diff --git a/source/KKRhost/bzkint0.f90 b/source/KKRhost/bzkint0.f90
index db35587ee33237ce888c9d66d06f699e5ccd08bc..eca5ea687a0e23abe48a13d469aad886de6ee888 100644
--- a/source/KKRhost/bzkint0.f90
+++ b/source/KKRhost/bzkint0.f90
@@ -25,7 +25,7 @@ contains
nsheld, nembd, iemxd)
use :: mod_constants, only: nsymaxd
- use :: mod_runoptions, only: print_tau_structure, use_Chebychev_solver, use_full_BZ
+ use :: mod_runoptions, only: print_tau_structure, use_Chebychev_solver, use_full_BZ, decouple_spin_cheby, force_BZ_symm
use :: mod_datatypes, only: dp
use :: mod_gfshells, only: gfshells
use :: mod_crtstar, only: crtstar
@@ -77,10 +77,15 @@ contains
if (print_tau_structure) iprint = 2
! --> test: full BZ integration
- if (use_full_BZ .or. use_Chebychev_solver) then
+ if (use_full_BZ .or. (use_Chebychev_solver .and. .not.decouple_spin_cheby) &
+ .or.(use_Chebychev_solver .and. .not.force_BZ_symm)) then
nsymat = 1
lirr = .false.
write (1337, '(8X,2A,/)') 'Run option <use_full_BZ> or <use_Chebychev_solver>: ', ' overriding NSYMAT, generate full BZ k-mesh'
+ elseif (use_Chebychev_solver .and. force_BZ_symm) then
+ write (1337, '(8X,2A,/)') 'Run option <use_Chebychev_solver> and <force_BZ_symm>: ', ' use symmetries for k-mesh (can be deactivated with <use_full_BZ>)'
+ elseif (use_Chebychev_solver .and. decouple_spin_cheby) then
+ write (1337, '(8X,2A,/)') 'Run option <use_Chebychev_solver> and <decouple_spin_cheby>: ', ' use symmetries for k-mesh (can be deactivated with <use_full_BZ>)'
end if
! --> generate BZ k-mesh
diff --git a/source/KKRhost/kkrmat01.F90 b/source/KKRhost/kkrmat01.F90
index 37f75774bd416b25cb4e3d5c51d3dcdd88be02df..ae581dc5ebb7e29d12a8d9770785aced61fa51ac 100644
--- a/source/KKRhost/kkrmat01.F90
+++ b/source/KKRhost/kkrmat01.F90
@@ -52,7 +52,7 @@ contains
#endif
use :: mod_types, only: t_inc
use :: mod_runoptions, only: print_program_flow, use_Chebychev_solver, use_qdos, use_virtual_atoms, &
- write_green_imp, write_rhoq_input, decouple_spins_cheby
+ write_green_imp, write_rhoq_input, decouple_spin_cheby
use :: mod_rhoqtools, only: rhoq_find_kmask, rhoq_saveg, rhoq_write_tau0, rhoq_read_mu0_scoef
use :: global_variables, only: nembd1, nembd2, nsheld, nclsd, naclsd, lmmaxd, nprincd, nrd, nrefd, lmgf0d, krel, ndim_slabinv, alm, almgf0
use :: mod_constants, only: czero, cone, nsymaxd, ci,pi
@@ -343,7 +343,7 @@ contains
! ----------------------------------------------------------------------
! LLY Lloyd
! --------------------------------------------------------------------
- if (.not. use_Chebychev_solver .or. decouple_spins_cheby) then
+ if (.not. use_Chebychev_solver .or. decouple_spin_cheby) then
! $omp single
do i2 = 1, alm
do i1 = 1, alm
@@ -635,7 +635,16 @@ contains
if ((((k_end-k_start)/50)==0 .or. mod(kpt-k_start,(k_end-k_start)/50)==0) .and. t_inc%i_write>0) write (1337, fmt=110, advance='no')
! $omp end critical
#else
- if (((nofks/50)==0 .or. mod(kpt,nofks/50)==0) .and. t_inc%i_write>0) write (1337, fmt=110, advance='no')
+ !if (((nofks/50)==0 .or. mod(kpt,nofks/50)==0) .and. t_inc%i_write>0) write (1337, fmt=110, advance='no')
+ if (t_inc%i_write>0) then
+ if (nofks/50==0) then
+ write (1337, fmt=110, advance='no')
+ else
+ if (mod(kpt,nofks/50)==0) then
+ write (1337, fmt=110, advance='no')
+ end if
+ end if
+ end if
#endif
end if ! mythread==0
diff --git a/source/KKRhost/main1b.F90 b/source/KKRhost/main1b.F90
index d03d3c1818365fb88696d9e69fb9aa1633b74848..657266646168633aa8bcf2f46018c4d04dedb70a 100644
--- a/source/KKRhost/main1b.F90
+++ b/source/KKRhost/main1b.F90
@@ -37,24 +37,24 @@ contains
use :: mod_datatypes, only: dp, sp
use :: mod_runoptions, only: calc_exchange_couplings, formatted_file, set_gmat_to_zero, use_Chebychev_solver, &
use_qdos, use_readcpa, write_deci_tmat, write_gmat_plain, write_green_host, write_green_imp, write_kkrimp_input, &
- write_pkkr_input, write_pkkr_operators, write_rhoq_input, write_gmat_ascii, decouple_spins_cheby
- use :: mod_constants, only: czero, cone, pi
- use :: mod_operators_for_fscode, only: operators_for_fscode
- use :: mod_getscratch, only: opendafile
- use :: mod_kloopz1, only: kloopz1_qdos
- use :: mod_greenimp, only: greenimp
- use :: mod_changerep, only: changerep
- use :: mod_tmatimp_newsolver, only: tmatimp_newsolver
- use :: mod_setfactl, only: setfactl
- use :: mod_calctref13, only: calctref13
- use :: mod_rotatespinframe, only: rotatematrix
- use :: mod_types, only: t_tgmat, t_inc, t_lloyd, t_cpa, init_t_cpa, t_imp
- use :: mod_timing, only: timing_start, timing_pause, timing_stop, timings_1b, print_time_and_date
- use :: mod_wunfiles, only: get_params_1b, t_params !, read_angles
- use :: mod_tbxccpljij, only: tbxccpljij
- use :: mod_tbxccpljijdij, only: tbxccpljijdij
- use :: mod_rhoqtools, only: rhoq_save_refpot
- use :: mod_cinit, only: cinit
+ write_pkkr_input, write_pkkr_operators, write_rhoq_input, write_gmat_ascii, decouple_spin_cheby
+ use mod_constants, only: czero, cone, pi
+ use mod_operators_for_fscode, only: operators_for_fscode
+ use mod_getscratch, only: opendafile
