONSTR> <ITBFIELD0> <ITBFIELD1>
+0 1 0 10000
+
+================================================================================
+ * * * A C C U R A C Y * * *
+================================================================================
+NSPIN= 2 (1/2 paramagnetic/spin polarized calc.)
+LMAX= 3 (cutoff in the expansion:2 in OK, 3 good, 4 very good)
+INS= 1 (0/1: asa/full-pot)
+KSHAPE= 2 (0/2: asa/full-pot, needed for voronoi)
+RCLUSTZ= 2.00d0 (parameters for the screening clusters)
+BZDIVIDE= 20 20 20 (Brillouin zone mesh)
+<set_kmesh_large>= T
+<MPI_SCHEME>= 2
+<use_lloyd>= F
+<use_Chebychev_solver>= T
+<fix_nonco_angles>= F
+<use_broyden_spinmix>= F
+SPINMIXALPHA= 1.0
+NPAN_LOG= 15 NPAN_EQ= 5 NCHEB= 12 R_LOG= 1.0d0
+KEXCOR= 2
+--------------------------------------------------------------------------------
+EMIN EMAX TEMPR NPOL NPT1 NPT2 NPT3 (energy contour: only next line is read in)
+-0.50 1.10 502.78d0 10 4 14 4 <-- for scf
+-0.30 1.10 100.256d0 0 0 320 0 <-- for dos
+--------------------------------------------------------------------------------
+RMAX= 7.0d0 GMAX= 65.0d0 (parameters for Madelung sums)
+================================================================================
+ * * * C O N V E R G E N C E * * *
+================================================================================
+QBOUND NSTEPS IMIX STRMIX BRYMIX ITDBRY FCM
+ 1.E-6 1 4 0.05 0.05 20 20.0
+--------------------------------------------------------------------------------
diff --git a/tests/KKRhost/test_inputs/test_25_Bconstr/nonco_angle.dat b/tests/KKRhost/test_inputs/test_25_Bconstr/nonco_angle.dat
new file mode 100644
index 0000000000000000000000000000000000000000..8e54f3ce1ab2b869454261507671d8a358ee4bfa
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_25_Bconstr/nonco_angle.dat
@@ -0,0 +1,3 @@
+# serial: JuKKR_v3.1-1745-gc82f6615_intel_20210119164814
+ 45.0 0.0 T
+ 45.0 180.0 T
diff --git a/tests/KKRhost/test_inputs/test_25_Bconstr/potential b/tests/KKRhost/test_inputs/test_25_Bconstr/potential
new file mode 100644
index 0000000000000000000000000000000000000000..820a0cf1fe7d152ce8e7e9e2e67cca66f00ecb74
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_25_Bconstr/potential
@@ -0,0 +1,4212 @@
+Fe26 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: JuKKR_v3.1-1746-g74fd0769_intel_20210928145246
+ 2.324745603537891 5.423000000000000 2.324745603536279
+ 26.00000
+ 3.03155 0.701948994615604 0.760407049828204
+484
+ 0.25000000D-01 0.38733416D-03
+ 5 1
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+ 0 -5.88334271910D+01
+ 0 -5.55162151502D+00
+ 1 -5.00287006794D+01
+ 1 -3.09043591352D+00
+ 484 199 49 1
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+ 1
diff --git a/tests/KKRhost/test_inputs/test_25_Bconstr/reference/bconstr_out.dat b/tests/KKRhost/test_inputs/test_25_Bconstr/reference/bconstr_out.dat
new file mode 100644
index 0000000000000000000000000000000000000000..603ef6034441bf13e85ffd6059ca2e779cd48ee6
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_25_Bconstr/reference/bconstr_out.dat
@@ -0,0 +1,3 @@
+# bconstr_x [Ry], bconstr_y [Ry], bconstr_z [Ry], m_spin [mu_B]
+ 7.76199819E-03 -3.94777733E-09 -7.76199819E-03 2.21090175E+00
+ -7.76199819E-03 3.94777735E-09 -7.76199819E-03 2.21090175E+00
diff --git a/tests/KKRhost/test_inputs/test_25_Bconstr/reference/out_kkr b/tests/KKRhost/test_inputs/test_25_Bconstr/reference/out_kkr
new file mode 100644
index 0000000000000000000000000000000000000000..66e48f671262773c50b6e644e3988e932a04c20f
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_25_Bconstr/reference/out_kkr
@@ -0,0 +1,40 @@
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ !!! Most output written to output.myrank.txt files !!!
+ !!! please check these files as well !!!
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ Screened Korringa-Kohn-Rostoker Electronic Structure Code
+ for Bulk and Interfaces
+ Juelich-Munich 2001 - 2021
+
+ Code version: v3.1-1746-g74fd0769
+ Compile options: intel mpi
+ serial number for files: JuKKR_v3.1-1746-g74fd0769_intel_20210928150011
+ Number of MPI ranks used: 8
+
+*******************************************************************************
+
+ Calling MADELUNG3D
+ Exited MADELUNG3D
+ ++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ +++ SCF ITERATIONS START +++
+ ++++++++++++++++++++++++++++++++++++++++++++++++++++++
+started on 2021/ 9/28 at 15: 0:12
+Total RMS(angles) [deg]: 0.000000
+ Ne spin dn Ne spin up m_spin m_orb spin dn spin up
+ TOT 2.89455014 5.10545189 2.2109 0.0631 0.0839 -0.0208
+ TOT 2.89455014 5.10545189 2.2109 0.0631 0.0839 -0.0208
+ ITERATION 1 charge neutrality in unit cell = 0.000003
+ TOTAL mag. moment in unit cell = 4.421804
+ new E FERMI 0.7019489125 DOS(E_F) = 20.944898
+ ITERATION 1 average rms-error : v+ + v- = 2.6883D-07
+ v+ - v- = 5.5301D-07
+TOTAL ENERGY in ryd. : -5082.22803381
+
+ ++++++ SCF ITERATION CONVERGED ++++++
+*******************************************************************************
+Iteration finished on 2021/ 9/28 at 15: 0:44
+ -------------------MEMORY CONSUMPTION REPORT-----------------------
+ 528 allocations and 640 deallocations, remaining memory(B):-11141570
+ Memory occupation peak: 99881 kB
+ For the array: "lorbit_onel" in routine "calc_orbitalmoment"
+ -----------------END MEMORY CONSUMPTION REPORT---------------------
diff --git a/tests/KKRhost/test_inputs/test_25_Bconstr/reference/output.0.txt b/tests/KKRhost/test_inputs/test_25_Bconstr/reference/output.0.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c3246218604f8ab31618d66f8b69fa84ffeeb334
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_25_Bconstr/reference/output.0.txt
@@ -0,0 +1,425 @@
+# serial: JuKKR_v3.1-1746-g74fd0769_intel_20210928150011
+ Screened Korringa-Kohn-Rostoker Electronic Structure Code
+ for Bulk and Interfaces
+ Juelich-Munich 2001 - 2021
+
+ Code version: v3.1-1746-g74fd0769
+ Compile options: intel mpi
+ serial number for files: JuKKR_v3.1-1746-g74fd0769_intel_20210928150011
+ Number of MPI ranks used: 8
+
+*******************************************************************************
+
+-------------------------------------------------------------------------------
+*** Inspecting run- and test-options ***
+ <<< Reading in new style of run-options. >>>
+# List of run options:
+ <calc_GF_Efermi>= F calculation of cluster Green function at E Fermi (former: 'GF-EF')
+ <set_cheby_nospeedup>= F always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')
+ <set_cheby_nosoc>= F set SOC strength to 0 for all atoms (former: 'NOSOC')
+ <decouple_spin_cheby>= F decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only
+ <calc_complex_bandstructure>= F complex band structure (former: 'COMPLEX')
+ <calc_exchange_couplings>= F calculate magnetic exchange coupling parameters (former: 'XCPL')
+ <calc_exchange_couplings_energy>= F write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')
+ <calc_gmat_lm_full>= F calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')
+ <dirac_scale_SpeefOfLight>= F scale the speed of light for Dirac solver (former: 'CSCALE')
+ <disable_charge_neutrality>= F no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')
+ <disable_print_serialnumber>= F deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')
+ <disable_reference_system>= F deactivate the tight-binding reference system (former: 'lrefsysf')
+ <disable_tmat_sratrick>= F deactivate SRATRICK in solver for t-matirx (former: 'nosph')
+ <fix_nonco_angles>= F fix direction of non-collinear magnetic moments (Chebychev solver) (former: 'FIXMOM')
+ <formatted_file>= F write files ascii-format. only effective with some other write-options (former: 'fileverb')
+ <impurity_operator_only>= F only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')
+ <modify_soc_Dirac>= F modify SOC for Dirac solver (former: 'SOC')
+ <no_madelung>= F do not add some energy terms (coulomb, XC, eff. pot.) to total energy (former: 'NoMadel')
+ <print_Gij>= F print cluster G_ij matrices to outfile (former: 'Gmatij')
+ <print_gmat>= F print Gmat to outfile (former: 'Gmat')
+ <print_ickeck>= F enable test-output of ICHECK matrix from gfmask (former: 'ICHECK')
+ <print_kmesh>= F output of k-mesh (former: 'k-net')
+ <print_kpoints>= F print k-points to outfile (former: 'BZKP')
+ <print_program_flow>= F monitor the program flow in some parts of the code (former: 'flow')
+ <print_radial_mesh>= F write mesh information to output (former: 'RMESH')
+ <print_refpot>= F test output of refpot (former: 'REFPOT')
+ <print_tau_structure>= F write extensive information about k-mesh symmetrization and structure of site-diagonal tau matrices to output (former: 'TAUSTRUC')
+ <print_tmat>= F print t-matrix to outfile (former: 'tmat')
+ <relax_SpinAngle_Dirac>= F relax the spin angle in a SCF calculation [only DIRAC mode] (former: 'ITERMDIR')
+ <search_Efermi>= F modify convergence parameters to scan for fermi energy only (to reach charge neutrality). (former: 'SEARCHEF')
+ <set_gmat_to_zero>= F set GMAT=0 in evaluation of density (former: 'GMAT=0')
+ <set_empty_system>= F set potential and nuclear charge to zero (former: 'zeropot')
+ <set_kmesh_large>= T set equal k-mesh (largest) for all energy points (former: 'fix mesh')
+ <set_kmesh_small>= F set equal k-mesh (smallest) for all energy points (former: 'fix4mesh')
+ <set_tmat_noinversion>= F do not perform inversion to get msst = Delta t^-1, but msst = Delta t. (former: 'testgmat')
+ <simulate_asa>= F set non-spherical potential to zero in full-potential calculation with Chebychev solver (former: 'simulasa')
+ <slow_mixing_Efermi>= F renormalize Fermi-energy shift by mixing factor during mixing (former: 'slow-neu')
+ <stop_1a>= F stop after main1a (former: 'STOP1A')
+ <stop_1b>= F stop after main1b (former: 'STOP1B')
+ <stop_1c>= F stop after main1c (former: 'STOP1C')
+ <symmetrize_gmat>= F use symmetrization [G(k) + G(-k)]/2 in k-point loop (former: 'symG(k)')
+ <symmetrize_potential_cubic>= F keep only symmetric part of potential (L=1,11,21,25,43,47). (former: 'potcubic')
+ <symmetrize_potential_madelung>= F symmetrize potential in consistency to madelung potential (former: 'potsymm')
+ <torque_operator_onlyMT>= F for torque operator: include only the part within the muffin tin (former: 'ONLYMT')
+ <torque_operator_onlySph>= F for torque operator: include only the spherically symmetric part (former: 'ONLYSPH')
+ <use_BdG>= F use Bogoliubov-de-Gennes Formalism (former: 'useBdG')
+ <use_Chebychev_solver>= T use the Chebychev solver (former: 'NEWSOSOL')
+ <use_cond_LB>= F perform calculation of conductance in Landauer-Büttiker formalism (former: 'CONDUCT')
+ <use_cont>= F no usage of embedding points. NEMB is set to 0. (former: 'CONT')
+ <use_deci_onebulk>= F in case of decimation: use same bulk on right and left. Speeds up calculations. (former: 'ONEBULK')
+ <use_decimation>= F use Decimation technique for semi-infinite systems (former: 'DECIMATE')
+ <use_ewald_2d>= F use 2D ewald sum instead of 3D sum (Attention: does not work always!) (former: 'ewald2d')
+ <use_full_BZ>= F use full Brillouin zone, i.e. switch off symmetries for k-space integration (former: 'fullBZ')
+ <use_ldau>= F use LDA+U as exchange-correlation potential (former: 'LDA+U')
+ <use_lloyd>= F use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')
+ <use_qdos>= F writes out qdos files for band structure calculations. (former: 'qdos')
+ <use_readcpa>= F read cpa t-matrix from file (former: 'readcpa')
+ <use_rigid_Efermi>= F keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')
+ <use_semicore>= F use semicore contour (former: 'SEMICORE')
+ <use_spherical_potential_only>= F keeping only spherical component of potential (former: 'Vspher')
+ <use_virtual_atoms>= F add virtual atoms (former: 'VIRATOMS')
+ <write_BdG_tests>= F test options for Bogouliubov-deGennes (former: 'BdG_dev')
+ <write_DOS>= F write out DOS files in any case (also if npol!=0) (former: 'DOS')
+ <write_DOS_lm>= F write out DOS files with decomposition into l and m components (former: 'lmdos')
+ <write_gmat_plain>= F write out Green function as plain text file (former: 'GPLAIN')
+ <write_green_host>= F write green function of the host to file `green_host` (former: 'WRTGREEN')
+ <write_green_imp>= F write out impurity Green function to GMATLL_GES (former: 'GREENIMP')
+ <write_complex_qdos>= F write complex qdos to file (former: 'compqdos')
+ <write_cpa_projection_file>= F write CPA projectors to file (former: 'projfile')
+ <write_deci_pot>= F write decimation-potential file (former: 'deci-pot')
+ <write_deci_tmat>= F write t-matrix to file 'decifile' (former: 'deci-out')
+ <write_density_ascii>= F write density rho2ns to file densitydn.ascii (former: 'den-asci')
+ <write_energy_mesh>= F write out the energy mesh to file `emesh.scf` (former: 'EMESH')
+ <write_generalized_potential>= F write potential in general format. Usually prepares for running the VORONOI program. (former: 'GENPOT')
+ <write_gmat_file>= F write GMAT to file (former: 'gmatfile')
+ <write_gref_file>= F write GREF to file (former: 'greffile')
+ <write_gmat_ascii>= F write GMAT to formatted file `gmat.ascii` (former: 'gmatasci')
+ <write_kkrimp_input>= F write out files for KKRimp-code (former: 'KKRFLEX')
+ <write_kkrsusc_input>= F write out files for KKRsusc-code (former: 'KKRSUSC')
+ <write_kpts_file>= F write and read k-mesh to/from file `kpoints` (former: 'kptsfile')
+ <write_lloyd_cdos_file>= F write Lloyd array to file (former: 'wrtcdos')
+ <write_lloyd_dgref_file>= F write Lloyd array to file (former: 'wrtdgref')
+ <write_lloyd_dtmat_file>= F write Lloyd array to file (former: 'wrtdtmat')
+ <write_lloyd_file>= F write several Lloyd-arrays to files (former: 'llyfiles')
+ <write_lloyd_g0tr_file>= F write Lloyd array to file (former: 'wrtgotr')
+ <write_lloyd_tralpha_file>= F write Lloyd array to file (former: 'wrttral')
+ <write_madelung_file>= F write madelung summation to file 'abvmad.unformatted' instead of keeping it in memory (former: 'madelfil')
+ <write_pkkr_input>= F write out files for Pkkprime-code (former: 'FERMIOUT')
+ <write_pkkr_operators>= F for Fermi-surface output: calculate various operators in KKR basis. (former: 'OPERATOR')
+ <write_potential_tests>= F write potential at different steps in main2 to different files (former: 'vintrasp' and 'vpotout')
+ <write_rho2ns>= F write array rho2ns into file out_rhoval (from main1c) and out_rhotot (from main2) (former: 'RHOVALTW' and 'RHOVALW')
+ <write_rhoq_input>= F write out files needed for rhoq module (Quasiparticle interference) (former: 'rhoqtest')
+ <write_tmat_file>= F write t-matix to file (former: 'tmatfile')
+ <write_tb_coupling>= F write couplings in tight-binging reference system to file `couplings.dat` (former: 'godfrin')
+ <calc_wronskian>= F calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)
+ <use_broyden_spinmix>= F use broyden spin mixing for noncollinear angles
+ <write_angles_alliter>= F write out noncollinear angles for all iterations
+ ABASIS BBASIS CBASIS
+ 1.00000000 1.00000000 1.00000000
+--------------+--------------+--------------+----------------------------------
+ ALAT = 5.42300000
+ NSPIN
+ 2
+---+---------------------------------------------------------------------------
+ Cell information <SHAPE>:
+ INIPOL
+ 0 0
+---+---+---+---+---+---+---+---+---+---+---------------------------------------
+---+---------------------------------------------------------------------------
+ INTERVX INTERVY INTERVZ
+ 20 20 20
+---------+---------+---------+-------------------------------------------------
+ Parameters used for the cluster calculation
+ Clusters inside spheres with radius R = 2.00000000000000
+---+---------------------------------------------------------------------------
+ RBASIS
+SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ
+---+--------------+--------------+--------------+------------------------------
+ 1 0.00000000 0.00000000 0.00000000 0.0 0.0 0 1 1
+ 2 0.50000000 0.50000000 0.50000000 0.0 0.0 0 1 2
+ ATOMINFOC or ATOMINFO:
+ NATYP
+ 2
+ Z lmx KFG cls pot ntc MTFAC irns SITE CONC
+---+---------------------------------------------------------------------------
+ 26. 0 0000 1 0 1 0.0000 -1 1 1.00000
+ 26. 0 0000 1 0 1 0.0000 -1 2 1.00000
+---+---+-------+---+---+---+-------+---+---------------------------------------
+---+---------------------------------------------------------------------------
+ NSTEPS
+ 1
+---+---------------------------------------------------------------------------
+ I12=" "
+ I13="potential "
+ I40=" "
+ I19="shapefun "
+ I25="scoef "
+ lmax
+ 3
+---+---------------------------------------------------------------------------
+ EMIN EMAX TK
+ -0.500000 1.100000 502.780000
+-----------+-----------+-----------+-------------------------------------------
+ NPOL NPNT1 NPNT2 NPNT3
+ 10 4 14 4
+------+------+------+------+---------------------------------------------------
+------+------+------+----------------------------------------------------------
+ IFILE IPE ISHIFT ESHIFT
+ 13 1 0 0.000000
+------+------+------+-----------+----------------------------------------------
+ KSHAPE IRM INS ICST INSREF
+ 2 900 1 2 0
+------+------+------+------+------+--------------------------------------------
+ KCOR KVREL KWS KHYP KHFIELD KXC
+ 2 1 2 0 0 2
+------+------+------+------+------+------+-------------------------------------
+ KTE KPRE KEFG KVMAD
+ 1 1 0 0
+------+------+------+------+------+--------------------------------------------
+ IMIX IGF ICC
+ 4 0 0
+------+------+------+------+---------------------------------------------------
+ ITDBRY
+ 20
+------+------------------------------------------------------------------------
+ STRMIX FCM QBOUND
+ 0.050000 20.000000 0.000001
+-----------+-----------+-----------+-------------------------------------------
+ BRYMIX
+ 0.050000
+-----------+-------------------------------------------------------------------
+ external magnetic hfield : 0.0000
+ VCONST : 0.000000
+ mixing factor used : 0.050000
+ convergence quality required : 1.00D-06
+ make use of CPA algorithm : NO
+
+ check of dimension-data consistency
+ -----------------------------------
+ lmax : ( 3, 3)
+ natyp : ( 2, 2)
+ irm : ( 900, 900)
+ nspin : ( 2, 2)
+
+
+
+ full potential calculation - cut off of non spherical potential
+ >
+
+ representive atom no. 1 irns : -1 irnsd : 890
+ representive atom no. 2 irns : -1 irnsd : 890
+
+
+ spin polarized calculation
+ s.r.a. calculation
+ core relaxation nonsra
+ exact cell treatment (shape correction)
+ Vosko,Wilk,Nusair exchange-correlation potential
+ non spherical input potential for cluster
+ using 2-th. born approximation
+ *******************************************************************************
+ IXIPOL
+ 0 0
+---+---+---+---+---+---+---+---+---+---+---------------------------------------
+ NAEZ NEMB
+ 2 0
+-------+-------+-------+-------------------------------------------------------
+ NCLS NREF NINEQ
+ 1 0 2
+-------+-------+-------+-------------------------------------------------------
+---+---+---+---+---+---+---+---+---+---+---------------------------------------
+
+-------+-------+-------+-------+-------+-------+-------+-----------------------
+ < MEMWFSAVE >, use default: 0
+ < UNITMEMWFSAVE >, use default: 2
+ (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE)
+ automatically speeding up calculation (use option <set_cheby_nospeedup> to prev
+ ent this)
+ this diables wf saving automatically
+-------------------------------------------------------------------------------
+ KMROT
+ 0
+-------+-------+-------+-------------------------------------------------------
+ >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<<
+===============================================================================
+ LATTIX99: bulk geometry mode
+===============================================================================
+
+ Lattice constants : ALAT = 5.42300000 2*PI/ALAT = 1.15861798
+
+ Direct lattice cell vectors :
+
+ normalised (ALAT) a.u.