+ use mod_kloopz1, only: kloopz1_qdos
+ use mod_greenimp, only: greenimp
+ use mod_changerep, only: changerep
+ use mod_tmatimp_newsolver, only: tmatimp_newsolver
+ use mod_setfactl, only: setfactl
+ use mod_calctref13, only: calctref13
+ use mod_rotatespinframe, only: rotatematrix
+ use mod_types, only: t_tgmat, t_inc, t_lloyd, t_cpa, init_t_cpa, t_imp
+ use mod_timing, only: timing_start, timing_pause, timing_stop, timings_1b, print_time_and_date
+ use mod_wunfiles, only: get_params_1b, t_params
+ use mod_tbxccpljij, only: tbxccpljij
+ use mod_tbxccpljijdij, only: tbxccpljijdij
+ use mod_rhoqtools, only: rhoq_save_refpot
+ use mod_cinit, only: cinit
! array dimensions
use :: global_variables, only: maxmshd, iemxd, natypd, naezd, kpoibz, lmmaxd, lmgf0d, lmaxd, nrefd, nsheld, wlength, nofgij, &
naclsd, nspind, nclsd, nembd, krel, korbit, natomimpd, nrd, nembd1, nspindd, nprincd, irmind, nspotd, irmd, lpotd, &
@@ -522,9 +522,9 @@ contains
end if
do i = 1, lm1
trefll(i, i, i1) = wn1(i, i)
- if (use_Chebychev_solver .and. .not.decouple_spins_cheby) trefll(lm1+i, lm1+i, i1) = wn1(i, i)
+ if (use_Chebychev_solver .and. .not.decouple_spin_cheby) trefll(lm1+i, lm1+i, i1) = wn1(i, i)
dtrefll(i, i, i1) = wn2(i, i) ! LLY
- if (use_Chebychev_solver .and. .not.decouple_spins_cheby) dtrefll(lm1+i, lm1+i, i1) = wn2(i, i) ! LLY
+ if (use_Chebychev_solver .and. .not.decouple_spin_cheby) dtrefll(lm1+i, lm1+i, i1) = wn2(i, i) ! LLY
end do
if (write_rhoq_input) then
@@ -567,7 +567,7 @@ contains
tmat(:, :) = t_tgmat%tmat(:, :, irec)
end if
- if (use_Chebychev_solver .and. .not. decouple_spins_cheby) then
+ if (use_Chebychev_solver .and. .not. decouple_spin_cheby) then
! read in theta and phi for noncolinear
theta = theta_at(i1)
phi = phi_at(i1)
@@ -587,7 +587,7 @@ contains
tmat(:, :) = t_lloyd%dtmat(:, :, irec)
end if
- if (use_Chebychev_solver .and. .not. decouple_spins_cheby) call rotatematrix(tmat, theta, phi, lmgf0d, 0) ! LLY
+ if (use_Chebychev_solver .and. .not. decouple_spin_cheby) call rotatematrix(tmat, theta, phi, lmgf0d, 0) ! LLY
dtmatll(1:lmmaxd, 1:lmmaxd, i1) = tmat(1:lmmaxd, 1:lmmaxd) ! LLY
if (t_lloyd%dtmat_to_file) then
@@ -752,7 +752,7 @@ contains
if (lly/=0) then ! LLY
- if (use_Chebychev_solver .and. .not.decouple_spins_cheby) then
+ if (use_Chebychev_solver .and. .not.decouple_spin_cheby) then
cdos_lly(ie, ispin) = tralpha(ie, ispin) - lly_grtr(ie, ispin)/volbz(1) + 2.0_dp*lly_g0tr(ie) ! LLY
else
if (lly/=2) then ! LLY Lloyd
diff --git a/source/KKRhost/main1c.F90 b/source/KKRhost/main1c.F90
index 1a4c8f23e3cc3001fc36819f019b6cac1b9e4158..6452237519e26c3d68a71e97e8fd57815029e825 100644
--- a/source/KKRhost/main1c.F90
+++ b/source/KKRhost/main1c.F90
@@ -41,7 +41,7 @@ contains
use mod_datatypes, only: dp
use mod_runoptions, only: calc_gmat_lm_full, fix_nonco_angles, relax_SpinAngle_Dirac, use_Chebychev_solver, &
use_decimation, use_qdos, write_DOS, write_complex_qdos, write_density_ascii, write_rho2ns, write_DOS_lm, &
- decouple_spins_cheby, disable_print_serialnumber
+ decouple_spin_cheby, disable_print_serialnumber
use mod_constants, only: czero, pi
use mod_profiling, only: memocc
use mod_mympi, only: myrank, master
@@ -811,8 +811,8 @@ contains
! Write out lm charges and moments
! -------------------------------------------------------------------
withorbmom = krel+korbit
- if (decouple_spins_cheby) withorbmom = nspin-1 !withorbmom+1
- call wrmoms(withorbmom, natyp, nspinpot, charge, muorb, lmax, lmaxd1)
+ if (decouple_spin_cheby) withorbmom = nspin-1
+ if (.not. use_qdos) call wrmoms(withorbmom, natyp, nspinpot, charge, muorb, lmax, lmaxd1)
! ----------------------------------------------------------------------
! ITERMDIR
diff --git a/source/KKRhost/mixnocospin.f90 b/source/KKRhost/mixnocospin.f90
index 601e1957dabbc48df487b738a17510f8dac0e46c..bf5c23c48462dfe09df8ba4234ae863fdf177ecd 100644
--- a/source/KKRhost/mixnocospin.f90
+++ b/source/KKRhost/mixnocospin.f90
@@ -23,7 +23,7 @@ contains
subroutine spinmix_noco(iter, natyp, theta, phi, fixdir, angles_new, totmoment, iounit)
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_spins_cheby
+ 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 mod_version_info, only: version_print_header
use mod_wunfiles, only: t_params
@@ -45,7 +45,7 @@ contains
! MdSD,PR: write information on new angles to output file
- if (.not.decouple_spins_cheby) then
+ if (.not.decouple_spin_cheby) then
write (1337,*)
write (1337, '(" I1 In/Out THETA[deg] In/Out PHI[deg] FIXDIR[boolean] RMS(angles)[deg]")')
@@ -77,7 +77,7 @@ contains
end do
end if
- end if ! .not.decouple_spins_cheby
+ end if ! .not.decouple_spin_cheby
! rewrite new theta and phi to nonco_angle_out.dat, nonco_angle.dat is the input
if (.not. fix_nonco_angles) then
diff --git a/source/KKRhost/renorm_lly.f90 b/source/KKRhost/renorm_lly.f90
index 8543348d645fe74fe3ecbbbc2d726de52a85be51..b2fb75d9dfd37470a5d5fa06c66b4a36ba452244 100644
--- a/source/KKRhost/renorm_lly.f90
+++ b/source/KKRhost/renorm_lly.f90
@@ -29,7 +29,7 @@ contains
subroutine renorm_lly(cdos_lly, ielast, nspin, natyp, cden, lmaxp1, conc, iestart, ieend, wez, ircut, ipan, ez, zat, rho2ns, r2nef, denef, denefat, espv)
use :: mod_datatypes, only: dp
- use :: mod_runoptions, only: use_Chebychev_solver, decouple_spins_cheby
+ use :: mod_runoptions, only: use_Chebychev_solver, decouple_spin_cheby
use :: mod_constants, only: czero, pi
use :: global_variables, only: ipand, natypd, lmaxd, npotd, iemxd, irmd, lmpotd, krel, nspind
implicit none
@@ -91,7 +91,7 @@ contains
end do
end do
! Now the locally-summed charge/energy is in cdos_loc, charge/energy/atom in chadd
- if (.not. use_Chebychev_solver .or. decouple_spins_cheby) then
+ if (.not. use_Chebychev_solver .or. decouple_spin_cheby) then
do ie = iestart, ieend
do ispin = 1, nspin
! Renormalization factor per energy:
@@ -130,7 +130,7 @@ contains
! ENDDO
! ENDDO
- if (nspin==1 .or. (use_Chebychev_solver .and. .not. decouple_spins_cheby) ) cren(:, 2) = cren(:, 1)
+ if (nspin==1 .or. (use_Chebychev_solver .and. .not. decouple_spin_cheby) ) cren(:, 2) = cren(:, 1)
! Now apply renormalization to energy-integrated density
diff --git a/source/KKRhost/rhooutnew.f90 b/source/KKRhost/rhooutnew.f90
index 3218e7895d2188b2e2a9f39a992d5ed0b6bab661..1ae6f9340d701225d10fdf2deac91a00ad5f2393 100644
--- a/source/KKRhost/rhooutnew.f90
+++ b/source/KKRhost/rhooutnew.f90
@@ -22,7 +22,7 @@ contains
rll, ull, rllleft, sllleft, cden, cdenlm, cdenns, rho2nsc, corbital, gflle_part, rpan_intervall, ipan_intervall, nspin)
use :: mod_constants, only: cone,czero,pi
- use :: mod_runoptions, only: calc_gmat_lm_full, use_ldau, decouple_spins_cheby
+ use :: mod_runoptions, only: calc_gmat_lm_full, use_ldau, decouple_spin_cheby
use :: mod_profiling, only: memocc
use :: global_variables, only: lmmaxd, ncleb, ntotd, nfund, korbit
use :: mod_datatypes, only: dp
@@ -103,7 +103,7 @@ contains
pnsi = czero
! set LMSHIFT value which is need to construct CDEN
- if (decouple_spins_cheby) then
+ if (decouple_spin_cheby) then
lmshift1(:) = 0
lmshift2(:) = 0
else
diff --git a/source/KKRhost/rhovalnew.F90 b/source/KKRhost/rhovalnew.F90
index 5441f6e64bf490ec210c8e788d7e0427f5e8e5b2..6ebde86ade65de2120cd2106f7b85380e56c6c65 100644
--- a/source/KKRhost/rhovalnew.F90
+++ b/source/KKRhost/rhovalnew.F90
@@ -41,7 +41,7 @@ contains
use :: mod_save_wavefun, only: t_wavefunctions, read_wavefunc
use :: mod_runoptions, only: calc_exchange_couplings, calc_gmat_lm_full, disable_tmat_sratrick, fix_nonco_angles, &
use_qdos, write_complex_qdos, write_pkkr_operators, write_DOS_lm, set_cheby_nospeedup, &
- decouple_spins_cheby, disable_print_serialnumber, set_gmat_to_zero
+ 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 :: mod_constants, only: czero, cvlight, cone, pi, ci
@@ -224,7 +224,7 @@ contains
call memocc(i_stat, product(shape(vins))*kind(vins), 'VINS', 'RHOVALNEW')
vins = 0.0_dp
vins(1:irmdnew, 1:lmpotd, 1) = vinsnew(1:irmdnew, 1:lmpotd, ipot)
- if (.not.decouple_spins_cheby) vins(1:irmdnew, 1:lmpotd, nspin) = vinsnew(1:irmdnew, 1:lmpotd, ipot+nspin-1)
+ if (.not.decouple_spin_cheby) vins(1:irmdnew, 1:lmpotd, nspin) = vinsnew(1:irmdnew, 1:lmpotd, ipot+nspin-1)
! set up the non-spherical ll' matrix for potential VLL'
allocate (vnspll0(lmmaxd,lmmaxd,irmdnew), stat=i_stat)
@@ -477,7 +477,7 @@ contains
! recalculate wavefuntions, also include left solution
! contruct the spin-orbit coupling hamiltonian and add to potential
- if ( .not. decouple_spins_cheby) then
+ 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')
else
@@ -508,7 +508,7 @@ contains
jlk2(:, :, ith) = czero
gmatprefactor = czero
jlk_index = 0
- if (decouple_spins_cheby) then
+ if (decouple_spin_cheby) then
use_fullgmat = 0
else
use_fullgmat = 1
@@ -554,7 +554,7 @@ contains
!------------------------------------------------------------------------------
if ((t_wavefunctions%nwfsavemax>0 .and. (.not. (rllleft_was_read_in .and. sllleft_was_read_in))) .or. (t_wavefunctions%nwfsavemax==0)) then
! read/recalc wavefunctions left contruct the TRANSPOSE spin-orbit coupling hamiltonian and add to potential
- if ( .not. decouple_spins_cheby) then
+ 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), 'rll')
else
@@ -637,7 +637,7 @@ contains
! $omp end critical
#endif
- if ( .not. decouple_spins_cheby) then
+ if ( .not. decouple_spin_cheby) then
! rotate gmat from global frame to local frame
call rotatematrix(gmat0, theta, phi, lmmax0d, 1)
end if
@@ -706,7 +706,7 @@ contains
!------------------------------------------------------------------------------
! Get orbital moment
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
- if (.not. decouple_spins_cheby) then
+ if (.not. decouple_spin_cheby) then
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)
@@ -745,7 +745,7 @@ contains
muorb(lmaxd1+1, 1:3) = muorb(lmaxd1+1, 1:3) + muorb(lm1, 1:3)
end do
end do ! IORB
- end if ! .not. decouple_spins_cheby
+ end if ! .not. decouple_spin_cheby
end do ! IE loop
#ifdef CPP_OMP
@@ -1029,9 +1029,9 @@ contains
! MdSD: Should this also be corrected if the angles change?