+ -------------------------------- --------------------------------
+ a_1: 1.000000 0.000000 0.000000 5.423000 0.000000 0.000000
+ a_2: 0.000000 1.000000 0.000000 0.000000 5.423000 0.000000
+ a_3: 0.000000 0.000000 1.000000 0.000000 0.000000 5.423000
+ -------------------------------- --------------------------------
+
+ Unit cell volume : V = 1.00000000 (ALAT**3) = 159.48462197 (a.u.**3)
+
+ WARNING : Unit cell volume inconsistent with the average WS-radius
+ Unit cell volume = 159.48462197
+ NAEZ * WSRav^3 * 4*PI/3 = 0.00000000
+ difference = 159.48462197
+
+ Reciprocal lattice cell vectors :
+
+ normalised (2*PI/ALAT) 1/a.u.
+ -------------------------------- --------------------------------
+ b_1: 1.000000 0.000000 0.000000 1.158618 0.000000 0.000000
+ b_2: 0.000000 1.000000 0.000000 0.000000 1.158618 0.000000
+ b_3: 0.000000 0.000000 1.000000 0.000000 0.000000 1.158618
+ -------------------------------- --------------------------------
+
+ < RRGEN > : generation of real space mesh RR(NR)
+
+ Radius R : 9.232061 (ALAT units)
+ R**2 : 85.230947 (ALAT**2 units)
+ mesh divisions : 9 9 9
+ vectors created : 3287
+
+===============================================================================
+ SCALEVEC: scale site coordinates
+ bring all to CARTESIAN system
+===============================================================================
+
+ Site coordinates will not be scaled
+ LATTICE VECTOR coordinates will be
+ changed to CARTESIAN coordinates
+
+ -------------------------------------------------
+ Input positions transformed to CARTESIAN system
+ -------------------------------------------------
+ IQ x y z IT
+ -------------------------------------------------
+ 1 0.00000000 0.00000000 0.00000000 1
+ 2 0.50000000 0.50000000 0.50000000 2
+ -------------------------------------------------
+
+ >>> CLSGEN_TB: generation of cluster coordinates
+ RCUT = 2.00000000000000 RCUTXY = 2.00000000000000
+ Spherical Clusters are created
+ clsgen_tb: cluster size of site: 1 : 65
+ clsgen_tb: Touching RMT of site: 1 : 0.433012701892219
+ clsgen_tb: cluster size of site: 2 : 65
+ clsgen_tb: Touching RMT of site: 2 : 0.433012701892219
+ Clusters from clsgen_tb:
+CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 65
+CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 65
+ Coupling matrix:
+ 1 11
+ 2 11
+ Sub clsgen_tb exiting <<<<<<<<<<<<<
+ Dimension and Input Data CHECK
+ ncell : 1 2
+ nfun : 15 289
+ <#Fe26 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Fe26 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Fe26 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+ <#Fe26 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: JuKKR_v
+Doing calculation with potential: MD5 (potential) = 0b31da52f00651aea44f1d4df0587d1d
+Doing calculation with shapefun: MD5 (shapefun) = ce34783ef30065813552ba8e55df7018
+
+===============================================================================
+ EPATHTB: generates a complex E contour
+===============================================================================
+
+ E min = -0.500000 (Ry) Fermi energy = 0.701949 (Ry)
+ E max = 0.701949 (Ry) Temperature = 502.780000 (K )
+ --------------------------------------------------------------
+ GF integration rectangular contour ( ImE > 0 )
+ Number of energy points : 32 poles =10
+ contour: N1 = 4, N2 = 14, N3 = 4
+
+ >>> SHAPE : IMAXSH( 878),NGSHD : 60000
+===============================================================================
+ MADELUNG3D: setting bulk Madelung coefficients
+===============================================================================
+
+ < LATTICE3D > : generating direct/reciprocal lattice vectors
+
+ R max = 37.96100 (a.u.)
+ G max = 11.98599 (1/a.u.)
+
+ vectors shells max. R
+ ------------------------------
+ Direct lattice 1419 43 37.96100
+ Recipr. lattice 4697 92 11.98484
+ ------------------------------
+
+ < STRMAT > : calculating lattice sums
+
+===============================================================================
+ BZKINT0: finding symmetry, setting BZ integration
+===============================================================================
+
+ < FINDGROUP > : Finding symmetry operations
+
+ ------------------------------------------------------------
+ 3D symmetries:
+ found for this lattice: 16
+ ------------------------------------------------------------
+ E C2x C2y C2z C4z
+ C4z-1 C2a C2b IE IC2x
+ IC2y IC2z IC4z IC4z-1 IC2a
+ IC2b
+ ------------------------------------------------------------
+
+ Run option <use_full_BZ> or <use_Chebychev_solver>: overriding NSYMAT, generate full BZ k-mesh
+
+ < BZKMESH > : creating k-mesh, write to file kpoints
+
+ number of different k-meshes : 1
+ the direct lattice 1 symmetries will be used
+
+ -----------------------------------
+ k-mesh NofKs N kx N ky N kz vol BZ
+ -----------------------------------
+ 1 8000 20 20 20 1.0000
+ -----------------------------------
+
+ <SYMTAUMAT> : rotation matrices acting on t/G/tau
+
+ ---------------------------------------------------------
+ ISYM INV Euler angles Unitarity
+ ---------------------------------------------------------
+ 1 E 0 0.00000 0.00000 0.00000 T
+ ---------------------------------------------------------
+
+ < GFSHELLS > : setting up indices of the GF blocks
+
+ Different shells for GF calculation : 2
+
+ < GFMASK > : set KKR matrix inversion algorithm
+
+ INVERSION algorithm used : FULL MATRIX
+
+ ###############################################
+ non-collinear magnetic fields
+ ###############################################
+ iatom theta phi bfield (in Ry )
+ 1 1.20000000E+02 0.00000000E+00 0.00000000E+00
+ 2 1.20000000E+02 9.00000000E+01 0.00000000E+00
+ ############################################################
+ input constraining fields
+ ############################################################
+ iatom Bx By Bz (in Ry)
+ 1 7.76193569E-03 -3.92546321E-09 -7.76193569E-03
+ 2 -7.76193569E-03 3.92546324E-09 -7.76193569E-03
+ I1 THETA[deg] PHI[deg] FIXDIR[boolean]
+ 1 45.000000 0.000000 T
+ 2 45.000000 180.000000 T
+===============================================================================
+ < KKR0 finished >
+===============================================================================
+
+ create_newcomms_group_ie input: 8 8 1
+==================================================
+ MPI parallelization: use 8 ranks
+ create processor array of size (nat x ne) 1 x 8
+ nranks_at: 8, nranks_ie: 1
+ N_E
+ <--------------->
+ ^ ( | | | | | | | )
+ | ( | | | | | | | )
+ N_at | ( | | | | | | | )
+ | ( | | | | | | | )
+ v ( | | | | | | | )
diff --git a/tests/KKRhost/test_inputs/test_25_Bconstr/reference/output.000.txt b/tests/KKRhost/test_inputs/test_25_Bconstr/reference/output.000.txt
new file mode 100644
index 0000000000000000000000000000000000000000..aca71c903460e00846aabdb5d88329f072acb35e
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_25_Bconstr/reference/output.000.txt
@@ -0,0 +1,435 @@
+# serial: JuKKR_v3.1-1746-g74fd0769_intel_20210928150011
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 2,#of points= 2
+ ==========================================
+ atom: 1 NSRA: 2
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 4,#of points= 4
+Task 1 treats points 5 to 8,#of points= 4
+Task 2 treats points 9 to 12,#of points= 4
+Task 3 treats points 13 to 16,#of points= 4
+Task 4 treats points 17 to 20,#of points= 4
+Task 5 treats points 21 to 24,#of points= 4
+Task 6 treats points 25 to 28,#of points= 4
+Task 7 treats points 29 to 32,#of points= 4
+ ==========================================
+ ==> find_isave_wavefun
+ (maxmem given per rank for storage: 0.00MB
+ number of wavefunctions that fit in: 0
+ total memory needed for storage: 0.00MB
+ Ne= 32, Nat= 2
+ memory demand per atom and energy point for rll, rllleft, sll and sllleft respectively: 9.75MB) <==
+ Number of saved wavefunctions per atom and energy: 1; save rll:T; save sll:F; save rllleft:F; save sllleft:F
+ energy: 1 (-0.500000000000000,1.389220682457870E-002)
+ energy: 2 (-0.500000000000000,6.602964357289150E-002)
+ energy: 3 (-0.500000000000000,0.134054438652649)
+ energy: 4 (-0.500000000000000,0.186191875400962)
+ atom: 2 NSRA: 2
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 4,#of points= 4
+Task 1 treats points 5 to 8,#of points= 4
+Task 2 treats points 9 to 12,#of points= 4
+Task 3 treats points 13 to 16,#of points= 4
+Task 4 treats points 17 to 20,#of points= 4
+Task 5 treats points 21 to 24,#of points= 4
+Task 6 treats points 25 to 28,#of points= 4
+Task 7 treats points 29 to 32,#of points= 4
+ ==========================================
+ energy: 1 (-0.500000000000000,1.389220682457870E-002)
+ energy: 2 (-0.500000000000000,6.602964357289150E-002)
+ energy: 3 (-0.500000000000000,0.134054438652649)
+ energy: 4 (-0.500000000000000,0.186191875400962)
+ 0 start tbref e-loop
+TBREF: GREF for energy: 1 -0.50000000 0.01389221
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+ ==========================================
+TBREF: GREF for energy: 2 -0.50000000 0.06602964
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+ ==========================================
+TBREF: GREF for energy: 3 -0.50000000 0.13405444
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+ ==========================================
+TBREF: GREF for energy: 4 -0.50000000 0.18619188
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 1,#of points= 1
+ ==========================================
+===============================================================================
+ < KKR1a finished >
+===============================================================================
+
+===============================================================================
+ Inversion algorithm used : FULL MATRIX
+===============================================================================
+ ************ IE = 1 ENERGY = -0.500000 0.013892 KMESH = 1
+ kkrmat k loop: 8000 1
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 8000,#of points= 8000
+ ==========================================
+Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
+ ||||||||||||||||||||||||||||||||||||||||||||||||||||
+ ************ IE = 2 ENERGY = -0.500000 0.066030 KMESH = 1
+ kkrmat k loop: 8000 1
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 8000,#of points= 8000
+ ==========================================
+Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
+ ||||||||||||||||||||||||||||||||||||||||||||||||||||
+ ************ IE = 3 ENERGY = -0.500000 0.134054 KMESH = 1
+ kkrmat k loop: 8000 1
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 8000,#of points= 8000
+ ==========================================
+Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
+ ||||||||||||||||||||||||||||||||||||||||||||||||||||
+ ************ IE = 4 ENERGY = -0.500000 0.186192 KMESH = 1
+ kkrmat k loop: 8000 1
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 8000,#of points= 8000
+ ==========================================
+Loop over points:| 0% | 20% | 40% | 60% | 80% | 100%
+ ||||||||||||||||||||||||||||||||||||||||||||||||||||
+===============================================================================
+ < KKR1b finished >
+===============================================================================
+
+ ==== DISTRIBUTION OF POINTS ON TASKS: ====
+Task 0 treats points 1 to 2,#of points= 2
+ ==========================================
+ atom: 1
+ energy: 1 (-0.500000000000000,1.389220682457870E-002)
+ energy: 2 (-0.500000000000000,6.602964357289150E-002)
+ energy: 3 (-0.500000000000000,0.134054438652649)
+ energy: 4 (-0.500000000000000,0.186191875400962)
+moment 0 1.5633390E+00 1.6444771E-09 1.5633482E+00
+ 4.4999831E+01 6.0269460E-08
+ atom: 2
+ energy: 1 (-0.500000000000000,1.389220682457870E-002)
+ energy: 2 (-0.500000000000000,6.602964357289150E-002)
+ energy: 3 (-0.500000000000000,0.134054438652649)
+ energy: 4 (-0.500000000000000,0.186191875400962)
+moment 0 -1.5633390E+00 -1.6444764E-09 1.5633482E+00
+ 4.4999831E+01 -1.8000000E+02
+
+ I1 In/Out THETA[deg] In/Out PHI[deg] FIXDIR[boolean] RMS(angles)[deg]
+ 1 45.000000 44.999831 0.000000 0.000000 T 0.000000
+ 2 45.000000 44.999831 180.000000 -180.000000 T 0.000000
+Total RMS(angles) [deg]: 0.000000
+Number of constrained atoms= 2 rms for constraining fields= 0.00000000E+00
+
+##############################################################################
+ l-decomposed valence charges and magnetic moments
+##############################################################################
+
+ ATOM Ne spin dn Ne spin up m_spin m_orb spin dn spin up
+ ========================================================================
+ 1 s = 0.31457457 0.33085225 0.0163 0.0000 0.0000 0.0000
+ p = 0.39657312 0.38156204 -0.0150 0.0000 0.0029 -0.0029
+ d = 2.14484122 4.35044305 2.2056 0.0633 0.0815 -0.0182
+ f = 0.04146279 0.04272686 0.0013 -0.0002 -0.0006 0.0003
+ ns -0.00290156 -0.00013230 0.0028 0.0000 0.0000 0.0000
+ ---------------------------------------------------------------
+ TOT 2.89455014 5.10545189 2.2109 0.0631 0.0839 -0.0208
+ 8.00000204 2.2740
+ ==================================================================
+ 2 s = 0.31457457 0.33085225 0.0163 0.0000 0.0000 0.0000
+ p = 0.39657312 0.38156204 -0.0150 0.0000 0.0029 -0.0029
+ d = 2.14484122 4.35044305 2.2056 0.0633 0.0815 -0.0182
+ f = 0.04146279 0.04272686 0.0013 -0.0002 -0.0006 0.0003
+ ns -0.00290156 -0.00013230 0.0028 0.0000 0.0000 0.0000
+ ---------------------------------------------------------------
+ TOT 2.89455014 5.10545189 2.2109 0.0631 0.0839 -0.0208
+ 8.00000204 2.2740
+
+##############################################################################
+
+ Sum of valence charges of atoms (local summation) 16.0000040770865
+
+##############################################################################