den_out(0:lmaxd1, 1:ielast, 1:nspin/(nspin-korbit)) = den(0:lmaxd1, 1:ielast, 1, 1:nspin/(nspin-korbit))
! calculate new THETA and PHI for non-colinear
- ! if (.not. fix_nonco_angles .and. .not.decouple_spins_cheby) then
+ ! if (.not. fix_nonco_angles .and. .not.decouple_spin_cheby) then
! MdSD: now the new directions are always calculated, which can be useful for information purposes
- if (.not.decouple_spins_cheby) then
+ if (.not.decouple_spin_cheby) then
rho2ns_temp(1, 1) = rho2int(1)
rho2ns_temp(2, 2) = rho2int(2)
rho2ns_temp(1, 2) = rho2int(3)
diff --git a/source/KKRhost/rinput13.F90 b/source/KKRhost/rinput13.F90
index e9a1c912cf62d41b76209b9d801a8b3ff4633ee2..ce5db65a9bba6575536b0b7fc81a899e1476dd73 100644
--- a/source/KKRhost/rinput13.F90
+++ b/source/KKRhost/rinput13.F90
@@ -44,7 +44,7 @@ contains
dirac_scale_SpeefOfLight, disable_charge_neutrality, disable_print_serialnumber, modify_soc_Dirac, relax_SpinAngle_Dirac, search_Efermi, &
set_kmesh_large, stop_1b, stop_1c, use_BdG, use_Chebychev_solver, use_cond_LB, use_decimation, use_lloyd, use_qdos, &
use_rigid_Efermi, use_semicore, use_virtual_atoms, write_green_host, write_green_imp, write_kkrimp_input, &
- write_pkkr_input, write_pkkr_operators, use_ldau, set_cheby_nospeedup, decouple_spins_cheby, write_tb_coupling, set_cheby_nosoc
+ write_pkkr_input, write_pkkr_operators, use_ldau, set_cheby_nospeedup, decouple_spin_cheby, write_tb_coupling, set_cheby_nosoc
use mod_constants, only: cvlight, ryd
use mod_wunfiles, only: t_params
use memoryhandling, only: allocate_semi_inf_host, allocate_magnetization, allocate_cell, allocate_cpa, allocate_soc, allocate_ldau
@@ -886,9 +886,9 @@ contains
if (use_Chebychev_solver) korbit = 1
- if (decouple_spins_cheby) then
- write (*, '(A)') 'Warning: detected test option <decouple_spins_cheby>: use spin-decoupled radial equations with new solver'
- write (1337, *) 'Warning: detected test option <decouple_spins_cheby>: reset KORBIT to zero but use NEWSOSOL for spin-decoupled matrices with explicit spin-loop'
+ if (use_Chebychev_solver .and. decouple_spin_cheby) then
+ write (*, '(A)') 'Warning: detected test option <decouple_spin_cheby>: use spin-decoupled radial equations with new solver'
+ write (1337, *) 'Warning: detected test option <decouple_spin_cheby>: reset KORBIT to zero but use NEWSOSOL for spin-decoupled matrices with explicit spin-loop'
korbit = 0
end if
@@ -1167,7 +1167,7 @@ contains
! End of allocation of SOC arrays
!--------------------------------------------------------------------------------
if (use_Chebychev_solver) then ! Spin-orbit
- if (use_Chebychev_solver .and. (nspin/=2) .and. .not.decouple_spins_cheby) stop ' set NSPIN = 2 for SOC solver in inputcard'
+ if (use_Chebychev_solver .and. (nspin/=2) .and. .not.decouple_spin_cheby) stop ' set NSPIN = 2 for SOC solver in inputcard'
npan_log = 30
npan_eq = 30
ncheb = 10
@@ -1195,7 +1195,7 @@ contains
end if
call ioinput('<SOCSCL> ', uio, 1, 7, ier)
- if (ier==0 .and. .not.(set_cheby_nosoc .or. decouple_spins_cheby)) then
+ if (ier==0 .and. .not.(set_cheby_nosoc .or. decouple_spin_cheby)) then
write (111, '(A10)') '<SOCSCL> '
do i = 1, natyp
call ioinput('<SOCSCL> ', uio, i, 7, ier)
@@ -1209,8 +1209,8 @@ contains
! !Bernd - old way
! write(111,FMT='(A10,50E10.2)') '<SOCSCL>= ',(SOCSCALE(I1),I1=1,NATYP)
! !Bernd - old way
- elseif (set_cheby_nosoc .or. decouple_spins_cheby) then
- write(*,*) 'Skipped reading <SOCSCL> because <set_cheby_nosoc>= T or <decouple_spins_cheby>= T. Automatically use <SOCSCL>=0.'
+ elseif (set_cheby_nosoc .or. decouple_spin_cheby) then
+ write(*,*) 'Skipped reading <SOCSCL> because <set_cheby_nosoc>= T or <decouple_spin_cheby>= T. Automatically use <SOCSCL>=0.'
socscale(:) = 0.0_dp
write (111, fmt='(A18,50E10.2)') '<SOCSCL>= ', (socscale(i1), i1=1, natyp)
else
diff --git a/source/KKRhost/testdim.f90 b/source/KKRhost/testdim.f90
index 0d6082c6b72b94f50dde60a57bea80aa3309677a..6f737affb5e98c7311fe626e38d17f58924d959d 100644
--- a/source/KKRhost/testdim.f90
+++ b/source/KKRhost/testdim.f90
@@ -31,7 +31,7 @@ contains
subroutine testdim(nspin,naez,nemb,natyp,ins,insref,nref,irns,nlayer,krel,nspind, &
nprincd,knosph,irnsd,korbit,invmod)
- use :: mod_runoptions, only: calc_complex_bandstructure, use_Chebychev_solver, use_cont, use_virtual_atoms, decouple_spins_cheby
+ use :: mod_runoptions, only: calc_complex_bandstructure, use_Chebychev_solver, use_cont, use_virtual_atoms, decouple_spin_cheby
implicit none
integer, intent (in) :: ins !! 0 (MT), 1(ASA), 2(Full Potential)
@@ -103,7 +103,7 @@ contains
end if
if (use_Chebychev_solver .and. korbit==0) then
- if (decouple_spins_cheby) then
+ if (decouple_spin_cheby) then
write (6, *) 'Using NEWSOSOL for decoupled spin channels.'
else
write (6, *) 'Using option NEWSOSOL, change KORBIT in the inputcard from', korbit, 'to 1'
diff --git a/source/KKRhost/tmat_newsolver.F90 b/source/KKRhost/tmat_newsolver.F90
index 3b266c8b95feb74383458ab65287a7914a1efdf4..5927d95230fa7d49376ea75e8b5a1a9aacce7b2b 100644
--- a/source/KKRhost/tmat_newsolver.F90
+++ b/source/KKRhost/tmat_newsolver.F90
@@ -45,7 +45,7 @@ contains
#endif
use :: mod_datatypes, only: dp
use :: mod_runoptions, only: calc_exchange_couplings, disable_tmat_sratrick, formatted_file, stop_1b, &
- write_BdG_tests, write_pkkr_operators, write_rhoq_input, set_cheby_nospeedup, decouple_spins_cheby, calc_wronskian
+ write_BdG_tests, write_pkkr_operators, write_rhoq_input, set_cheby_nospeedup, decouple_spin_cheby, calc_wronskian
use :: mod_constants, only: czero, cone, cvlight
use :: global_variables, only: ntotd, ncleb, nrmaxd, mmaxd, nspind, nspotd, iemxd, lmmaxd, korbit
use :: mod_wunfiles, only: t_params
@@ -190,7 +190,7 @@ contains
vnspll0, vnspll1, 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_spins_cheby) vins(1:irmdnew, 1:lmpot, nspin) = vinsnew(1:irmdnew, 1:lmpot, ipot+nspin-1)
+ if (.not.decouple_spin_cheby) vins(1:irmdnew, 1:lmpot, nspin) = vinsnew(1:irmdnew, 1:lmpot, ipot+nspin-1)
KBdG = 0
#ifdef CPP_BdG
@@ -345,7 +345,7 @@ contains
!$omp end critical
#endif
- if ( .not. decouple_spins_cheby) then
+ 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')
@@ -411,7 +411,7 @@ contains
hlk2(:, :, ith) = czero
jlk2(:, :, ith) = czero
gmatprefactor = czero
- if (decouple_spins_cheby) then
+ if (decouple_spin_cheby) then
use_fullgmat = 0
else
use_fullgmat = 1
diff --git a/source/KKRhost/wunfiles.F90 b/source/KKRhost/wunfiles.F90
index 13e58ac6b1e50cd99560d29ad835cb56641e9433..81d7179242e3c4953b8bfc98132a7309c4a593f5 100644
--- a/source/KKRhost/wunfiles.F90
+++ b/source/KKRhost/wunfiles.F90
@@ -366,7 +366,7 @@ contains
use :: mod_runoptions, only: impurity_operator_only, relax_SpinAngle_Dirac, use_Chebychev_solver, use_qdos, &
write_cpa_projection_file, write_deci_tmat, write_gmat_file, write_green_host, write_green_imp, write_gref_file, &
write_kkrimp_input, write_lloyd_cdos_file, write_lloyd_dgref_file, write_lloyd_dtmat_file, write_lloyd_file, &
- write_lloyd_g0tr_file, write_lloyd_tralpha_file, write_pkkr_input, write_pkkr_operators, write_tmat_file, decouple_spins_cheby
+ write_lloyd_g0tr_file, write_lloyd_tralpha_file, write_pkkr_input, write_pkkr_operators, write_tmat_file, decouple_spin_cheby
implicit none
! ..