+ CORE STATES
+##############################################################################
+ nuclear charge 26.000000 core charge = 18.000000
+ nuclear charge 26.000000 core charge = 18.000000
+
+##############################################################################
+
+===============================================================================
+ < KKR1c finished >
+===============================================================================
+
+
+*******************************************************************************
+ ****** ITERATION : 1 OUT OF 1 ******
+*******************************************************************************
+
+ Atom 1 charge in wigner seitz cell = 26.000002
+ spin moment in wigner seitz cell = 2.210902
+ =============================================================================
+ Atom 2 charge in wigner seitz cell = 26.000002
+ spin moment in wigner seitz cell = 2.210902
+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ ITERATION 1 charge neutrality in unit cell = 0.000003
+ TOTAL mag. moment in unit cell = 4.421804
+
+ old E Fermi 0.7019489946 Delta E_F = 0.82125769E-07
+ new E FERMI 0.7019489125 DOS(E_F) = 20.944898
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+
+===============================================================================
+ MADELUNG POTENTIALS (spherically averaged)
+
+ ATOM Delta_Q VMAD
+ ------------------------------
+ 1 0.000002 -0.017709
+ 2 0.000002 -0.017709
+ ICC in VMADELBLK 0
+ ------------------------------
+
+===============================================================================
+ in espcb: 1 0 1 1
+ in espcb: 2 0 1 1
+ in espcb: 3 0 1 1
+ in espcb: 4 1 1 1
+ in espcb: 5 1 1 1
+ in espcb: 1 0 2 1
+ in espcb: 2 0 2 1
+ in espcb: 3 0 2 1
+ in espcb: 4 1 2 1
+ in espcb: 5 1 2 1
+ in espcb: 1 0 3 2
+ in espcb: 2 0 3 2
+ in espcb: 3 0 3 2
+ in espcb: 4 1 3 2
+ in espcb: 5 1 3 2
+ in espcb: 1 0 4 2
+ in espcb: 2 0 4 2
+ in espcb: 3 0 4 2
+ in espcb: 4 1 4 2
+ in espcb: 5 1 4 2
+ SPHERE : read LEBEDEV mesh
+ Including cutoff of vxc for small density
+ Including cutoff of vxc for small density
+ ATOM= 1 LAMBDA_XC= 1.00000000000000
+ ATOM= 2 LAMBDA_XC= 1.00000000000000
+ VOL INT. 54.229132671 VAV INT. -41.236216755 VMT ZERO 0.760407086
+===============================================================================
+
+ MIXSTR 5.000000000000000E-002
+ rms-error for atom 1 :v+ + v- = 2.1002D-07 , v+ - v- = 5.0995D-07
+ rms-error non spherical contribution for atom 1 :v+ + v- = 1.6782D-07 , v+ - v- = 2.1394D-07
+ rms-error for atom 2 :v+ + v- = 2.1002D-07 , v+ - v- = 5.0995D-07
+ rms-error non spherical contribution for atom 2 :v+ + v- = 1.6782D-07 , v+ - v- = 2.1394D-07
+-------------------------------------------------------------------------------
+
+ ITERATION 1 average rms-error : v+ + v- = 2.6883D-07
+ v+ - v- = 5.5301D-07
+-------------------------------------------------------------------------------
+ mixing factor used : 5.00D-02
+===============================================================================
+
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 38
+ POT_NS_CUTOFF INFO: cutting ns component 39
+ POT_NS_CUTOFF INFO: cutting ns component 40
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 45
+ POT_NS_CUTOFF INFO: cutting ns component 49
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 18
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 38
+ POT_NS_CUTOFF INFO: cutting ns component 39
+ POT_NS_CUTOFF INFO: cutting ns component 40
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 2
+ POT_NS_CUTOFF INFO: cutting ns component 3
+ POT_NS_CUTOFF INFO: cutting ns component 4
+ POT_NS_CUTOFF INFO: cutting ns component 5
+ POT_NS_CUTOFF INFO: cutting ns component 6
+ POT_NS_CUTOFF INFO: cutting ns component 10
+ POT_NS_CUTOFF INFO: cutting ns component 11
+ POT_NS_CUTOFF INFO: cutting ns component 12
+ POT_NS_CUTOFF INFO: cutting ns component 13
+ POT_NS_CUTOFF INFO: cutting ns component 14
+ POT_NS_CUTOFF INFO: cutting ns component 15
+ POT_NS_CUTOFF INFO: cutting ns component 16
+ POT_NS_CUTOFF INFO: cutting ns component 19
+ POT_NS_CUTOFF INFO: cutting ns component 26
+ POT_NS_CUTOFF INFO: cutting ns component 27
+ POT_NS_CUTOFF INFO: cutting ns component 28
+ POT_NS_CUTOFF INFO: cutting ns component 29
+ POT_NS_CUTOFF INFO: cutting ns component 30
+ POT_NS_CUTOFF INFO: cutting ns component 31
+ POT_NS_CUTOFF INFO: cutting ns component 32
+ POT_NS_CUTOFF INFO: cutting ns component 33
+ POT_NS_CUTOFF INFO: cutting ns component 34
+ POT_NS_CUTOFF INFO: cutting ns component 35
+ POT_NS_CUTOFF INFO: cutting ns component 36
+ POT_NS_CUTOFF INFO: cutting ns component 37
+ POT_NS_CUTOFF INFO: cutting ns component 41
+ POT_NS_CUTOFF INFO: cutting ns component 42
+ POT_NS_CUTOFF INFO: cutting ns component 45
+ POT_NS_CUTOFF INFO: cutting ns component 49
+================================ TOTAL ENERGIES ===============================
+
+ Total energies atom 1
+ -----------------------
+ single particle energies spin down
+ core contribution : s = -576.35616155 p = -159.35740978
+
+ valence contribution : s = 0.10644826 p = 0.19746232
+ d = 1.22048184 f = 0.02267645
+ ns -0.00235465
+ single particle energies spin up
+ core contribution : s = -576.62319740 p = -160.07916439
+
+ valence contribution : s = 0.11267809 p = 0.18538064
+ d = 2.27222240 f = 0.02387420
+ ns -0.00141528
+ --------------------------------------------------------------------
+ total contribution of the single particle energies : -1468.27847885
+ band energy per atom : 4.1374542729
+
+ coulomb contribution : 0 1067.03845686 1 0.00000000
+ 2 0.00000001 3 0.00000000
+ 4 -0.00079713 5 0.00000000
+ 6 0.00009011
+ --------------------------------------------------------------------
+ tot. coulomb contribution : 1067.03774985
+
+ ex.-cor. contribution : 0 -107.32106425 1 -0.00000000
+ 2 -0.00000000 3 -0.00000000
+ 4 0.00272907 5 -0.00000000
+ 6 -0.00115547
+ --------------------------------------------------------------------
+ tot. ex.-cor. contribution : -107.31949066
+
+ eff. pot. contribution : -2032.55379724
+ total double counting contribution : -1072.83553805
+
+ Total contribution of atom 1 = -2541.11401691
+ ----------------------------------------------------------------------
+ Total energies atom 2
+ -----------------------
+ single particle energies spin down
+ core contribution : s = -576.35616155 p = -159.35740978
+
+ valence contribution : s = 0.10644826 p = 0.19746232
+ d = 1.22048184 f = 0.02267645
+ ns -0.00235465
+ single particle energies spin up
+ core contribution : s = -576.62319740 p = -160.07916439
+
+ valence contribution : s = 0.11267809 p = 0.18538064
+ d = 2.27222240 f = 0.02387420
+ ns -0.00141528
+ --------------------------------------------------------------------
+ total contribution of the single particle energies : -1468.27847885
+ band energy per atom : 4.1374542729
+
+ coulomb contribution : 0 1067.03845686 1 0.00000000
+ 2 0.00000001 3 0.00000000
+ 4 -0.00079713 5 0.00000000
+ 6 0.00009011
+ --------------------------------------------------------------------
+ tot. coulomb contribution : 1067.03774985
+
+ ex.-cor. contribution : 0 -107.32106425 1 -0.00000000
+ 2 -0.00000000 3 -0.00000000
+ 4 0.00272907 5 -0.00000000
+ 6 -0.00115547
+ --------------------------------------------------------------------
+ tot. ex.-cor. contribution : -107.31949066
+
+ eff. pot. contribution : -2032.55379724
+ total double counting contribution : -1072.83553805
+
+ Total contribution of atom 2 = -2541.11401691
+ ----------------------------------------------------------------------
+ sum of band energies : 8.2749085459
+ ----------------------------------------------------------------------
+
+ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ TOTAL ENERGY in ryd. : -5082.22803381
+ eV : -69147.77818246
+ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
diff --git a/tests/KKRhost/test_inputs/test_25_Bconstr/shapefun b/tests/KKRhost/test_inputs/test_25_Bconstr/shapefun
new file mode 100644
index 0000000000000000000000000000000000000000..fb5b21a95a92fbe20aabafec13f9158af669f9eb
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_25_Bconstr/shapefun
@@ -0,0 +1,598 @@
+ 1
+ 0.100000000000E+01 0.100000000000E+01 0.100000000000E+01 0.100000000000E+01
+ 4 135 NPAN,MESHN; Shape number 1; # serial: JuKKR_v3.1-1756-g658ea893_intel_20210720184405
+ 10 63 32 30
+ 0.428682574873D+00 0.481125224325D-03 0.429163700098D+00 0.481125224325D-03
+ 0.429644825322D+00 0.481125224325D-03 0.430125950546D+00 0.481125224325D-03
+ 0.430607075771D+00 0.481125224325D-03 0.431088200995D+00 0.481125224325D-03
+ 0.431569326219D+00 0.481125224325D-03 0.432050451444D+00 0.481125224325D-03
+ 0.432531576668D+00 0.481125224325D-03 0.433012701892D+00 0.481125224325D-03
+ 0.433012701892D+00 0.108044029206D-02 0.434093142184D+00 0.108044029206D-02
+ 0.435173582476D+00 0.108044029206D-02 0.436254022768D+00 0.108044029206D-02
+ 0.437334463060D+00 0.108044029206D-02 0.438414903353D+00 0.108044029206D-02
+ 0.439495343645D+00 0.108044029206D-02 0.440575783937D+00 0.108044029206D-02
+ 0.441656224229D+00 0.108044029206D-02 0.442736664521D+00 0.108044029206D-02
+ 0.443817104813D+00 0.108044029206D-02 0.444897545105D+00 0.108044029206D-02
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+ 0.850590284018D-02 0.587968937144D-02 0.374293728470D-02 0.209274324780D-02
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diff --git a/tests/KKRhost/tools/run_all_manual.sh b/tests/KKRhost/tools/run_all_manual.sh
index 225b60b405e38d6db9352b4d411a7e7a734406bd..b6155287ce93c2c9618c3c49f23064521ef1f1ba 100755
--- a/tests/KKRhost/tools/run_all_manual.sh
+++ b/tests/KKRhost/tools/run_all_manual.sh
@@ -168,6 +168,20 @@ if [[ ! -d test_run23_hybrid_1_3 ]]; then
./tools/run_test_23.sh
fi
+echo "###########################################"
+echo "run:intel:BXCSCL_24:"
+echo ""
+if [[ ! -d test_run24_hybrid_1_3 ]]; then
+ ./tools/run_test_24.sh
+fi
+
+echo "###########################################"
+echo "run:intel:BCONSTR_25:"
+echo ""
+if [[ ! -d test_run25_hybrid_1_8 ]]; then
+ ./tools/run_test_25.sh
+fi
+
#SOC tests
diff --git a/tests/KKRhost/tools/run_test_24.sh b/tests/KKRhost/tools/run_test_24.sh
new file mode 100755
index 0000000000000000000000000000000000000000..b9e67a7e5e57262f7915196223317960e805d22e
--- /dev/null
+++ b/tests/KKRhost/tools/run_test_24.sh
@@ -0,0 +1,7 @@
+#!/usr/bin/env bash
+cp -rL test_inputs/test_24_BXCSCL/ test_run24_hybrid_1_3
+export OMP_NUM_THREADS=1
+
+cd test_run24_hybrid_1_3/
+mpirun -np 3 ../../kkr.x | tee out_kkr
+cd ../
diff --git a/tests/KKRhost/tools/run_test_25.sh b/tests/KKRhost/tools/run_test_25.sh
new file mode 100755
index 0000000000000000000000000000000000000000..dcbb2284a6002219694403f50c886c47dfa99bd5
--- /dev/null
+++ b/tests/KKRhost/tools/run_test_25.sh
@@ -0,0 +1,7 @@
+#!/usr/bin/env bash
+cp -rL test_inputs/test_25_Bconstr/ test_run25_hybrid_1_8
+export OMP_NUM_THREADS=1
+
+cd test_run25_hybrid_1_8/
+mpirun -np 8 ../../kkr.x | tee out_kkr
+cd ../
diff --git a/tests/KKRhost/tools/test_verify_results.py b/tests/KKRhost/tools/test_verify_results.py
index 8a03b65a839fce0f50cd0824014ebe9723bda822..7d35ba18ce14d41cd8d78c7b2a96a01e756df8bc 100644
--- a/tests/KKRhost/tools/test_verify_results.py
+++ b/tests/KKRhost/tools/test_verify_results.py
@@ -219,6 +219,20 @@ class Test_features():
num_ref, text_ref = read_file(path00+'/ref/'+fname)
assert std(num-num_ref)<10**-13
+ def test_24_BXCSCL(self):
+ path00 = 'test_run24_hybrid_1_3'
+ standard_verify(path00+'/', rms_threshold=1*10**-7, rms_threshold_end=10**-7)
+
+ def test_25_BCONSTR(self):
+ path00 = 'test_run25_hybrid_1_8/'
+ standard_verify(path00, rms_threshold=1*10**-6, rms_threshold_end=10**-6, neutr_threshold=5*10**-6)
+ # compare the output constrining field
+ fname = 'bconstr_out.dat'
+ num, text = read_file(path00+fname)
+ num_ref, text_ref = read_file(path00+'reference/'+fname)
+ #print('std', fname, std(num-num_ref))
+ assert std(num-num_ref)<10**-15
+
class Test_SOC():
"""
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/host_in_host_Jijs/out_Jijmatrix b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/host_in_host_Jijs/out_Jijmatrix
index 7f9b8e2618a8cd8eb3c32d3b6f942414446977fa..3e4801e6e101c9a693d47e73b13c3b533d3fece6 100644
--- a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/host_in_host_Jijs/out_Jijmatrix
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/host_in_host_Jijs/out_Jijmatrix
@@ -1,4 +1,4 @@
-# serial: kkrimp_v1.2-34-g7a14a3c_mpi_20180921094428
+# serial: JuKKR_v3.1-1755-g06c7deb1_intel_20210505115201
#
################################################################
# Iteration number 1
@@ -7,276 +7,276 @@
# direction of atom 1 theta/phi: 0.00 0.00
# direction of atom 1 theta/phi: 0.00 0.00
# Jij is -0.811E-02
-# Dij is -0.361E-34 0.481E-34 0.317E-18
-# Sij is 0.210E-18 -0.308E-18 0.331E-18
+# Dij is 0.000E+00 0.000E+00 0.216E-18
+# Sij is 0.233E-18 -0.212E-18 -0.193E-18
# gen. Jij matrix is
- -1.035480995888875E-002 6.480592126681864E-019 -3.077888476914363E-019
- 1.433583369828889E-020 -1.035480995888875E-002 2.102721735095226E-019
- -3.077888476914362E-019 2.102721735095227E-019 -3.634732234266690E-003
+ -1.035481017809431E-002 2.234768449345681E-020 -2.124354458249614E-019
+ -4.089389806026631E-019 -1.035481017809431E-002 2.326325815324272E-019
+ -2.124354458249614E-019 2.326325815324272E-019 -3.634732125437935E-003
################################################################
# coupling between 1 2
# direction of atom 1 theta/phi: 0.00 0.00
# direction of atom 2 theta/phi: 0.00 0.00
# Jij is 0.271E-01
-# Dij is -0.750E-04 0.102E-11 -0.155E-16
-# Sij is -0.488E-11 0.161E-15 0.731E-14
+# Dij is -0.750E-04 0.102E-11 -0.310E-16