@@ -691,7 +691,7 @@ contains
t_inc%naclsmax = naclsmax
t_inc%nshell0 = nshell(0)
if (use_Chebychev_solver) t_inc%newsosol = .true.
- if (decouple_spins_cheby) t_inc%nosoc = .true.
+ if (decouple_spin_cheby) t_inc%nosoc = .true.
if (write_deci_tmat) t_inc%deci_out = .true.
!--------------------------------------------------------------------------------
! t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc
diff --git a/source/common/radial_solver_Chebychev/sll_global_solutions.F90 b/source/common/radial_solver_Chebychev/sll_global_solutions.F90
index 1831d121d6067b7295aae3eeda594916d6a039b7..53f9e6bc8692868d489351dbee09f74aacd87e40 100644
--- a/source/common/radial_solver_Chebychev/sll_global_solutions.F90
+++ b/source/common/radial_solver_Chebychev/sll_global_solutions.F90
@@ -306,6 +306,7 @@ contains
end do
end if
+ ! test writeout
!write(6,*) 'dllpmax',dllpmax,'iter_beta',iter_beta
end do ! niter_beta
diff --git a/source/common/runoptions.F90 b/source/common/runoptions.F90
index 536ad1e866a60a6816978fab17999b84cd2010c1..c254f4d60ad0dc7dd735255fee5e68dd23bd6287 100644
--- a/source/common/runoptions.F90
+++ b/source/common/runoptions.F90
@@ -16,103 +16,109 @@ module mod_runoptions
public
save
- logical :: calc_DOS_Efermi = .false. !!calculate DOS at Fermi energy only (former: 'DOS-EF')
- logical :: calc_GF_Efermi = .false. !!calculation of cluster Green function at E Fermi (former: 'GF-EF')
- logical :: set_cheby_nospeedup = .false. !!always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')
- logical :: decouple_spins_cheby = .false. !!decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only
- logical :: set_cheby_nosoc = .false. !!set SOC strength to 0 for all atoms (former: 'NOSOC')
- logical :: use_cheby_quadprec = .false. !!use quadruple precision in Chebychev solver for irregular solution (former: 'quadprec')
- logical :: calc_complex_bandstructure = .false. !!complex band structure (former: 'COMPLEX')
- logical :: calc_exchange_couplings = .false. !!calculate magnetic exchange coupling parameters (former: 'XCPL')
- logical :: calc_exchange_couplings_energy = .false. !!write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')
- logical :: calc_gmat_lm_full = .false. !!calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')
- logical :: dirac_scale_SpeefOfLight = .false. !!scale the speed of light for Dirac solver (former: 'CSCALE')
- logical :: disable_charge_neutrality = .false. !!no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')
- logical :: disable_print_serialnumber = .false. !!deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')
- logical :: disable_reference_system = .false. !!deactivate the tight-binding reference system (former: 'lrefsysf')
- logical :: disable_tmat_sratrick = .false. !!deactivate SRATRICK in solver for t-matirx (former: 'nosph')
- logical :: fix_nonco_angles = .false. !!fix direction of non-collinear magnetic moments (Chebychev solver) (former: 'FIXMOM')
- logical :: formatted_file = .false. !!write files ascii-format. only effective with some other write-options (former: 'fileverb')
- logical :: impurity_operator_only = .false. !!only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')
- logical :: modify_soc_Dirac = .false. !!modify SOC for Dirac solver (former: 'SOC')
- logical :: no_madelung = .false. !!do not add some energy terms (coulomb, XC, eff. pot.) to total energy (former: 'NoMadel')
- logical :: print_Gij = .false. !!print cluster G_ij matrices to outfile (former: 'Gmatij')
- logical :: print_gmat = .false. !!print Gmat to outfile (former: 'Gmat')
- logical :: print_ickeck = .false. !!enable test-output of ICHECK matrix from gfmask (former: 'ICHECK')
- logical :: print_kmesh = .false. !!output of k-mesh (former: 'k-net')
- logical :: print_kpoints = .false. !!print k-points to outfile (former: 'BZKP')
- logical :: print_program_flow = .false. !!monitor the program flow in some parts of the code (former: 'flow')
- logical :: print_radial_mesh = .false. !!write mesh information to output (former: 'RMESH')
- logical :: print_refpot = .false. !!test output of refpot (former: 'REFPOT')
- logical :: print_tau_structure = .false. !!write extensive information about k-mesh symmetrization and structure of site-diagonal tau matrices to output (former: 'TAUSTRUC')
- logical :: print_tmat = .false. !!print t-matrix to outfile (former: 'tmat')
- logical :: relax_SpinAngle_Dirac = .false. !!relax the spin angle in a SCF calculation [only DIRAC mode] (former: 'ITERMDIR')
- logical :: search_Efermi = .false. !!modify convergence parameters to scan for fermi energy only (to reach charge neutrality). (former: 'SEARCHEF')
- logical :: set_gmat_to_zero = .false. !!set GMAT=0 in evaluation of density (former: 'GMAT=0')
- logical :: set_empty_system = .false. !!set potential and nuclear charge to zero (former: 'zeropot')
- logical :: set_kmesh_large = .false. !!set equal k-mesh (largest) for all energy points (former: 'fix mesh')
- logical :: set_kmesh_small = .false. !!set equal k-mesh (smallest) for all energy points (former: 'fix4mesh')
- logical :: set_tmat_noinversion = .false. !!do not perform inversion to get msst = Delta t^-1, but msst = Delta t. (former: 'testgmat')
- logical :: simulate_asa = .false. !!set non-spherical potential to zero in full-potential calculation with Chebychev solver (former: 'simulasa')
- logical :: slow_mixing_Efermi = .false. !!renormalize Fermi-energy shift by mixing factor during mixing (former: 'slow-neu')
- logical :: stop_1a = .false. !!stop after main1a (former: 'STOP1A')
- logical :: stop_1b = .false. !!stop after main1b (former: 'STOP1B')
- logical :: stop_1c = .false. !!stop after main1c (former: 'STOP1C')
- logical :: symmetrize_gmat = .false. !!use symmetrization [G(k) + G(-k)]/2 in k-point loop (former: 'symG(k)')
- logical :: symmetrize_potential_cubic= .false. !!keep only symmetric part of potential (L=1,11,21,25,43,47). (former: 'potcubic')
- logical :: symmetrize_potential_madelung = .false. !!symmetrize potential in consistency to madelung potential (former: 'potsymm')
- logical :: torque_operator_onlyMT = .false. !!for torque operator: include only the part within the muffin tin (former: 'ONLYMT')
- logical :: torque_operator_onlySph = .false. !!for torque operator: include only the spherically symmetric part (former: 'ONLYSPH')
- logical :: use_BdG = .false. !!use Bogoliubov-de-Gennes Formalism (former: 'useBdG')
- logical :: use_Chebychev_solver = .false. !!use the Chebychev solver (former: 'NEWSOSOL')
- logical :: use_cond_LB = .false. !!perform calculation of conductance in Landauer-Büttiker formalism (former: 'CONDUCT')
- logical :: use_cont = .false. !!no usage of embedding points. NEMB is set to 0. (former: 'CONT')