+# Sij is -0.710E-11 0.161E-15 0.731E-14
# gen. Jij matrix is
- 1.680802545772817E-002 7.298092002837336E-015 -1.020005964827347E-012
- 7.329075824414770E-015 1.681434837914529E-002 -7.500297240954180E-005
- 1.020327657998200E-012 7.500296265248635E-005 4.777128481645408E-002
+ 1.680802147882175E-002 7.278722627834198E-015 -1.020005945050571E-012
+ 7.340778301900056E-015 1.681434438720767E-002 -7.500299538652456E-005
+ 1.020327869226004E-012 7.500298118755404E-005 4.777128714751609E-002
################################################################
# coupling between 1 3
# direction of atom 1 theta/phi: 0.00 0.00
# direction of atom 3 theta/phi: 0.00 0.00
# Jij is 0.271E-01
-# Dij is 0.102E-11 0.750E-04 -0.102E-17
-# Sij is -0.161E-15 -0.488E-11 -0.731E-14
+# Dij is 0.102E-11 0.750E-04 -0.349E-16
+# Sij is -0.161E-15 -0.710E-11 -0.732E-14
# gen. Jij matrix is
- 1.681434837914529E-002 -7.311476956346550E-015 -7.500297240954318E-005
- -7.309438676647478E-015 1.680802545772817E-002 1.020005904837090E-012
- 7.500296265248778E-005 -1.020327842143216E-012 4.777128481645408E-002
+ 1.681434438720767E-002 -7.350140544377151E-015 -7.500299538652304E-005
+ -7.280312430516119E-015 1.680802147882176E-002 1.020005967189252E-012
+ 7.500298118755266E-005 -1.020327735842463E-012 4.777128714751615E-002
################################################################
# coupling between 1 4
# direction of atom 1 theta/phi: 0.00 0.00
# direction of atom 4 theta/phi: 0.00 0.00
# Jij is 0.271E-01
-# Dij is -0.102E-11 -0.750E-04 0.222E-16
-# Sij is 0.161E-15 0.488E-11 -0.731E-14
+# Dij is -0.102E-11 -0.750E-04 0.448E-17
+# Sij is 0.161E-15 0.710E-11 -0.732E-14
# gen. Jij matrix is
- 1.681434837914528E-002 -7.286864049610462E-015 7.500297240954321E-005
- -7.331262451395344E-015 1.680802545772814E-002 -1.020005881106424E-012
- -7.500296265248779E-005 1.020327792259999E-012 4.777128481645407E-002
+ 1.681434438720760E-002 -7.313347014305703E-015 7.500299538652310E-005
+ -7.322300163877669E-015 1.680802147882172E-002 -1.020005887698609E-012
+ -7.500298118755259E-005 1.020327831264476E-012 4.777128714751613E-002
################################################################
# coupling between 1 5
# direction of atom 1 theta/phi: 0.00 0.00
# direction of atom 5 theta/phi: 0.00 0.00
# Jij is 0.271E-01
-# Dij is 0.750E-04 -0.102E-11 0.135E-16
-# Sij is 0.488E-11 -0.161E-15 0.732E-14
+# Dij is 0.750E-04 -0.102E-11 0.551E-17
+# Sij is 0.710E-11 -0.161E-15 0.731E-14
# gen. Jij matrix is
- 1.680802545772817E-002 7.332473944829408E-015 1.020005876326580E-012
- 7.305433809444190E-015 1.681434837914529E-002 7.500297240954179E-005
- -1.020327739906677E-012 -7.500296265248634E-005 4.777128481645411E-002
+ 1.680802147882168E-002 7.317236014626787E-015 1.020006034541408E-012
+ 7.306211625401304E-015 1.681434438720762E-002 7.500299538652452E-005
+ -1.020327686619110E-012 -7.500298118755404E-005 4.777128714751613E-002
################################################################
# coupling between 2 1
# direction of atom 2 theta/phi: 0.00 0.00
# direction of atom 1 theta/phi: 0.00 0.00
# Jij is 0.271E-01
-# Dij is 0.750E-04 -0.102E-11 0.127E-16
-# Sij is -0.488E-11 0.161E-15 0.731E-14
+# Dij is 0.750E-04 -0.102E-11 0.382E-16
+# Sij is -0.710E-11 0.161E-15 0.731E-14
# gen. Jij matrix is
- 1.680802545772817E-002 7.327311824906532E-015 1.020327643440230E-012
- 7.301864900926389E-015 1.681434837914528E-002 7.500296265248637E-005
- -1.020005962629918E-012 -7.500297240954180E-005 4.777128481645408E-002
+ 1.680802147882173E-002 7.344968298904506E-015 1.020327865105824E-012
+ 7.268616280943795E-015 1.681434438720767E-002 7.500298118755405E-005
+ -1.020005959883219E-012 -7.500299538652456E-005 4.777128714751611E-002
################################################################
# coupling between 2 2
# direction of atom 2 theta/phi: 0.00 0.00
# direction of atom 2 theta/phi: 0.00 0.00
# Jij is -0.811E-02
-# Dij is 0.000E+00 -0.211E-26 -0.189E-19
-# Sij is -0.326E-10 -0.441E-15 0.678E-17
+# Dij is 0.323E-26 -0.541E-27 -0.918E-20
+# Sij is -0.266E-10 -0.441E-15 0.736E-17
# gen. Jij matrix is
- -1.035481080543223E-002 6.764770170065398E-018 -4.406304324793248E-016
- 6.802505019865217E-018 -1.035481080625155E-002 -3.260204650607397E-011
- -4.406304324835488E-016 -3.260204650607397E-011 -3.634730706817532E-003
+ -1.035481099563786E-002 7.351029941141152E-018 -4.405395938437624E-016
+ 7.369397535905122E-018 -1.035481099540600E-002 -2.659592245741173E-011
+ -4.405395938448450E-016 -2.659592245741174E-011 -3.634730529245742E-003
################################################################
# coupling between 2 3
# direction of atom 2 theta/phi: 0.00 0.00
# direction of atom 3 theta/phi: 0.00 0.00
# Jij is 0.298E-01
-# Dij is 0.119E-04 0.119E-04 0.100E-10
-# Sij is -0.400E-11 -0.400E-11 -0.193E-05
+# Dij is 0.119E-04 0.119E-04 0.403E-11
+# Sij is -0.133E-11 -0.133E-11 -0.193E-05
# gen. Jij matrix is
- 1.845875385465991E-002 -1.928448073759843E-006 -1.191583051138785E-005
- -1.928468151628390E-006 1.845875385465304E-002 1.191582216370534E-005
- 1.191582250858349E-005 -1.191583016664877E-005 5.245728184901659E-002
+ 1.845874985071020E-002 -1.928454425702006E-006 -1.191583228741655E-005
+ -1.928462489994152E-006 1.845874985070334E-002 1.191582928436990E-005
+ 1.191582962924866E-005 -1.191583194267698E-005 5.245728403443421E-002
################################################################
# coupling between 2 4
# direction of atom 2 theta/phi: 0.00 0.00
# direction of atom 4 theta/phi: 0.00 0.00
# Jij is 0.298E-01
-# Dij is 0.119E-04 -0.119E-04 -0.100E-10
-# Sij is -0.400E-11 0.400E-11 0.193E-05
+# Dij is 0.119E-04 -0.119E-04 -0.403E-11
+# Sij is -0.133E-11 0.133E-11 0.193E-05
# gen. Jij matrix is
- 1.845875385465305E-002 1.928448073791065E-006 1.191583016664856E-005
- 1.928468151602168E-006 1.845875385465989E-002 1.191582250858378E-005
- -1.191582216370533E-005 -1.191583051138784E-005 5.245728184901662E-002
+ 1.845874985070330E-002 1.928454425715000E-006 1.191583194267723E-005
+ 1.928462489970498E-006 1.845874985071016E-002 1.191582962924838E-005
+ -1.191582928437052E-005 -1.191583228741616E-005 5.245728403443418E-002
################################################################
# coupling between 2 5
# direction of atom 2 theta/phi: 0.00 0.00
# direction of atom 5 theta/phi: 0.00 0.00
# Jij is 0.235E-01
-# Dij is 0.220E-04 0.250E-12 0.819E-17
-# Sij is -0.237E-19 0.418E-19 0.593E-14
+# Dij is 0.220E-04 0.250E-12 0.447E-16
+# Sij is -0.220E-19 0.587E-19 0.593E-14
# gen. Jij matrix is
- -5.611298241396216E-003 5.937531911390545E-015 -2.504153130820393E-013
- 5.921152228839154E-015 -5.610681998689922E-003 2.195965767480508E-005
- 2.504153966695838E-013 -2.195965767480512E-005 8.169861786361202E-002
+ -5.611303531830687E-003 5.970550557704496E-015 -2.504153208420197E-013
+ 5.881114793381685E-015 -5.610687282596828E-003 2.195965129982678E-005
+ 2.504154381457557E-013 -2.195965129982682E-005 8.169862094591109E-002
################################################################
# coupling between 3 1
# direction of atom 3 theta/phi: 0.00 0.00
# direction of atom 1 theta/phi: 0.00 0.00
# Jij is 0.271E-01
-# Dij is -0.102E-11 -0.750E-04 0.430E-17
-# Sij is -0.161E-15 -0.488E-11 -0.731E-14
+# Dij is -0.102E-11 -0.750E-04 0.365E-16
+# Sij is -0.161E-15 -0.710E-11 -0.731E-14
# gen. Jij matrix is
- 1.681434837914528E-002 -7.309134769595561E-015 7.500296265248778E-005
- -7.317725257384363E-015 1.680802545772815E-002 -1.020327840220465E-012
- -7.500297240954317E-005 1.020005898244802E-012 4.777128481645407E-002
+ 1.681434438720767E-002 -7.278336151853495E-015 7.500298118755266E-005
+ -7.351411812785960E-015 1.680802147882176E-002 -1.020327753971256E-012
+ -7.500299538652304E-005 1.020005985867401E-012 4.777128714751615E-002
################################################################
# coupling between 3 2
# direction of atom 3 theta/phi: 0.00 0.00
# direction of atom 2 theta/phi: 0.00 0.00
# Jij is 0.298E-01
-# Dij is -0.119E-04 -0.119E-04 -0.100E-10
-# Sij is -0.400E-11 -0.400E-11 -0.193E-05
+# Dij is -0.119E-04 -0.119E-04 -0.403E-11
+# Sij is -0.133E-11 -0.133E-11 -0.193E-05
# gen. Jij matrix is
- 1.845875385465991E-002 -1.928468151625721E-006 1.191582250858348E-005
- -1.928448073757656E-006 1.845875385465306E-002 -1.191583016664877E-005
- -1.191583051138784E-005 1.191582216370536E-005 5.245728184901659E-002
+ 1.845874985071020E-002 -1.928462489994483E-006 1.191582962924866E-005
+ -1.928454425710279E-006 1.845874985070337E-002 -1.191583194267696E-005
+ -1.191583228741655E-005 1.191582928436989E-005 5.245728403443421E-002
################################################################
# coupling between 3 3
# direction of atom 3 theta/phi: 0.00 0.00
# direction of atom 3 theta/phi: 0.00 0.00
# Jij is -0.811E-02
-# Dij is 0.161E-26 0.000E+00 -0.277E-19
-# Sij is 0.439E-15 -0.326E-10 -0.737E-17
+# Dij is -0.793E-27 -0.646E-26 0.542E-18
+# Sij is 0.439E-15 -0.266E-10 -0.722E-17
# gen. Jij matrix is
- -1.035481080625153E-002 -7.393698701696389E-018 -3.260204592995521E-011
- -7.338287617438616E-018 -1.035481080543221E-002 4.393422650459411E-016
- -3.260204592995521E-011 4.393422650427240E-016 -3.634730706817563E-003
+ -1.035481099540602E-002 -6.682221332828367E-018 -2.659592177641585E-011
+ -7.766796979636464E-018 -1.035481099563788E-002 4.392681110611273E-016
+ -2.659592177641586E-011 4.392681110627140E-016 -3.634730529245747E-003
################################################################
# coupling between 3 4
# direction of atom 3 theta/phi: 0.00 0.00
# direction of atom 4 theta/phi: 0.00 0.00
# Jij is 0.235E-01
-# Dij is 0.250E-12 -0.220E-04 0.247E-16
-# Sij is -0.456E-19 0.610E-19 -0.593E-14
+# Dij is 0.250E-12 -0.220E-04 0.364E-16
+# Sij is -0.247E-19 0.610E-19 -0.593E-14
# gen. Jij matrix is
- -5.610681998689901E-003 -5.907202116770650E-015 2.195965767480474E-005
- -5.956521924034951E-015 -5.611298241396181E-003 2.504153842545715E-013
- -2.195965767480462E-005 -2.504154754716077E-013 8.169861786361196E-002
+ -5.610687282596834E-003 -5.896459157543118E-015 2.195965129982648E-005
+ -5.969255723757981E-015 -5.611303531830684E-003 2.504154510017530E-013
+ -2.195965129982636E-005 -2.504155003984336E-013 8.169862094591109E-002
################################################################
# coupling between 3 5
# direction of atom 3 theta/phi: 0.00 0.00
# direction of atom 5 theta/phi: 0.00 0.00
# Jij is 0.298E-01
-# Dij is 0.119E-04 -0.119E-04 0.100E-10
-# Sij is 0.400E-11 -0.400E-11 0.193E-05
+# Dij is 0.119E-04 -0.119E-04 0.403E-11
+# Sij is 0.133E-11 -0.133E-11 0.193E-05
# gen. Jij matrix is
- 1.845875385465309E-002 1.928468151645851E-006 1.191582216370535E-005
- 1.928448073746482E-006 1.845875385465994E-002 1.191583051138787E-005
- -1.191583016664856E-005 -1.191582250858375E-005 5.245728184901662E-002
+ 1.845874985070329E-002 1.928462490037230E-006 1.191582928437035E-005
+ 1.928454425649296E-006 1.845874985071016E-002 1.191583228741615E-005
+ -1.191583194267730E-005 -1.191582962924834E-005 5.245728403443424E-002
################################################################
# coupling between 4 1
# direction of atom 4 theta/phi: 0.00 0.00
# direction of atom 1 theta/phi: 0.00 0.00
# Jij is 0.271E-01
-# Dij is 0.102E-11 0.750E-04 -0.242E-16
-# Sij is 0.161E-15 0.488E-11 -0.731E-14
+# Dij is 0.102E-11 0.750E-04 0.231E-18
+# Sij is 0.161E-15 0.710E-11 -0.731E-14
# gen. Jij matrix is
- 1.681434837914529E-002 -7.336470435985995E-015 -7.500296265248782E-005
- -7.287977398532019E-015 1.680802545772814E-002 1.020327798577609E-012
- 7.500297240954323E-005 -1.020005888797426E-012 4.777128481645407E-002
+ 1.681434438720762E-002 -7.313849965120001E-015 -7.500298118755259E-005
+ -7.314312441565049E-015 1.680802147882170E-002 1.020327846371804E-012
+ 7.500299538652310E-005 -1.020005905552723E-012 4.777128714751611E-002
################################################################
# coupling between 4 2
# direction of atom 4 theta/phi: 0.00 0.00
# direction of atom 2 theta/phi: 0.00 0.00
# Jij is 0.298E-01
-# Dij is -0.119E-04 0.119E-04 0.100E-10
-# Sij is -0.400E-11 0.400E-11 0.193E-05
+# Dij is -0.119E-04 0.119E-04 0.403E-11
+# Sij is -0.133E-11 0.133E-11 0.193E-05
# gen. Jij matrix is
- 1.845875385465305E-002 1.928468151603370E-006 -1.191582216370531E-005
- 1.928448073786309E-006 1.845875385465989E-002 -1.191583051138785E-005
- 1.191583016664856E-005 1.191582250858377E-005 5.245728184901662E-002
+ 1.845874985070330E-002 1.928462489980980E-006 -1.191582928437048E-005
+ 1.928454425707386E-006 1.845874985071017E-002 -1.191583228741615E-005
+ 1.191583194267726E-005 1.191582962924840E-005 5.245728403443418E-002
################################################################
# coupling between 4 3
# direction of atom 4 theta/phi: 0.00 0.00
# direction of atom 3 theta/phi: 0.00 0.00
# Jij is 0.235E-01
-# Dij is -0.250E-12 0.220E-04 -0.276E-16
-# Sij is -0.457E-19 0.627E-19 -0.593E-14
+# Dij is -0.250E-12 0.220E-04 -0.355E-16
+# Sij is -0.273E-19 0.576E-19 -0.593E-14
# gen. Jij matrix is
- -5.610681998689901E-003 -5.957416933904452E-015 -2.195965767480461E-005
- -5.902283420574902E-015 -5.611298241396188E-003 -2.504154771196797E-013
- 2.195965767480474E-005 2.504153856279649E-013 8.169861786361196E-002
+ -5.610687282596849E-003 -5.966795521195399E-015 -2.195965129982637E-005
+ -5.895881408783750E-015 -5.611303531830686E-003 -2.504155012911393E-013
+ 2.195965129982648E-005 2.504154466068942E-013 8.169862094591109E-002
################################################################
# coupling between 4 4
# direction of atom 4 theta/phi: 0.00 0.00
# direction of atom 4 theta/phi: 0.00 0.00
# Jij is -0.811E-02
-# Dij is 0.815E-27 0.323E-26 0.132E-18
-# Sij is -0.439E-15 0.326E-10 -0.671E-17
+# Dij is 0.136E-26 0.000E+00 -0.196E-18
+# Sij is -0.439E-15 0.266E-10 -0.812E-17
# gen. Jij matrix is
- -1.035481080625154E-002 -6.577485098557513E-018 3.260204539606749E-011
- -6.841575522656141E-018 -1.035481080543222E-002 -4.389166821640418E-016
- 3.260204539606749E-011 -4.389166821656708E-016 -3.634730706817528E-003
+ -1.035481099540603E-002 -8.312678814832066E-018 2.659592129603828E-011
+ -7.919872893555719E-018 -1.035481099563789E-002 -4.388281558762315E-016
+ 2.659592129603828E-011 -4.388281558789577E-016 -3.634730529245731E-003
################################################################
# coupling between 4 5
# direction of atom 4 theta/phi: 0.00 0.00
# direction of atom 5 theta/phi: 0.00 0.00
# Jij is 0.298E-01
-# Dij is 0.119E-04 0.119E-04 -0.100E-10
-# Sij is 0.400E-11 0.400E-11 -0.193E-05
+# Dij is 0.119E-04 0.119E-04 -0.403E-11
+# Sij is 0.133E-11 0.133E-11 -0.193E-05
# gen. Jij matrix is
- 1.845875385465991E-002 -1.928468151626114E-006 -1.191582250858363E-005
- -1.928448073753635E-006 1.845875385465306E-002 1.191583016664866E-005
- 1.191583051138782E-005 -1.191582216370536E-005 5.245728184901667E-002
+ 1.845874985071013E-002 -1.928462489989719E-006 -1.191582962924868E-005
+ -1.928454425710540E-006 1.845874985070328E-002 1.191583194267699E-005
+ 1.191583228741655E-005 -1.191582928436990E-005 5.245728403443419E-002
################################################################
# coupling between 5 1
# direction of atom 5 theta/phi: 0.00 0.00
# direction of atom 1 theta/phi: 0.00 0.00
# Jij is 0.271E-01
-# Dij is -0.750E-04 0.102E-11 -0.124E-16
-# Sij is 0.488E-11 -0.161E-15 0.732E-14
+# Dij is -0.750E-04 0.102E-11 -0.168E-17
+# Sij is 0.710E-11 -0.161E-15 0.731E-14
# gen. Jij matrix is
- 1.680802545772816E-002 7.306220027603934E-015 -1.020327710790738E-012
- 7.330997776659288E-015 1.681434837914529E-002 -7.500296265248631E-005
- 1.020005863966039E-012 7.500297240954179E-005 4.777128481645411E-002
+ 1.680802147882169E-002 7.305609470381178E-015 -1.020327700902401E-012
+ 7.308963805403621E-015 1.681434438720762E-002 -7.500298118755403E-005
+ 1.020006026301048E-012 7.500299538652450E-005 4.777128714751613E-002
################################################################
# coupling between 5 2
# direction of atom 5 theta/phi: 0.00 0.00
# direction of atom 2 theta/phi: 0.00 0.00
# Jij is 0.235E-01
-# Dij is -0.220E-04 -0.250E-12 -0.204E-16
-# Sij is -0.254E-19 0.443E-19 0.594E-14
+# Dij is -0.220E-04 -0.250E-12 -0.375E-16
+# Sij is -0.237E-19 0.573E-19 0.592E-14
# gen. Jij matrix is
- -5.611298241396216E-003 5.918880216118154E-015 2.504154003090763E-013
- 5.959643285678519E-015 -5.610681998689922E-003 -2.195965767480512E-005
- -2.504153117086460E-013 2.195965767480507E-005 8.169861786361202E-002
+ -5.611303531830697E-003 5.886689751847984E-015 2.504154356736477E-013
+ 5.961625917823326E-015 -5.610687282596839E-003 -2.195965129982682E-005
+ -2.504153211166984E-013 2.195965129982677E-005 8.169862094591109E-002
################################################################
# coupling between 5 3
# direction of atom 5 theta/phi: 0.00 0.00
# direction of atom 3 theta/phi: 0.00 0.00
# Jij is 0.298E-01
-# Dij is -0.119E-04 0.119E-04 -0.100E-10
-# Sij is 0.400E-11 -0.400E-11 0.193E-05
+# Dij is -0.119E-04 0.119E-04 -0.403E-11
+# Sij is 0.133E-11 -0.133E-11 0.193E-05
# gen. Jij matrix is
- 1.845875385465307E-002 1.928448073742996E-006 -1.191583016664855E-005
- 1.928468151648565E-006 1.845875385465993E-002 -1.191582250858374E-005
- 1.191582216370535E-005 1.191583051138787E-005 5.245728184901662E-002
+ 1.845874985070330E-002 1.928454425651457E-006 -1.191583194267727E-005
+ 1.928462490035557E-006 1.845874985071016E-002 -1.191582962924834E-005
+ 1.191582928437035E-005 1.191583228741617E-005 5.245728403443424E-002
################################################################
# coupling between 5 4
# direction of atom 5 theta/phi: 0.00 0.00
# direction of atom 4 theta/phi: 0.00 0.00
# Jij is 0.298E-01
-# Dij is -0.119E-04 -0.119E-04 0.100E-10
-# Sij is 0.400E-11 0.400E-11 -0.193E-05
+# Dij is -0.119E-04 -0.119E-04 0.403E-11
+# Sij is 0.133E-11 0.133E-11 -0.193E-05
# gen. Jij matrix is
- 1.845875385465992E-002 -1.928448073757803E-006 1.191583051138782E-005
- -1.928468151637085E-006 1.845875385465305E-002 -1.191582216370535E-005
- -1.191582250858363E-005 1.191583016664868E-005 5.245728184901667E-002
+ 1.845874985071014E-002 -1.928454425712370E-006 1.191583228741654E-005
+ -1.928462489996389E-006 1.845874985070328E-002 -1.191582928436990E-005
+ -1.191582962924869E-005 1.191583194267699E-005 5.245728403443419E-002
################################################################
# coupling between 5 5
# direction of atom 5 theta/phi: 0.00 0.00
# direction of atom 5 theta/phi: 0.00 0.00
# Jij is -0.811E-02
-# Dij is 0.323E-26 0.360E-27 0.620E-19
-# Sij is 0.326E-10 0.440E-15 0.703E-17
+# Dij is 0.646E-26 -0.399E-27 0.239E-18
+# Sij is 0.266E-10 0.440E-15 0.727E-17
# gen. Jij matrix is
- -1.035481080543223E-002 7.090264655874040E-018 4.401288370158253E-016
- 6.966218226159839E-018 -1.035481080625155E-002 3.260204688581094E-011
- 4.401288370165456E-016 3.260204688581094E-011 -3.634730706817512E-003
+ -1.035481099563790E-002 7.507863035725313E-018 4.400502995466419E-016
+ 7.030549781468110E-018 -1.035481099540603E-002 2.659592285695040E-011
+ 4.400502995458438E-016 2.659592285695039E-011 -3.634730529245714E-003
################################################################
#
################################################################
@@ -286,12 +286,12 @@
# direction of atom 1 theta/phi: 1.57 0.00
# direction of atom 1 theta/phi: 1.57 0.00
# Jij is 0.434E-01
-# Dij is 0.305E-18 0.000E+00 -0.107E-18
+# Dij is -0.479E-18 -0.867E-18 0.301E-17
# Sij is 0.742E-14 0.733E-02 -0.286E-13
# gen. Jij matrix is
- 4.543433196824009E-002 -2.858333284560460E-014 7.327544856277360E-003
- -2.858311930254503E-014 3.809109600472989E-002 7.420337958179262E-015
- 7.327544856277360E-003 7.419727141612225E-015 4.679338541863602E-002
+ 4.543433105350195E-002 -2.858239504925362E-014 7.327545055754194E-003
+ -2.858841879921170E-014 3.809109562107842E-002 7.417257493070583E-015
+ 7.327545055754192E-003 7.418215652049365E-015 4.679338478255728E-002
################################################################
# coupling between 1 2
# direction of atom 1 theta/phi: 1.57 0.00
@@ -300,9 +300,9 @@
# Dij is -0.175E-04 -0.619E-03 -0.131E-03
# Sij is 0.240E-04 -0.193E-01 -0.561E-04
# gen. Jij matrix is
- 1.637533767769212E-003 -1.866327963918345E-004 -1.864103707464526E-002
- 7.443613197676577E-005 -2.207755571441720E-002 6.523513933088034E-006
- -1.987909525354555E-002 4.150963299969193E-005 -1.246237038198347E-002
+ 1.637533700882912E-003 -1.866327726366309E-004 -1.864103702239348E-002
+ 7.443613315153296E-005 -2.207755568258934E-002 6.523549622325437E-006
+ -1.987909517452620E-002 4.150962121288847E-005 -1.246237034073013E-002
################################################################
# coupling between 1 3
# direction of atom 1 theta/phi: 1.57 0.00
@@ -311,9 +311,9 @@
# Dij is 0.352E-12 -0.570E-03 0.889E-13
# Sij is -0.637E-14 -0.193E-01 -0.486E-13
# gen. Jij matrix is
- 1.640704268163321E-003 4.023732004523160E-014 -1.868612140532091E-002
- -1.375005954401358E-013 -2.211580531636384E-002 3.455694415125237E-013
- -1.982644756028759E-002 -3.583139958834227E-013 -1.247205379516651E-002
+ 1.640704155049845E-003 4.023773896314202E-014 -1.868612138732480E-002
+ -1.375014314769921E-013 -2.211580531201573E-002 3.455666794950257E-013
+ -1.982644753120299E-002 -3.583117623527844E-013 -1.247205375101134E-002
################################################################
# coupling between 1 4
# direction of atom 1 theta/phi: 1.57 0.00
@@ -322,9 +322,9 @@
# Dij is -0.374E-12 -0.651E-03 -0.150E-12
# Sij is -0.166E-13 -0.193E-01 -0.690E-13
# gen. Jij matrix is
- 1.700978079429769E-003 -2.187106937673222E-013 -1.860337492629940E-002
- 8.062698093756718E-014 -2.204213878893472E-002 -3.904038333152135E-013
- -1.990625231537811E-002 3.571810040029317E-013 -1.244859134962982E-002
+ 1.700978007012757E-003 -2.187112713866218E-013 -1.860337490011596E-002
+ 8.062563564644452E-014 -2.204213873433454E-002 -3.904063670300424E-013
+ -1.990625222678402E-002 3.571849343414396E-013 -1.244859131057044E-002
################################################################
# coupling between 1 5
# direction of atom 1 theta/phi: 1.57 0.00
@@ -333,9 +333,9 @@
# Dij is 0.175E-04 -0.619E-03 0.131E-03
# Sij is -0.240E-04 -0.193E-01 0.561E-04
# gen. Jij matrix is
- 1.637533768549488E-003 1.866327965269609E-004 -1.864103707368598E-002
- -7.443613161770915E-005 -2.207755571440411E-002 -6.523514054981062E-006
- -1.987909525477911E-002 -4.150963304705937E-005 -1.246237038180267E-002
+ 1.637533701663183E-003 1.866327727717560E-004 -1.864103702143419E-002
+ -7.443613279247651E-005 -2.207755568257627E-002 -6.523549744217548E-006
+ -1.987909517575976E-002 -4.150962126025493E-005 -1.246237034054932E-002
################################################################
# coupling between 2 1
# direction of atom 2 theta/phi: 1.57 0.00
@@ -344,20 +344,20 @@
# Dij is 0.175E-04 0.619E-03 0.131E-03
# Sij is 0.240E-04 -0.193E-01 -0.561E-04
# gen. Jij matrix is
- 1.637533767769209E-003 7.443613197676632E-005 -1.987909525354555E-002
- -1.866327963918350E-004 -2.207755571441720E-002 4.150963299969217E-005
- -1.864103707464527E-002 6.523513933088285E-006 -1.246237038198347E-002
+ 1.637533700882911E-003 7.443613315153040E-005 -1.987909517452620E-002
+ -1.866327726366306E-004 -2.207755568258934E-002 4.150962121288826E-005
+ -1.864103702239348E-002 6.523549622325095E-006 -1.246237034073013E-002
################################################################
# coupling between 2 2
# direction of atom 2 theta/phi: 1.57 0.00
# direction of atom 2 theta/phi: 1.57 0.00
# Jij is 0.592E-01
-# Dij is 0.285E-18 0.867E-18 -0.504E-17
+# Dij is 0.268E-18 0.000E+00 -0.894E-18
# Sij is 0.606E-04 -0.521E-02 -0.148E-03
# gen. Jij matrix is
- 5.469905816795004E-002 -1.480071284300719E-004 -5.206035776130361E-003
- -1.480071284300618E-004 5.481338702478020E-002 6.062074145036002E-005
- -5.206035776130359E-003 6.062074145035945E-005 6.809301163220118E-002
+ 5.469905716487885E-002 -1.480072309010737E-004 -5.206035279855769E-003
+ -1.480072309010719E-004 5.481338653360995E-002 6.062071694179986E-005
+ -5.206035279855769E-003 6.062071694179932E-005 6.809301066773310E-002
################################################################
# coupling between 2 3
# direction of atom 2 theta/phi: 1.57 0.00
@@ -366,9 +366,9 @@
# Dij is 0.119E-04 0.892E-05 0.155E-03
# Sij is -0.104E-04 -0.135E-01 0.250E-04
# gen. Jij matrix is
- -4.812968577927131E-005 1.802066641887944E-004 -1.346321977580482E-002
- -1.301897832341500E-004 -2.082502151382983E-002 1.561792477016342E-006
- -1.344538565955788E-002 -2.232853902216657E-005 -1.375227187909397E-002
+ -4.812977215558302E-005 1.802066818317649E-004 -1.346321975843188E-002
+ -1.301897596317536E-004 -2.082502148822341E-002 1.561777342903773E-006
+ -1.344538563924437E-002 -2.232852485593076E-005 -1.375227184734846E-002
################################################################
# coupling between 2 4
# direction of atom 2 theta/phi: 1.57 0.00
@@ -377,9 +377,9 @@
# Dij is 0.150E-04 -0.148E-04 0.108E-03
# Sij is -0.482E-05 -0.135E-01 0.849E-05
# gen. Jij matrix is
- -4.474021459871871E-005 1.166756975817587E-004 -1.344705438492508E-002
- -9.969049874889107E-005 -2.079672670663097E-002 1.015914603389008E-005
- -1.347661135473477E-002 -1.980858502148677E-005 -1.376194326924876E-002
+ -4.474024657104281E-005 1.166757183790980E-004 -1.344705436782985E-002
+ -9.969048184479615E-005 -2.079672669575009E-002 1.015915097167922E-005
+ -1.347661133654507E-002 -1.980858782487068E-005 -1.376194321938609E-002
################################################################
# coupling between 2 5
# direction of atom 2 theta/phi: 1.57 0.00
@@ -388,9 +388,9 @@
# Dij is 0.524E-05 0.206E-12 -0.165E-04
# Sij is -0.214E-13 -0.414E-01 -0.139E-14
# gen. Jij matrix is
- 1.834876741170445E-002 -1.647025311130366E-005 -4.142630375973899E-002
- 1.647025310852990E-005 -5.819759431413315E-002 5.243314247065908E-006
- -4.142630375932662E-002 -5.243314289805260E-006 -4.017256539989145E-002
+ 1.834876713203716E-002 -1.647025989308148E-005 -4.142630358818648E-002
+ 1.647025989030399E-005 -5.819759417306054E-002 5.243335349377234E-006
+ -4.142630358777410E-002 -5.243335392116122E-006 -4.017256529437017E-002
################################################################
# coupling between 3 1
# direction of atom 3 theta/phi: 1.57 0.00
@@ -399,9 +399,9 @@
# Dij is -0.352E-12 0.570E-03 -0.889E-13
# Sij is -0.637E-14 -0.193E-01 -0.486E-13
# gen. Jij matrix is
- 1.640704268163323E-003 -1.375003103601172E-013 -1.982644756028759E-002
- 4.023700750178931E-014 -2.211580531636384E-002 -3.583146891769255E-013
- -1.868612140532091E-002 3.455695328686225E-013 -1.247205379516651E-002
+ 1.640704155049848E-003 -1.375033713759002E-013 -1.982644753120299E-002
+ 4.023729522445667E-014 -2.211580531201573E-002 -3.583127470417937E-013
+ -1.868612138732479E-002 3.455663349129645E-013 -1.247205375101134E-002
################################################################
# coupling between 3 2
# direction of atom 3 theta/phi: 1.57 0.00
@@ -410,20 +410,20 @@
# Dij is -0.119E-04 -0.892E-05 -0.155E-03
# Sij is -0.104E-04 -0.135E-01 0.250E-04
# gen. Jij matrix is
- -4.812968577927110E-005 -1.301897832341489E-004 -1.344538565955788E-002
- 1.802066641887928E-004 -2.082502151382982E-002 -2.232853902216714E-005
- -1.346321977580482E-002 1.561792477016490E-006 -1.375227187909398E-002
+ -4.812977215558497E-005 -1.301897596317551E-004 -1.344538563924437E-002
+ 1.802066818317646E-004 -2.082502148822341E-002 -2.232852485593196E-005
+ -1.346321975843188E-002 1.561777342905055E-006 -1.375227184734846E-002