- logical :: use_deci_onebulk= .false. !!in case of decimation: use same bulk on right and left. Speeds up calculations. (former: 'ONEBULK')
- logical :: use_decimation = .false. !!use Decimation technique for semi-infinite systems (former: 'DECIMATE')
- logical :: use_ewald_2d = .false. !!use 2D ewald sum instead of 3D sum (Attention: does not work always!) (former: 'ewald2d')
- logical :: use_full_BZ = .false. !!use full Brillouin zone, i.e. switch off symmetries for k-space integration (former: 'fullBZ')
- logical :: use_ldau = .false. !!use LDA+U as exchange-correlation potential (former: 'LDA+U')
- logical :: use_lloyd = .false. !!use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')
- logical :: use_qdos = .false. !!writes out qdos files for band structure calculations. (former: 'qdos')
- logical :: use_readcpa = .false. !!read cpa t-matrix from file (former: 'readcpa')
- logical :: use_rigid_Efermi = .false. !!keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')
- logical :: use_semicore = .false. !!use semicore contour (former: 'SEMICORE')
- logical :: use_spherical_potential_only = .false. !!keeping only spherical component of potential (former: 'Vspher')
- logical :: use_virtual_atoms = .false. !!add virtual atoms (former: 'VIRATOMS')
- logical :: write_BdG_tests = .false. !!test options for Bogouliubov-deGennes (former: 'BdG_dev')
- logical :: write_DOS = .false. !!write out DOS files in any case (also if npol!=0) (former: 'DOS')
- logical :: write_DOS_lm = .false. !!write out DOS files with decomposition into l and m components (former: 'lmdos')
- logical :: write_gmat_plain = .false. !!write out Green function as plain text file (former: 'GPLAIN')
- logical :: write_green_host = .false. !!write green function of the host to file `green_host` (former: 'WRTGREEN')
- logical :: write_green_imp = .false. !!write out impurity Green function to GMATLL_GES (former: 'GREENIMP')
- logical :: write_complex_qdos = .false. !!write complex qdos to file (former: 'compqdos')
- logical :: write_cpa_projection_file = .false. !!write CPA projectors to file (former: 'projfile')
- logical :: write_deci_pot = .false. !!write decimation-potential file (former: 'deci-pot')
- logical :: write_deci_tmat = .false. !!write t-matrix to file 'decifile' (former: 'deci-out')
- logical :: write_density_ascii = .false. !!write density rho2ns to file densitydn.ascii (former: 'den-asci')
- logical :: write_energy_mesh = .false. !!write out the energy mesh to file `emesh.scf` (former: 'EMESH')
- logical :: write_generalized_potential = .false. !!write potential in general format. Usually prepares for running the VORONOI program. (former: 'GENPOT')
- logical :: write_gmat_file = .false. !!write GMAT to file (former: 'gmatfile')
- logical :: write_gref_file = .false. !!write GREF to file (former: 'greffile')
- logical :: write_gmat_ascii = .false. !!write GMAT to formatted file `gmat.ascii` (former: 'gmatasci')
- logical :: write_kkrimp_input = .false. !!write out files for KKRimp-code (former: 'KKRFLEX')
- logical :: write_kkrsusc_input = .false. !!write out files for KKRsusc-code (former: 'KKRSUSC')
- logical :: write_kpts_file = .false. !!write and read k-mesh to/from file `kpoints` (former: 'kptsfile')
- logical :: write_lloyd_cdos_file = .false. !!write Lloyd array to file (former: 'wrtcdos')
- logical :: write_lloyd_dgref_file= .false. !!write Lloyd array to file (former: 'wrtdgref')
- logical :: write_lloyd_dtmat_file= .false. !!write Lloyd array to file (former: 'wrtdtmat')
- logical :: write_lloyd_file = .false. !!write several Lloyd-arrays to files (former: 'llyfiles')
- logical :: write_lloyd_g0tr_file = .false. !!write Lloyd array to file (former: 'wrtgotr')
- logical :: write_lloyd_tralpha_file= .false. !!write Lloyd array to file (former: 'wrttral')
- logical :: write_madelung_file = .false. !!write madelung summation to file 'abvmad.unformatted' instead of keeping it in memory (former: 'madelfil')
- logical :: write_pkkr_input = .false. !!write out files for Pkkprime-code (former: 'FERMIOUT')
- logical :: write_pkkr_operators = .false. !!for Fermi-surface output: calculate various operators in KKR basis. (former: 'OPERATOR')
- logical :: write_potential_tests = .false. !!write potential at different steps in main2 to different files (former: 'vintrasp' and 'vpotout')
- logical :: write_rho2ns = .false. !!write array rho2ns into file out_rhoval (from main1c) and out_rhotot (from main2) (former: 'RHOVALTW' and 'RHOVALW')
- logical :: write_rhoq_input = .false. !!write out files needed for rhoq module (Quasiparticle interference) (former: 'rhoqtest')
- logical :: write_tmat_file = .false. !!write t-matix to file (former: 'tmatfile')
- logical :: write_tb_coupling = .false. !!write couplings in tight-binging reference system to file `couplings.dat` (former: 'godfrin')
- logical :: calc_wronskian = .false. !!calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)
+ logical :: calc_DOS_Efermi = .false. !! calculate DOS at Fermi energy only (former: 'DOS-EF')
+ logical :: calc_GF_Efermi = .false. !! calculation of cluster Green function at E Fermi (former: 'GF-EF')
+ logical :: set_cheby_nosoc = .false. !! set SOC strength to 0 for all atoms (former: 'NOSOC')
+ logical :: set_cheby_nospeedup = .false. !! always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')
+ logical :: decouple_spin_cheby = .false. !! decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only
+ logical :: use_cheby_quadprec = .false. !! use quadruple precision in Chebychev solver for irregular solution (former: 'quadprec')
+ logical :: calc_complex_bandstructure = .false. !! complex band structure (former: 'COMPLEX')
+ logical :: calc_exchange_couplings = .false. !! calculate magnetic exchange coupling parameters (former: 'XCPL')
+ logical :: calc_exchange_couplings_energy = .false. !! write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')
+ logical :: calc_gmat_lm_full = .false. !! calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')
+ logical :: dirac_scale_SpeefOfLight = .false. !! scale the speed of light for Dirac solver (former: 'CSCALE')
+ logical :: disable_charge_neutrality = .false. !! no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')
+ logical :: disable_print_serialnumber = .false. !! deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')
+ logical :: disable_reference_system = .false. !! deactivate the tight-binding reference system (former: 'lrefsysf')
+ logical :: disable_tmat_sratrick = .false. !! deactivate SRATRICK in solver for t-matirx (former: 'nosph')
+ logical :: fix_nonco_angles = .false. !! fix direction of non-collinear magnetic moments (Chebychev solver) (former: 'FIXMOM')