################################################################
# coupling between 3 3
# direction of atom 3 theta/phi: 1.57 0.00
# direction of atom 3 theta/phi: 1.57 0.00
# Jij is 0.592E-01
-# Dij is 0.812E-18 0.347E-17 -0.209E-20
+# Dij is -0.387E-18 0.434E-18 -0.198E-17
# Sij is -0.175E-12 -0.521E-02 -0.129E-12
# gen. Jij matrix is
- 5.485220393297230E-002 -1.287769462885434E-013 -5.210946634410294E-003
- -1.287769421165817E-013 5.475017696034728E-002 -1.752759761402678E-013
- -5.210946634410287E-003 -1.752776007810265E-013 6.808106512209913E-002
+ 5.485220286830281E-002 -1.287952535669142E-013 -5.210946110015503E-003
+ -1.287912851509126E-013 5.475017645621207E-002 -1.752924250420066E-013
+ -5.210946110015502E-003 -1.752916507293973E-013 6.808106421057020E-002
################################################################
# coupling between 3 4
# direction of atom 3 theta/phi: 1.57 0.00
@@ -432,9 +432,9 @@
# Dij is 0.280E-12 -0.108E-04 -0.335E-12
# Sij is -0.102E-13 -0.415E-01 -0.330E-14
# gen. Jij matrix is
- 1.837564833426961E-002 -3.380100752255307E-013 -4.143939184984909E-002
- 3.314003247062970E-013 -5.818628554448750E-002 2.694565965470488E-013
- -4.146099992219339E-002 -2.898452570223063E-013 -4.016606601337833E-002
+ 1.837564803774723E-002 -3.380032082645419E-013 -4.143939168540775E-002
+ 3.314057094614750E-013 -5.818628542277793E-002 2.694474219790501E-013
+ -4.146099978226010E-002 -2.898341737399345E-013 -4.016606589666799E-002
################################################################
# coupling between 3 5
# direction of atom 3 theta/phi: 1.57 0.00
@@ -443,9 +443,9 @@
# Dij is 0.119E-04 -0.892E-05 0.155E-03
# Sij is 0.104E-04 -0.135E-01 -0.250E-04
# gen. Jij matrix is
- -4.812968584050098E-005 1.301897827616775E-004 -1.344538565890543E-002
- -1.802066637667276E-004 -2.082502151392322E-002 2.232853912866821E-005
- -1.346321977566171E-002 -1.561792659157905E-006 -1.375227187923709E-002
+ -4.812977221680921E-005 1.301897591592812E-004 -1.344538563859193E-002
+ -1.802066814096973E-004 -2.082502148831682E-002 2.232852496243343E-005
+ -1.346321975828878E-002 -1.561777525045187E-006 -1.375227184749158E-002
################################################################
# coupling between 4 1
# direction of atom 4 theta/phi: 1.57 0.00
@@ -454,9 +454,9 @@
# Dij is 0.374E-12 0.651E-03 0.150E-12
# Sij is -0.166E-13 -0.193E-01 -0.690E-13
# gen. Jij matrix is
- 1.700978079429771E-003 8.062733992842491E-014 -1.990625231537811E-002
- -2.187103236158524E-013 -2.204213878893472E-002 3.571810323545302E-013
- -1.860337492629940E-002 -3.904034462006234E-013 -1.244859134962983E-002
+ 1.700978007012757E-003 8.062690052151790E-014 -1.990625222678403E-002
+ -2.187104616486189E-013 -2.204213873433454E-002 3.571844790492648E-013
+ -1.860337490011596E-002 -3.904066495732973E-013 -1.244859131057044E-002
################################################################
# coupling between 4 2
# direction of atom 4 theta/phi: 1.57 0.00
@@ -465,9 +465,9 @@
# Dij is -0.150E-04 0.148E-04 -0.108E-03
# Sij is -0.482E-05 -0.135E-01 0.849E-05
# gen. Jij matrix is
- -4.474021459871394E-005 -9.969049874888941E-005 -1.347661135473477E-002
- 1.166756975817570E-004 -2.079672670663098E-002 -1.980858502148686E-005
- -1.344705438492509E-002 1.015914603388976E-005 -1.376194326924876E-002
+ -4.474024657104649E-005 -9.969048184479618E-005 -1.347661133654507E-002
+ 1.166757183790994E-004 -2.079672669575009E-002 -1.980858782487124E-005
+ -1.344705436782985E-002 1.015915097168003E-005 -1.376194321938609E-002
################################################################
# coupling between 4 3
# direction of atom 4 theta/phi: 1.57 0.00
@@ -476,20 +476,20 @@
# Dij is -0.280E-12 0.108E-04 0.335E-12
# Sij is -0.102E-13 -0.415E-01 -0.330E-14
# gen. Jij matrix is
- 1.837564833426961E-002 3.314040348569267E-013 -4.146099992219338E-002
- -3.380136240896584E-013 -5.818628554448749E-002 -2.898444510564604E-013
- -4.143939184984909E-002 2.694559115043891E-013 -4.016606601337833E-002
+ 1.837564803774723E-002 3.314037867742200E-013 -4.146099978226010E-002
+ -3.380015521117444E-013 -5.818628542277793E-002 -2.898347491374255E-013
+ -4.143939168540775E-002 2.694457573079677E-013 -4.016606589666799E-002
################################################################
# coupling between 4 4
# direction of atom 4 theta/phi: 1.57 0.00
# direction of atom 4 theta/phi: 1.57 0.00
# Jij is 0.592E-01
-# Dij is -0.246E-18 0.217E-17 -0.190E-17
+# Dij is 0.131E-17 0.000E+00 -0.353E-17
# Sij is 0.138E-12 -0.513E-02 0.438E-13
# gen. Jij matrix is
- 5.467066497581675E-002 4.379145970345027E-014 -5.127712697029275E-003
- 4.379526259845975E-014 5.484106583474567E-002 1.382794357023456E-013
- -5.127712697029271E-003 1.382799286253260E-013 6.806509841030832E-002
+ 5.467066398754171E-002 4.380377901377106E-014 -5.127712219485624E-003
+ 4.381084718843564E-014 5.484106537485711E-002 1.382795190103444E-013
+ -5.127712219485624E-003 1.382768922819692E-013 6.806509745708120E-002
################################################################
# coupling between 4 5
# direction of atom 4 theta/phi: 1.57 0.00
@@ -498,9 +498,9 @@
# Dij is 0.150E-04 0.148E-04 0.108E-03
# Sij is 0.482E-05 -0.135E-01 -0.849E-05
# gen. Jij matrix is
- -4.474021492355458E-005 9.969049924347562E-005 -1.347661135405578E-002
- -1.166756981289040E-004 -2.079672670670238E-002 1.980858496332896E-005
- -1.344705438490621E-002 -1.015914589655353E-005 -1.376194326932378E-002
+ -4.474024689588236E-005 9.969048233937888E-005 -1.347661133586608E-002
+ -1.166757189262494E-004 -2.079672669582150E-002 1.980858776671795E-005
+ -1.344705436781098E-002 -1.015915083434341E-005 -1.376194321946111E-002
################################################################
# coupling between 5 1
# direction of atom 5 theta/phi: 1.57 0.00
@@ -509,9 +509,9 @@
# Dij is -0.175E-04 0.619E-03 -0.131E-03
# Sij is -0.240E-04 -0.193E-01 0.561E-04
# gen. Jij matrix is
- 1.637533768549485E-003 -7.443613161771022E-005 -1.987909525477911E-002
- 1.866327965269621E-004 -2.207755571440411E-002 -4.150963304705971E-005
- -1.864103707368597E-002 -6.523514054980790E-006 -1.246237038180267E-002
+ 1.637533701663187E-003 -7.443613279247734E-005 -1.987909517575976E-002
+ 1.866327727717555E-004 -2.207755568257627E-002 -4.150962126025532E-005
+ -1.864103702143419E-002 -6.523549744217573E-006 -1.246237034054933E-002
################################################################
# coupling between 5 2
# direction of atom 5 theta/phi: 1.57 0.00
@@ -520,9 +520,9 @@
# Dij is -0.524E-05 -0.206E-12 0.165E-04
# Sij is -0.214E-13 -0.414E-01 -0.139E-14
# gen. Jij matrix is
- 1.834876741170444E-002 1.647025310853062E-005 -4.142630375932661E-002
- -1.647025311130344E-005 -5.819759431413315E-002 -5.243314289805096E-006
- -4.142630375973901E-002 5.243314247064539E-006 -4.017256539989145E-002
+ 1.834876713203716E-002 1.647025989030401E-005 -4.142630358777410E-002
+ -1.647025989307935E-005 -5.819759417306054E-002 -5.243335392114816E-006
+ -4.142630358818648E-002 5.243335349376206E-006 -4.017256529437017E-002
################################################################
# coupling between 5 3
# direction of atom 5 theta/phi: 1.57 0.00
@@ -531,9 +531,9 @@
# Dij is -0.119E-04 0.892E-05 -0.155E-03
# Sij is 0.104E-04 -0.135E-01 -0.250E-04
# gen. Jij matrix is
- -4.812968584049838E-005 -1.802066637667257E-004 -1.346321977566171E-002
- 1.301897827616761E-004 -2.082502151392322E-002 -1.561792659157100E-006
- -1.344538565890543E-002 2.232853912866797E-005 -1.375227187923709E-002
+ -4.812977221681138E-005 -1.802066814096989E-004 -1.346321975828878E-002
+ 1.301897591592813E-004 -2.082502148831682E-002 -1.561777525045617E-006
+ -1.344538563859194E-002 2.232852496243384E-005 -1.375227184749158E-002
################################################################
# coupling between 5 4
# direction of atom 5 theta/phi: 1.57 0.00
@@ -542,20 +542,20 @@
# Dij is -0.150E-04 -0.148E-04 -0.108E-03
# Sij is 0.482E-05 -0.135E-01 -0.849E-05
# gen. Jij matrix is
- -4.474021492355197E-005 -1.166756981289034E-004 -1.344705438490621E-002
- 9.969049924347439E-005 -2.079672670670238E-002 -1.015914589655331E-005
- -1.347661135405578E-002 1.980858496332891E-005 -1.376194326932378E-002
+ -4.474024689588539E-005 -1.166757189262512E-004 -1.344705436781098E-002
+ 9.969048233937820E-005 -2.079672669582150E-002 -1.015915083434424E-005
+ -1.347661133586608E-002 1.980858776671863E-005 -1.376194321946111E-002
################################################################
# coupling between 5 5
# direction of atom 5 theta/phi: 1.57 0.00
# direction of atom 5 theta/phi: 1.57 0.00
# Jij is 0.592E-01
-# Dij is -0.237E-18 0.260E-17 -0.194E-17
+# Dij is -0.749E-18 0.260E-17 -0.123E-17
# Sij is -0.606E-04 -0.521E-02 0.148E-03
# gen. Jij matrix is
- 5.469905816746235E-002 1.480071282642927E-004 -5.206035776208446E-003
- 1.480071282642966E-004 5.481338702461938E-002 -6.062074157887174E-005
- -5.206035776208441E-003 -6.062074157887127E-005 6.809301163157332E-002
+ 5.469905716439117E-002 1.480072307352998E-004 -5.206035279933826E-003
+ 1.480072307353023E-004 5.481338653344912E-002 -6.062071707032425E-005
+ -5.206035279933821E-003 -6.062071707032275E-005 6.809301066710524E-002
################################################################
#
################################################################
@@ -565,12 +565,12 @@
# direction of atom 1 theta/phi: 1.57 1.57
# direction of atom 1 theta/phi: 1.57 1.57
# Jij is 0.434E-01
-# Dij is 0.477E-17 -0.142E-17 -0.218E-17
-# Sij is 0.733E-02 -0.741E-14 0.284E-13
+# Dij is -0.130E-17 -0.108E-17 -0.275E-17
+# Sij is 0.733E-02 -0.742E-14 0.284E-13
# gen. Jij matrix is
- 3.809109580908565E-002 2.840472428290881E-014 -7.410795068455512E-015
- 2.840907921401130E-014 4.543433143386496E-002 7.327544806983036E-003
- -7.413625838366598E-015 7.327544806983026E-003 4.679338525277366E-002
+ 3.809109542543442E-002 2.840224046219350E-014 -7.415499837579561E-015
+ 2.840774844279763E-014 4.543433051912668E-002 7.327545006460717E-003
+ -7.417655549666655E-015 7.327545006460720E-003 4.679338461669544E-002
################################################################
# coupling between 1 2
# direction of atom 1 theta/phi: 1.57 1.57
@@ -579,9 +579,9 @@
# Dij is 0.570E-03 0.352E-12 0.889E-13
# Sij is -0.193E-01 0.636E-14 0.486E-13
# gen. Jij matrix is
- -2.211580532436777E-002 1.375491215423204E-013 -3.455644580154932E-013
- -4.026355666664838E-014 1.640704304561503E-003 -1.868612141952014E-002
- 3.582882837997470E-013 -1.982644754382378E-002 -1.247205378422672E-002
+ -2.211580532001962E-002 1.375481351697989E-013 -3.455673538424969E-013
+ -4.025876133879131E-014 1.640704191448600E-003 -1.868612140152412E-002
+ 3.582927466297763E-013 -1.982644751473886E-002 -1.247205374007148E-002
################################################################
# coupling between 1 3
# direction of atom 1 theta/phi: 1.57 1.57
@@ -590,9 +590,9 @@
# Dij is 0.619E-03 0.175E-04 0.131E-03
# Sij is -0.193E-01 0.240E-04 -0.561E-04
# gen. Jij matrix is
- -2.207755572343053E-002 7.443613091279435E-005 6.523513205872090E-006
- -1.866327953947900E-004 1.637533804352551E-003 -1.864103708843302E-002
- 4.150963355885218E-005 -1.987909523947093E-002 -1.246237037059230E-002
+ -2.207755569160264E-002 7.443613208755500E-005 6.523548895103907E-006
+ -1.866327716395905E-004 1.637533737466745E-003 -1.864103703618142E-002
+ 4.150962177205216E-005 -1.987909516045144E-002 -1.246237032933890E-002
################################################################
# coupling between 1 4
# direction of atom 1 theta/phi: 1.57 1.57
@@ -601,9 +601,9 @@
# Dij is 0.619E-03 -0.175E-04 -0.131E-03
# Sij is -0.193E-01 -0.240E-04 0.561E-04
# gen. Jij matrix is
- -2.207755572344407E-002 -7.443613127195952E-005 -6.523513084115518E-006
- 1.866327952597522E-004 1.637533803572220E-003 -1.864103708939213E-002
- -4.150963351146461E-005 -1.987909523824465E-002 -1.246237037077555E-002
+ -2.207755569161603E-002 -7.443613244672582E-005 -6.523548773354915E-006
+ 1.866327715045615E-004 1.637533736686482E-003 -1.864103703714037E-002
+ -4.150962172465841E-005 -1.987909515922490E-002 -1.246237032952204E-002
################################################################
# coupling between 1 5
# direction of atom 1 theta/phi: 1.57 1.57
@@ -612,9 +612,9 @@
# Dij is 0.651E-03 -0.374E-12 -0.150E-12
# Sij is -0.193E-01 0.166E-13 0.691E-13
# gen. Jij matrix is
- -2.204213879871263E-002 -8.058205719207454E-014 3.903923373073809E-013
- 2.186894617079011E-013 1.700978114285673E-003 -1.860337494093409E-002
- -3.571850693295339E-013 -1.990625230081982E-002 -1.244859133832090E-002
+ -2.204213874411242E-002 -8.058177070131521E-014 3.903969323091308E-013
+ 2.186858312962212E-013 1.700978041869216E-003 -1.860337491475077E-002
+ -3.571846653782343E-013 -1.990625221222547E-002 -1.244859129926144E-002
################################################################
# coupling between 2 1
# direction of atom 2 theta/phi: 1.57 1.57
@@ -623,20 +623,20 @@
# Dij is -0.570E-03 -0.352E-12 -0.889E-13
# Sij is -0.193E-01 0.636E-14 0.486E-13
# gen. Jij matrix is
- -2.211580532436777E-002 -4.026434565554283E-014 3.582884274154274E-013
- 1.375489885993980E-013 1.640704304561506E-003 -1.982644754382378E-002
- -3.455650008044804E-013 -1.868612141952013E-002 -1.247205378422672E-002
+ -2.211580532001962E-002 -4.025829701570675E-014 3.582927796458745E-013
+ 1.375472492497833E-013 1.640704191448599E-003 -1.982644751473887E-002
+ -3.455688381666180E-013 -1.868612140152412E-002 -1.247205374007147E-002
################################################################
# coupling between 2 2
# direction of atom 2 theta/phi: 1.57 1.57
# direction of atom 2 theta/phi: 1.57 1.57
# Jij is 0.592E-01
-# Dij is -0.217E-17 -0.125E-17 -0.975E-18
+# Dij is 0.434E-18 -0.179E-19 -0.127E-18
# Sij is -0.521E-02 0.175E-12 0.129E-12
# gen. Jij matrix is
- 5.475017665379169E-002 1.286693677948262E-013 1.752570265228958E-013
- 1.286713177158391E-013 5.485220334151831E-002 -5.210946700235153E-003
- 1.752545353412314E-013 -5.210946700235149E-003 6.808106484736746E-002
+ 5.475017614965735E-002 1.286832683588306E-013 1.752679540681233E-013
+ 1.286835230640678E-013 5.485220227684329E-002 -5.210946175844068E-003
+ 1.752679182454055E-013 -5.210946175844069E-003 6.808106393584015E-002
################################################################
# coupling between 2 3
# direction of atom 2 theta/phi: 1.57 1.57
@@ -645,9 +645,9 @@
# Dij is 0.892E-05 0.119E-04 0.155E-03
# Sij is -0.135E-01 -0.104E-04 0.250E-04
# gen. Jij matrix is
- -2.082502152940448E-002 1.802066631037450E-004 -2.232853951300245E-005
- -1.301897832723594E-004 -4.812965784539301E-005 -1.344538568738432E-002
- 1.561793145030489E-006 -1.346321980409402E-002 -1.375227186630157E-002
+ -2.082502150379842E-002 1.802066807467042E-004 -2.232852534676971E-005
+ -1.301897596699811E-004 -4.812974422116673E-005 -1.344538566707128E-002
+ 1.561778010926033E-006 -1.346321978672151E-002 -1.375227183455605E-002
################################################################
# coupling between 2 4
# direction of atom 2 theta/phi: 1.57 1.57
@@ -656,9 +656,9 @@
# Dij is 0.892E-05 -0.119E-04 -0.155E-03
# Sij is -0.135E-01 0.104E-04 -0.250E-04
# gen. Jij matrix is
- -2.082502152931162E-002 -1.802066635259151E-004 2.232853940646255E-005
- 1.301897837447888E-004 -4.812965778460527E-005 -1.344538568803621E-002
- -1.561792962862123E-006 -1.346321980423671E-002 -1.375227186616122E-002
+ -2.082502150370543E-002 -1.802066811688729E-004 2.232852524022385E-005
+ 1.301897601424109E-004 -4.812974416028943E-005 -1.344538566772310E-002
+ -1.561777828756052E-006 -1.346321978686415E-002 -1.375227183441556E-002
################################################################
# coupling between 2 5
# direction of atom 2 theta/phi: 1.57 1.57
@@ -667,9 +667,9 @@
# Dij is 0.108E-04 0.280E-12 -0.335E-12
# Sij is -0.415E-01 0.102E-13 0.334E-14
# gen. Jij matrix is
- -5.818628552383758E-002 -3.313503838689605E-013 -2.694605985913376E-013
- 3.380366708218478E-013 1.837564830708590E-002 -4.143939186023873E-002
- 2.898122412509965E-013 -4.146099993101409E-002 -4.016606596790738E-002
+ -5.818628540212935E-002 -3.313564866819007E-013 -2.694484087003190E-013
+ 3.380340510260567E-013 1.837564801056322E-002 -4.143939169579852E-002
+ 2.898147753672371E-013 -4.146099979108190E-002 -4.016606585119775E-002
################################################################
# coupling between 3 1
# direction of atom 3 theta/phi: 1.57 1.57
@@ -678,9 +678,9 @@
# Dij is -0.619E-03 -0.175E-04 -0.131E-03
# Sij is -0.193E-01 0.240E-04 -0.561E-04
# gen. Jij matrix is
- -2.207755572343052E-002 -1.866327953947904E-004 4.150963355885203E-005
- 7.443613091279321E-005 1.637533804352553E-003 -1.987909523947093E-002
- 6.523513205872401E-006 -1.864103708843301E-002 -1.246237037059230E-002
+ -2.207755569160264E-002 -1.866327716395893E-004 4.150962177205182E-005
+ 7.443613208755242E-005 1.637533737466744E-003 -1.987909516045144E-002
+ 6.523548895103144E-006 -1.864103703618142E-002 -1.246237032933890E-002
################################################################
# coupling between 3 2
# direction of atom 3 theta/phi: 1.57 1.57
@@ -689,20 +689,20 @@
# Dij is -0.892E-05 -0.119E-04 -0.155E-03
# Sij is -0.135E-01 -0.104E-04 0.250E-04
# gen. Jij matrix is
- -2.082502152940448E-002 -1.301897832723578E-004 1.561793145031060E-006
- 1.802066631037451E-004 -4.812965784539301E-005 -1.346321980409402E-002
- -2.232853951300255E-005 -1.344538568738432E-002 -1.375227186630157E-002
+ -2.082502150379843E-002 -1.301897596699803E-004 1.561778010925092E-006
+ 1.802066807467046E-004 -4.812974422116435E-005 -1.346321978672152E-002
+ -2.232852534676954E-005 -1.344538566707127E-002 -1.375227183455605E-002
################################################################
# coupling between 3 3
# direction of atom 3 theta/phi: 1.57 1.57
# direction of atom 3 theta/phi: 1.57 1.57
# Jij is 0.592E-01
-# Dij is -0.434E-18 0.407E-18 -0.154E-17
+# Dij is -0.304E-17 -0.776E-18 0.159E-17
# Sij is -0.521E-02 0.606E-04 -0.148E-03
# gen. Jij matrix is
- 5.481338671667978E-002 -1.480071242198568E-004 6.062074223070151E-005
- -1.480071242198537E-004 5.469905757749600E-002 -5.206035841290805E-003
- 6.062074223070232E-005 -5.206035841290804E-003 6.809301135685933E-002
+ 5.481338622550977E-002 -1.480072266907880E-004 6.062071772216000E-005
+ -1.480072266907912E-004 5.469905657442178E-002 -5.206035345018634E-003
+ 6.062071772215845E-005 -5.206035345018628E-003 6.809301039239221E-002
################################################################
# coupling between 3 4
# direction of atom 3 theta/phi: 1.57 1.57
@@ -711,9 +711,9 @@
# Dij is 0.208E-12 -0.524E-05 0.165E-04
# Sij is -0.414E-01 0.214E-13 0.139E-14
# gen. Jij matrix is
- -5.819759429342357E-002 1.647025225319906E-005 5.243314122745927E-006
- -1.647025225042298E-005 1.834876738441001E-002 -4.142630376885119E-002
- -5.243314080011560E-006 -4.142630376926686E-002 -4.017256535465887E-002
+ -5.819759415235159E-002 1.647025903496706E-005 5.243335225055641E-006
+ -1.647025903219597E-005 1.834876710474214E-002 -4.142630359729943E-002
+ -5.243335182322206E-006 -4.142630359771503E-002 -4.017256524913772E-002
################################################################
# coupling between 3 5
# direction of atom 3 theta/phi: 1.57 1.57
@@ -722,9 +722,9 @@
# Dij is 0.148E-04 -0.150E-04 -0.108E-03
# Sij is -0.135E-01 -0.482E-05 0.849E-05
# gen. Jij matrix is
- -2.079672672176608E-002 -9.969049956237931E-005 1.015914594359037E-005
- 1.166756973588296E-004 -4.474018748444044E-005 -1.344705441342501E-002
- -1.980858480561674E-005 -1.347661138254650E-002 -1.376194325655826E-002
+ -2.079672671088556E-002 -9.969048265829537E-005 1.015915088137964E-005
+ 1.166757181561558E-004 -4.474021945623588E-005 -1.344705439633023E-002
+ -1.980858760899319E-005 -1.347661136435727E-002 -1.376194320669558E-002
################################################################
# coupling between 4 1
# direction of atom 4 theta/phi: 1.57 1.57
@@ -733,9 +733,9 @@
# Dij is -0.619E-03 0.175E-04 0.131E-03
# Sij is -0.193E-01 -0.240E-04 0.561E-04
# gen. Jij matrix is
- -2.207755572344407E-002 1.866327952597527E-004 -4.150963351146492E-005
- -7.443613127195899E-005 1.637533803572219E-003 -1.987909523824464E-002
- -6.523513084116617E-006 -1.864103708939213E-002 -1.246237037077555E-002
+ -2.207755569161603E-002 1.866327715045609E-004 -4.150962172465788E-005
+ -7.443613244672617E-005 1.637533736686484E-003 -1.987909515922490E-002
+ -6.523548773353955E-006 -1.864103703714037E-002 -1.246237032952204E-002
################################################################
# coupling between 4 2
# direction of atom 4 theta/phi: 1.57 1.57
@@ -744,9 +744,9 @@
# Dij is -0.892E-05 0.119E-04 0.155E-03
# Sij is -0.135E-01 0.104E-04 -0.250E-04
# gen. Jij matrix is
- -2.082502152931162E-002 1.301897837447874E-004 -1.561792962861889E-006
- -1.802066635259156E-004 -4.812965778460353E-005 -1.346321980423671E-002
- 2.232853940646346E-005 -1.344538568803621E-002 -1.375227186616121E-002
+ -2.082502150370543E-002 1.301897601424105E-004 -1.561777828756618E-006
+ -1.802066811688733E-004 -4.812974416028466E-005 -1.346321978686415E-002
+ 2.232852524022457E-005 -1.344538566772309E-002 -1.375227183441556E-002
################################################################
# coupling between 4 3
# direction of atom 4 theta/phi: 1.57 1.57
@@ -755,20 +755,20 @@
# Dij is -0.208E-12 0.524E-05 -0.165E-04
# Sij is -0.414E-01 0.214E-13 0.139E-14
# gen. Jij matrix is
- -5.819759429342356E-002 -1.647025225042204E-005 -5.243314080013784E-006
- 1.647025225319570E-005 1.834876738441001E-002 -4.142630376926686E-002
- 5.243314122746517E-006 -4.142630376885120E-002 -4.017256535465887E-002
+ -5.819759415235160E-002 -1.647025903219479E-005 -5.243335182322394E-006
+ 1.647025903496956E-005 1.834876710474214E-002 -4.142630359771505E-002
+ 5.243335225055207E-006 -4.142630359729944E-002 -4.017256524913772E-002
################################################################
# coupling between 4 4
# direction of atom 4 theta/phi: 1.57 1.57
# direction of atom 4 theta/phi: 1.57 1.57
# Jij is 0.592E-01
-# Dij is 0.217E-17 -0.708E-18 0.309E-17
+# Dij is -0.130E-17 -0.861E-18 0.165E-17
# Sij is -0.521E-02 -0.606E-04 0.148E-03
# gen. Jij matrix is
- 5.481338671689040E-002 1.480071243866026E-004 -6.062074210206751E-005
- 1.480071243865964E-004 5.469905757809546E-002 -5.206035841200557E-003
- -6.062074210206892E-005 -5.206035841200561E-003 6.809301135754520E-002
+ 5.481338622571944E-002 1.480072268575268E-004 -6.062071759352913E-005
+ 1.480072268575235E-004 5.469905657501831E-002 -5.206035344928756E-003
+ -6.062071759353085E-005 -5.206035344928753E-003 6.809301039307690E-002
################################################################
# coupling between 4 5
# direction of atom 4 theta/phi: 1.57 1.57
@@ -777,9 +777,9 @@
# Dij is 0.148E-04 0.150E-04 0.108E-03
# Sij is -0.135E-01 0.482E-05 -0.849E-05
# gen. Jij matrix is
- -2.079672672169522E-002 9.969049906780835E-005 -1.015914608094402E-005
- -1.166756968118586E-004 -4.474018716013801E-005 -1.344705441344342E-002
- 1.980858486380736E-005 -1.347661138322492E-002 -1.376194325648602E-002
+ -2.079672671081455E-002 9.969048216371533E-005 -1.015915101873209E-005
+ -1.166757176091844E-004 -4.474021913184996E-005 -1.344705439634858E-002
+ 1.980858766718611E-005 -1.347661136503561E-002 -1.376194320662320E-002
################################################################
# coupling between 5 1
# direction of atom 5 theta/phi: 1.57 1.57
@@ -788,9 +788,9 @@
# Dij is -0.651E-03 0.374E-12 0.150E-12
# Sij is -0.193E-01 0.166E-13 0.691E-13
# gen. Jij matrix is
- -2.204213879871263E-002 2.186896270322079E-013 -3.571846189415845E-013
- -8.058159153474404E-014 1.700978114285673E-003 -1.990625230081983E-002
- 3.903926443442055E-013 -1.860337494093409E-002 -1.244859133832090E-002
+ -2.204213874411243E-002 2.186884191980449E-013 -3.571849526595132E-013
+ -8.058428534666121E-014 1.700978041869216E-003 -1.990625221222547E-002
+ 3.903959926176026E-013 -1.860337491475077E-002 -1.244859129926144E-002
################################################################
# coupling between 5 2
# direction of atom 5 theta/phi: 1.57 1.57
@@ -799,9 +799,9 @@
# Dij is -0.108E-04 -0.280E-12 0.335E-12
# Sij is -0.415E-01 0.102E-13 0.334E-14
# gen. Jij matrix is
- -5.818628552383758E-002 3.380334048437421E-013 2.898130832172558E-013
- -3.313501411762377E-013 1.837564830708589E-002 -4.146099993101409E-002
- -2.694603708979449E-013 -4.143939186023872E-002 -4.016606596790738E-002
+ -5.818628540212935E-002 3.380313964567957E-013 2.898148503209903E-013
+ -3.313591821518000E-013 1.837564801056322E-002 -4.146099979108191E-002
+ -2.694498215207493E-013 -4.143939169579850E-002 -4.016606585119775E-002
################################################################
# coupling between 5 3
# direction of atom 5 theta/phi: 1.57 1.57
@@ -810,9 +810,9 @@
# Dij is -0.148E-04 0.150E-04 0.108E-03
# Sij is -0.135E-01 -0.482E-05 0.849E-05
# gen. Jij matrix is
- -2.079672672176608E-002 1.166756973588294E-004 -1.980858480561769E-005
- -9.969049956237957E-005 -4.474018748443806E-005 -1.347661138254649E-002
- 1.015914594359056E-005 -1.344705441342501E-002 -1.376194325655826E-002
+ -2.079672671088556E-002 1.166757181561544E-004 -1.980858760899375E-005
+ -9.969048265829674E-005 -4.474021945623718E-005 -1.347661136435727E-002
+ 1.015915088138066E-005 -1.344705439633023E-002 -1.376194320669558E-002
################################################################
# coupling between 5 4
# direction of atom 5 theta/phi: 1.57 1.57
@@ -821,18 +821,18 @@
# Dij is -0.148E-04 -0.150E-04 -0.108E-03
# Sij is -0.135E-01 0.482E-05 -0.849E-05
# gen. Jij matrix is
- -2.079672672169522E-002 -1.166756968118585E-004 1.980858486380657E-005
- 9.969049906780766E-005 -4.474018716014105E-005 -1.347661138322492E-002
- -1.015914608094431E-005 -1.344705441344343E-002 -1.376194325648602E-002
+ -2.079672671081455E-002 -1.166757176091831E-004 1.980858766718619E-005
+ 9.969048216371645E-005 -4.474021913184931E-005 -1.347661136503561E-002
+ -1.015915101873203E-005 -1.344705439634858E-002 -1.376194320662320E-002
################################################################
# coupling between 5 5
# direction of atom 5 theta/phi: 1.57 1.57
# direction of atom 5 theta/phi: 1.57 1.57
# Jij is 0.592E-01
-# Dij is -0.304E-17 -0.141E-17 0.147E-18
+# Dij is 0.217E-17 0.703E-18 0.172E-18
# Sij is -0.513E-02 -0.138E-12 -0.439E-13
# gen. Jij matrix is
- 5.484106552561012E-002 -4.386999317624796E-014 -1.382720282944612E-013
- -4.387028739556782E-014 5.467066438702282E-002 -5.127712762537920E-003
- -1.382748443632464E-013 -5.127712762537914E-003 6.806509813579834E-002
+ 5.484106506572237E-002 -4.387878144210470E-014 -1.382693322883552E-013
+ -4.387912632927827E-014 5.467066339874231E-002 -5.127712284997911E-003
+ -1.382679265169541E-013 -5.127712284997915E-003 6.806509718257282E-002
################################################################
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/config.cfg b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/config.cfg
new file mode 120000
index 0000000000000000000000000000000000000000..b7e9b5df2e7ec827fb50971c5a73e3268148db05
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/config.cfg
@@ -0,0 +1 @@
+../config.cfg_tmatnew_Jij
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex.exe b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex.exe
new file mode 120000
index 0000000000000000000000000000000000000000..bc314d29a96590df520a3927d6dce2eacf22a0a2