+ logical :: formatted_file = .false. !! write files ascii-format. only effective with some other write-options (former: 'fileverb')
+ logical :: write_npy = .false. !! write files in npy format (python readable) (former: 'writenpy')
+ logical :: impurity_operator_only = .false. !! only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')
+ logical :: modify_soc_Dirac = .false. !! modify SOC for Dirac solver (former: 'SOC')
+ logical :: no_madelung = .false. !! do not add some energy terms (coulomb, XC, eff. pot.) to total energy (former: 'NoMadel')
+ logical :: print_Gij = .false. !! print cluster G_ij matrices to outfile (former: 'Gmatij')
+ logical :: print_gmat = .false. !! print Gmat to outfile (former: 'Gmat')
+ logical :: print_ickeck = .false. !! enable test-output of ICHECK matrix from gfmask (former: 'ICHECK')
+ logical :: print_kmesh = .false. !! output of k-mesh (former: 'k-net')
+ logical :: print_kpoints = .false. !! print k-points to outfile (former: 'BZKP')
+ logical :: print_program_flow = .false. !! monitor the program flow in some parts of the code (former: 'flow')
+ logical :: print_radial_mesh = .false. !! write mesh information to output (former: 'RMESH')
+ logical :: print_refpot = .false. !! test output of refpot (former: 'REFPOT')
+ logical :: print_tau_structure = .false. !! write extensive information about k-mesh symmetrization and structure of site-diagonal tau matrices to output (former: 'TAUSTRUC')
+ logical :: print_tmat = .false. !! print t-matrix to outfile (former: 'tmat')
+ logical :: relax_SpinAngle_Dirac = .false. !! relax the spin angle in a SCF calculation [only DIRAC mode] (former: 'ITERMDIR')
+ logical :: search_Efermi = .false. !! modify convergence parameters to scan for fermi energy only (to reach charge neutrality). (former: 'SEARCHEF')
+ logical :: set_gmat_to_zero = .false. !! set GMAT=0 in evaluation of density (former: 'GMAT=0')
+ logical :: set_empty_system = .false. !! set potential and nuclear charge to zero (former: 'zeropot')
+ logical :: set_kmesh_large = .false. !! set equal k-mesh (largest) for all energy points (former: 'fix mesh')
+ logical :: set_kmesh_small = .false. !! set equal k-mesh (smallest) for all energy points (former: 'fix4mesh')
+ logical :: set_tmat_noinversion = .false. !! do not perform inversion to get msst = Delta t^-1, but msst = Delta t. (former: 'testgmat')
+ logical :: simulate_asa = .false. !! set non-spherical potential to zero in full-potential calculation with Chebychev solver (former: 'simulasa')
+ logical :: slow_mixing_Efermi = .false. !! renormalize Fermi-energy shift by mixing factor during mixing (former: 'slow-neu')
+ logical :: stop_1a = .false. !! stop after main1a (former: 'STOP1A')
+ logical :: stop_1b = .false. !! stop after main1b (former: 'STOP1B')
+ logical :: stop_1c = .false. !! stop after main1c (former: 'STOP1C')
+ logical :: symmetrize_gmat = .false. !! use symmetrization [G(k) + G(-k)]/2 in k-point loop (former: 'symG(k)')
+ logical :: symmetrize_potential_cubic= .false. !! keep only symmetric part of potential (L=1,11,21,25,43,47). (former: 'potcubic')
+ logical :: symmetrize_potential_madelung = .false. !! symmetrize potential in consistency to madelung potential (former: 'potsymm')
+ logical :: torque_operator_onlyMT = .false. !! for torque operator: include only the part within the muffin tin (former: 'ONLYMT')
+ logical :: torque_operator_onlySph = .false. !! for torque operator: include only the spherically symmetric part (former: 'ONLYSPH')
+ logical :: use_BdG = .false. !! use Bogoliubov-de-Gennes Formalism (former: 'useBdG')
+ logical :: use_Chebychev_solver = .false. !! use the Chebychev solver (former: 'NEWSOSOL')
+ logical :: use_cond_LB = .false. !! perform calculation of conductance in Landauer-Büttiker formalism (former: 'CONDUCT')
+ logical :: use_cont = .false. !! no usage of embedding points. NEMB is set to 0. (former: 'CONT')
+ logical :: use_deci_onebulk= .false. !! in case of decimation: use same bulk on right and left. Speeds up calculations. (former: 'ONEBULK')
+ logical :: use_decimation = .false. !! use Decimation technique for semi-infinite systems (former: 'DECIMATE')
+ logical :: use_ewald_2d = .false. !! use 2D ewald sum instead of 3D sum (Attention: does not work always!) (former: 'ewald2d')
+ logical :: force_BZ_symm = .false. !! force the use of BZ symmetries for k-integration even with SOC (only overwritten by use_full_BZ option)
+ logical :: use_full_BZ = .false. !! use full Brillouin zone, i.e. switch off symmetries for k-space integration (former: 'fullBZ')
+ logical :: use_ldau = .false. !! use LDA+U as exchange-correlation potential (former: 'LDA+U')
+ logical :: use_lloyd = .false. !! use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')
+ logical :: use_qdos = .false. !! writes out qdos files for band structure calculations. (former: 'qdos')
+ logical :: use_readcpa = .false. !! read cpa t-matrix from file (former: 'readcpa')
+ logical :: use_rigid_Efermi = .false. !! keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')
+ logical :: use_semicore = .false. !! use semicore contour (former: 'SEMICORE')
+ logical :: use_spherical_potential_only = .false. !! keeping only spherical component of potential (former: 'Vspher')
+ logical :: use_virtual_atoms = .false. !! add virtual atoms (former: 'VIRATOMS')
+ logical :: write_BdG_tests = .false. !! test options for Bogouliubov-deGennes (former: 'BdG_dev')
+ logical :: write_DOS = .false. !! write out DOS files in any case (also if npol!=0) (former: 'DOS')
+ logical :: write_DOS_lm = .false. !! write out DOS files with decomposition into l and m components (former: 'lmdos')
+ logical :: write_gmat_plain = .false. !! write out Green function as plain text file (former: 'GPLAIN')
+ logical :: write_green_host = .false. !! write green function of the host to file `green_host` (former: 'WRTGREEN')
+ logical :: write_green_imp = .false. !! write out impurity Green function to GMATLL_GES (former: 'GREENIMP')
+ logical :: write_complex_qdos = .false. !! write complex qdos to file (former: 'compqdos')
+ logical :: write_complex_lmdos = .false. !! write complex lmdos to file
+ logical :: write_cpa_projection_file = .false. !! write CPA projectors to file (former: 'projfile')
+ logical :: write_deci_pot = .false. !! write decimation-potential file (former: 'deci-pot')
+ logical :: write_deci_tmat = .false. !! write t-matrix to file 'decifile' (former: 'deci-out')
+ logical :: write_density_ascii = .false. !! write density rho2ns to file densitydn.ascii (former: 'den-asci')
+ logical :: write_energy_mesh = .false. !! write out the energy mesh to file `emesh.scf` (former: 'EMESH')