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex.exe
@@ -0,0 +1 @@
+../../../../kkrflex.exe_hybrid
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_angle b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_angle
new file mode 120000
index 0000000000000000000000000000000000000000..de0972b4d77da6634edc74bfd352de2d610d0013
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_angle
@@ -0,0 +1 @@
+../host_in_host_Jijs/kkrflex_angle
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_atominfo b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_atominfo
new file mode 120000
index 0000000000000000000000000000000000000000..8ce02f9c6c3c45e9068e32776209a5b0e473adbd
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_atominfo
@@ -0,0 +1 @@
+../host_in_host_Jijs/kkrflex_atominfo
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_green b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_green
new file mode 120000
index 0000000000000000000000000000000000000000..5f2e6fffb90e9377cb677059a64ae12a25d1fcfc
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_green
@@ -0,0 +1 @@
+../host_in_host_Jijs/kkrflex_green
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_hoststructure.dat b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_hoststructure.dat
new file mode 120000
index 0000000000000000000000000000000000000000..3d3fb1e0bcbedc2feeff4c5c6f62d3ac8ffb7aee
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_hoststructure.dat
@@ -0,0 +1 @@
+../host_in_host_Jijs/kkrflex_hoststructure.dat
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_intercell_cmoms b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_intercell_cmoms
new file mode 120000
index 0000000000000000000000000000000000000000..3d4c24c40b173c9bb3f6943e31d910e2d7bcd9c7
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_intercell_cmoms
@@ -0,0 +1 @@
+../host_in_host_Jijs/kkrflex_intercell_cmoms
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_intercell_ref b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_intercell_ref
new file mode 120000
index 0000000000000000000000000000000000000000..248fdc59a5c4ab3f7dd80f01e44c99be04a30df0
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_intercell_ref
@@ -0,0 +1 @@
+../host_in_host_Jijs/kkrflex_intercell_ref
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_tmat b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_tmat
new file mode 120000
index 0000000000000000000000000000000000000000..7caecba67cab6c64ea68dd093c7be0930458a20d
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/kkrflex_tmat
@@ -0,0 +1 @@
+../host_in_host_Jijs/kkrflex_tmat
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/potential b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/potential
new file mode 120000
index 0000000000000000000000000000000000000000..d12b93649446ca0b1371edb160be6bf6af79f729
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/potential
@@ -0,0 +1 @@
+../host_in_host_tmatnew/potential
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/shapefun b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/shapefun
new file mode 120000
index 0000000000000000000000000000000000000000..74a18b166f16eafec82358dfab8746969edbee78
--- /dev/null
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/shapefun
@@ -0,0 +1 @@
+../host_in_host_tmatnew/shapefun
\ No newline at end of file
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_verify.py b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_verify.py
index 41204f2d14392191c63b888a68515dd95c1e18db..49a0bf78d28b852e39b25db9b85a64f4255d059b 100644
--- a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_verify.py
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_verify.py
@@ -95,8 +95,8 @@ def check_Jijs(path, refpath, sracomp=False):
d0= loadtxt('test_case_kkrflex_host_in_host/imp/'+refpath+'/out_Jijmatrix')
if not sracomp:
- assert mean(abs(d-d0)) < 10**-14
- assert std(abs(d-d0)) < 10**-14
+ assert mean(abs(d-d0)) < 1e-10
+ assert std(abs(d-d0)) < 1e-10
else:
- assert mean(abs(d-d0)) < 5*10**-8
- assert std(abs(d-d0)) < 5*10**-8
+ assert mean(abs(d-d0)) < 5e-8
+ assert std(abs(d-d0)) < 5e-8
diff --git a/tests/gitlab-ci/run_kkrhost.yml b/tests/gitlab-ci/run_kkrhost.yml
index cbbbafdcacd8069d89ddb67aa3aa71ed0ced8e1e..1c36572383805beeed4abb23b411a704c521c4ac 100644
--- a/tests/gitlab-ci/run_kkrhost.yml
+++ b/tests/gitlab-ci/run_kkrhost.yml
@@ -11,7 +11,7 @@ run_kkrhost:intel:serial_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_serial.py 1
+ - python3 ./run_serial.py 1
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -33,7 +33,7 @@ run_kkrhost:intel:serial_2:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_serial.py 2
+ - python3 ./run_serial.py 2
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -55,7 +55,7 @@ run_kkrhost:intel:serial_3:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_serial.py 3
+ - python3 ./run_serial.py 3
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -78,7 +78,7 @@ run_kkrhost:intel:parallel_2:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py 2
+ - python3 ./run_parallel.py 2
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -100,7 +100,7 @@ run_kkrhost:intel:MPIatom_7:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -7
+ - python3 ./run_parallel.py -7
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -122,7 +122,7 @@ run_kkrhost:intel:MPIenerg_8:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -8
+ - python3 ./run_parallel.py -8
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -155,7 +155,7 @@ run_kkrhost:intel:multi_node_9:
alias: c4
script:
- cd tests/KKRhost
- - ./run_multi_node.py
+ - python3 ./run_multi_node.py
# run this test here since it needs 25 mpi ranks
- ./tools/run_test_03_1_energ25.sh
artifacts:
@@ -180,7 +180,7 @@ run_kkrhost:intel:MPIatom_SOC_7_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1007
+ - python3 ./run_parallel.py -1007
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -202,7 +202,7 @@ run_kkrhost:intel:MPIenerg_SOC_8_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1008
+ - python3 ./run_parallel.py -1008
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -226,8 +226,8 @@ run_kkrhost:intel:Jijs_4:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_serial.py 4
- - ./run_parallel.py -4
+ - python3 ./run_serial.py 4
+ - python3 ./run_parallel.py -4
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -249,8 +249,8 @@ run_kkrhost:intel:kkrflex_5:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_serial.py 5
- - ./run_parallel.py -5
+ - python3 ./run_serial.py 5
+ - python3 ./run_parallel.py -5
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -272,8 +272,8 @@ run_kkrhost:intel:FERMIOUT_6:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_serial.py 6
- - ./run_parallel.py -6
+ - python3 ./run_serial.py 6
+ - python3 ./run_parallel.py -6
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -337,7 +337,7 @@ run_kkrhost:intel:qdos_12:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -12
+ - python3 ./run_parallel.py -12
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -369,7 +369,7 @@ run_kkrhost:intel:ASA_14:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -14
+ - python3 ./run_parallel.py -14
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -391,7 +391,7 @@ run_kkrhost:intel:CPA_15:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -15
+ - python3 ./run_parallel.py -15
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -413,7 +413,7 @@ run_kkrhost:intel:Dirac_16:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -16
+ - python3 ./run_parallel.py -16
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -435,7 +435,7 @@ run_kkrhost:intel:lambda_xc_17:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -17
+ - python3 ./run_parallel.py -17
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -456,7 +456,7 @@ run_kkrhost:intel:lambda_xc_17:
# stage: run_kkrhost_features
# script:
# - cd tests/KKRhost
-# - ./run_parallel.py -18
+# - python3 ./run_parallel.py -18
# artifacts:
# paths:
# - tests/KKRhost/test_run*
@@ -568,6 +568,44 @@ run_kkrhost:intel:DOS_23:
- develop-kkrhost
- GROUP3
+run_kkrhost:intel:BXCSCL_24:
+ stage: run_kkrhost_features
+ tags:
+ - docker-executor
+ script:
+ - cd tests/KKRhost/ && ./tools/run_test_24.sh
+ artifacts:
+ paths:
+ - tests/KKRhost/test_run*
+ - build/*dyn
+ expire_in: 1 day
+ only:
+ - schedules
+ - triggers
+ - web
+ - master
+ - develop
+ - develop-kkrhost
+
+run_kkrhost:intel:BCONSTR_25:
+ stage: run_kkrhost_features
+ tags:
+ - docker-executor
+ script:
+ - cd tests/KKRhost/ && ./tools/run_test_25.sh
+ artifacts:
+ paths:
+ - tests/KKRhost/test_run*
+ - build/*dyn
+ expire_in: 1 day
+ only:
+ - schedules
+ - triggers
+ - web
+ - master
+ - develop
+ - develop-kkrhost
+
## 2.4 integration with aiida ##
run_kkrhost:intel:aiida-kkr:
image: iffregistry.fz-juelich.de/docker-images/aiida-kkr:latest
@@ -629,7 +667,7 @@ run_kkrhost:intel:Au_bulk_SOC_1_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1001
+ - python3 ./run_parallel.py -1001
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -651,7 +689,7 @@ run_kkrhost:intel:Fe_slab_SOC_2_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1002
+ - python3 ./run_parallel.py -1002
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -673,7 +711,7 @@ run_kkrhost:intel:Si_LLY_SOC_3_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1003
+ - python3 ./run_parallel.py -1003
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -716,7 +754,7 @@ run_kkrhost:intel:Jijs_SOC_4_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1004
+ - python3 ./run_parallel.py -1004
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -738,7 +776,7 @@ run_kkrhost:intel:kkrflex_SOC_5_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1005
+ - python3 ./run_parallel.py -1005
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -760,7 +798,7 @@ run_kkrhost:intel:FERMIOUT_SOC_6_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1006
+ - python3 ./run_parallel.py -1006
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -782,7 +820,7 @@ run_kkrhost:intel:qdos_SOC_12_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1012
+ - python3 ./run_parallel.py -1012
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -804,7 +842,7 @@ run_kkrhost:intel:ASA_SOC_14_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1014
+ - python3 ./run_parallel.py -1014
artifacts:
paths:
- tests/KKRhost/test_run*
@@ -826,7 +864,7 @@ run_kkrhost:intel:CPA_SOC_15_1:
- docker-executor
script:
- cd tests/KKRhost
- - ./run_parallel.py -1015
+ - python3 ./run_parallel.py -1015
artifacts:
paths:
- tests/KKRhost/test_run*
diff --git a/tests/gitlab-ci/run_kkrimp.yml b/tests/gitlab-ci/run_kkrimp.yml
index a2957391ac5256e27185088bd766a9c52b85eb9a..0e2d0138044f8b5f7b4eaa978d04cdde223519e6 100644
--- a/tests/gitlab-ci/run_kkrimp.yml
+++ b/tests/gitlab-ci/run_kkrimp.yml
@@ -314,3 +314,23 @@ run_kkrimp_features:intel:tmatnew-Jij_nosratrick:
- develop
- develop-kkrimp
- GROUP3
+
+run_kkrimp_features:intel:tmatnew-Jij_hybrid:
+ stage: run_kkrimp_features
+ tags:
+ - docker-executor
+ script:
+ - cd tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/
+ - export OMP_NUM_THREADS=2; mpirun -np 4 ./kkrflex.exe | tee out
+ artifacts:
+ paths:
+ - tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/
+ expire_in: 1 day
+ only:
+ - schedules
+ - triggers
+ - web
+ - master
+ - develop
+ - develop-kkrimp
+ - GROUP3
diff --git a/tests/gitlab-ci/verify_kkrhost.yml b/tests/gitlab-ci/verify_kkrhost.yml
index 223b5915c1e2d3554cb573c13488546ced34d503..3cfc239cd8c42ed516f99fb250ad80692d076a31 100644
--- a/tests/gitlab-ci/verify_kkrhost.yml
+++ b/tests/gitlab-ci/verify_kkrhost.yml
@@ -5,7 +5,7 @@ verify_kkrhost:intel:
- docker-executor
script:
# use pip to install pytest
- - pip install pytest
+ - pip3 install pytest
# prepare and execute verification using pytest
- cd tests/KKRhost
- pytest -v --ignore=tools/aiida_simple_test.py --ignore=tools/test_verify_qdos.py --ignore=tools/test_verify_parallel.py
@@ -31,7 +31,7 @@ verify_kkrhost_parallel:intel:
allow_failure: true
script:
# use pip to install pytest
- - pip install pytest
+ - pip3 install pytest
# prepare and execute verification using pytest
- cd tests/KKRhost
- pytest -v --ignore=tools/aiida_simple_test.py --ignore=tools/test_verify_qdos.py -k Test_parallel
@@ -52,7 +52,7 @@ verify_kkrhost_qdos:intel:
allow_failure: true
script:
# use pip to install pytest
- - pip install pytest
+ - pip3 install pytest
# prepare and execute verification using pytest
- cd tests/KKRhost
- pytest -v --ignore=tools/aiida_simple_test.py --ignore=tools/test_verify_paralle.py -k Test_qdos
diff --git a/tests/gitlab-ci/verify_kkrimp.yml b/tests/gitlab-ci/verify_kkrimp.yml
index 6f57ca9c3ffc6493190e37a29990b4f0edb63197..2ded3776680d1213434838976b876d8c4707b96b 100644
--- a/tests/gitlab-ci/verify_kkrimp.yml
+++ b/tests/gitlab-ci/verify_kkrimp.yml
@@ -6,10 +6,7 @@ verify_kkrimp:intel:
tags:
- docker-executor
script:
- - curl -O https://bootstrap.pypa.io/get-pip.py
- - python get-pip.py
- - pip install numpy
- - pip install pytest
+ - pip3 install numpy pytest
# prepare and execute verification using pytest
- cd tests/KKRimp
- pytest -v
diff --git a/tests/unit_tests/test_parallel/run_parallel_tests.sh b/tests/unit_tests/test_parallel/run_parallel_tests.sh
index f234da242d2cd252e193afc28c501d5f75eff781..5eb39faf6ead9aa06bfb7f3f183fc9f1380e018e 100755
--- a/tests/unit_tests/test_parallel/run_parallel_tests.sh
+++ b/tests/unit_tests/test_parallel/run_parallel_tests.sh
@@ -1,5 +1,11 @@
#!/usr/bin/env bash
+set -x
+
+ulimit -s unlimited
+export OMP_STACKSIZE=1G
+export I_MPI_DEBUG=12
+
#source compiler-select intel
#export FI_PROVIDER=tcp
#export PATH=/usr/local/impi/bin:${PATH}