+ logical :: write_generalized_potential = .false. !! write potential in general format. Usually prepares for running the VORONOI program. (former: 'GENPOT')
+ logical :: write_gmat_file = .false. !! write GMAT to file (former: 'gmatfile')
+ logical :: write_gref_file = .false. !! write GREF to file (former: 'greffile')
+ logical :: write_gmat_ascii = .false. !! write GMAT to formatted file `gmat.ascii` (former: 'gmatasci')
+ logical :: write_kkrimp_input = .false. !! write out files for KKRimp-code (former: 'KKRFLEX')
+ logical :: write_kkrsusc_input = .false. !! write out files for KKRsusc-code (former: 'KKRSUSC')
+ logical :: write_kpts_file = .false. !! write and read k-mesh to/from file `kpoints` (former: 'kptsfile')
+ logical :: write_lloyd_cdos_file = .false. !! write Lloyd array to file (former: 'wrtcdos')
+ logical :: write_lloyd_dgref_file= .false. !! write Lloyd array to file (former: 'wrtdgref')
+ logical :: write_lloyd_dtmat_file= .false. !! write Lloyd array to file (former: 'wrtdtmat')
+ logical :: write_lloyd_file = .false. !! write several Lloyd-arrays to files (former: 'llyfiles')
+ logical :: write_lloyd_g0tr_file = .false. !! write Lloyd array to file (former: 'wrtgotr')
+ logical :: write_lloyd_tralpha_file= .false. !! write Lloyd array to file (former: 'wrttral')
+ logical :: write_madelung_file = .false. !! write madelung summation to file 'abvmad.unformatted' instead of keeping it in memory (former: 'madelfil')
+ logical :: write_pkkr_input = .false. !! write out files for Pkkprime-code (former: 'FERMIOUT')
+ logical :: write_pkkr_operators = .false. !! for Fermi-surface output: calculate various operators in KKR basis. (former: 'OPERATOR')
+ logical :: write_potential_tests = .false. !! write potential at different steps in main2 to different files (former: 'vintrasp' and 'vpotout')
+ logical :: write_rho2ns = .false. !! write array rho2ns into file out_rhoval (from main1c) and out_rhotot (from main2) (former: 'RHOVALTW' and 'RHOVALW')
+ logical :: write_rhoq_input = .false. !! write out files needed for rhoq module (Quasiparticle interference) (former: 'rhoqtest')
+ logical :: write_tmat_file = .false. !! write t-matix to file (former: 'tmatfile')
+ logical :: write_tb_coupling = .false. !! write couplings in tight-binging reference system to file `couplings.dat` (former: 'godfrin')
+ logical :: calc_wronskian = .false. !! calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)
+ logical :: calc_onsite_only = .false. !! calculate not the full Green function for the density but take the onsite part alone
+ logical :: use_gmat_unity = .false. !! set the structural GF to the unity matrix for test purposes
+ logical :: nosmallcomp = .false. !! set small component of the wavefunction to zero
logical :: use_broyden_spinmix = .false. !! use broyden spin mixing for noncollinear angles
logical :: write_angles_alliter= .false. !! write out noncollinear angles for all iterations
@@ -205,7 +211,7 @@ module mod_runoptions
call set_runoption(symmetrize_potential_madelung , '<symmetrize_potential_madelung>' , '<potsymm>' )
call set_runoption(use_cheby_quadprec , '<use_cheby_quadprec>' , '<quadprec>')
call set_runoption(set_cheby_nosoc , '<set_cheby_nosoc>' , '<NOSOC>' )
- call set_runoption(decouple_spins_cheby , '<decouple_spins_cheby>')
+ call set_runoption(decouple_spin_cheby , '<decouple_spin_cheby>')
call set_runoption(set_empty_system , '<set_empty_system>' , '<zeropot>' )
call set_runoption(write_tmat_file , '<write_tmat_file>' , '<tmatfile>')
call set_runoption(write_tb_coupling , '<write_tb_coupling>' , '<godfrin>' )
@@ -748,7 +754,7 @@ module mod_runoptions
call mpi_bcast(symmetrize_potential_madelung , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(use_cheby_quadprec , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(set_cheby_nosoc , 1, mpi_logical, master, mpi_comm_world, ierr)
- call mpi_bcast(decouple_spins_cheby , 1, mpi_logical, master, mpi_comm_world, ierr)
+ call mpi_bcast(decouple_spin_cheby , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(set_empty_system , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(write_tmat_file , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(write_tb_coupling , 1, mpi_logical, master, mpi_comm_world, ierr)
@@ -801,7 +807,7 @@ module mod_runoptions
write(iounit, '(A35,1x,1L,3x,A)') '<calc_GF_Efermi>=', calc_GF_Efermi, "calculation of cluster Green function at E Fermi (former: 'GF-EF')"
write(iounit, '(A35,1x,1L,3x,A)') '<set_cheby_nospeedup>=', set_cheby_nospeedup, "always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')"
write(iounit, '(A35,1x,1L,3x,A)') '<set_cheby_nosoc>=', set_cheby_nosoc, "set SOC strength to 0 for all atoms (former: 'NOSOC')"
- write(iounit, '(A35,1x,1L,3x,A)') '<decouple_spins_cheby>=', decouple_spins_cheby, "decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only"
+ write(iounit, '(A35,1x,1L,3x,A)') '<decouple_spin_cheby>=', decouple_spin_cheby, "decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only"
write(iounit, '(A35,1x,1L,3x,A)') '<calc_complex_bandstructure>=', calc_complex_bandstructure, "complex band structure (former: 'COMPLEX')"
write(iounit, '(A35,1x,1L,3x,A)') '<calc_exchange_couplings>=', calc_exchange_couplings, "calculate magnetic exchange coupling parameters (former: 'XCPL')"
write(iounit, '(A35,1x,1L,3x,A)') '<calc_exchange_couplings_energy>=', calc_exchange_couplings_energy, "write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')"
diff --git a/source/common/spinorbit_ham.f90 b/source/common/spinorbit_ham.f90
index 5e0d00a2132c955b82a6c6387c0c47fda3fd4275..4f2829981526c6442fb15c3153497747984173bd 100644
--- a/source/common/spinorbit_ham.f90
+++ b/source/common/spinorbit_ham.f90
@@ -33,7 +33,7 @@ contains
use :: mod_datatypes, only: dp
use :: mod_constants, only: czero
- use :: mod_runoptions, only: set_cheby_nosoc, decouple_spins_cheby
+ use :: mod_runoptions, only: set_cheby_nosoc, decouple_spin_cheby
use :: mod_cheb, only: getclambdacinv
use :: mod_spin_orbit_compl, only: spin_orbit_compl
use :: mod_rotatespinframe, only: rotatematrix
@@ -136,7 +136,7 @@ contains
! contruct prefactor of spin-orbit hamiltonian
hsofac = 0e0_dp
vnspll1 = (0e0_dp, 0e0_dp)
- if (set_cheby_nosoc .or. decouple_spins_cheby .or. zat<1e-6_dp) then
+ if (set_cheby_nosoc .or. decouple_spin_cheby .or. zat<1e-6_dp) then
vnspll1(1:2*lmmaxd, 1:2*lmmaxd, 1:irmdnew) = vnspll(1:2*lmmaxd, 1:2*lmmaxd, 1:irmdnew)
else
do ir = 1, irmdnew
diff --git a/source/voronoi/maindriver12.f b/source/voronoi/maindriver12.f
index 28afb9e9bdd359d960735fc671812be58b7105bb..afd40002c12e3b05634e8baf9c5cc5e189d27738 100644
--- a/source/voronoi/maindriver12.f
+++ b/source/voronoi/maindriver12.f
@@ -828,7 +828,11 @@ c
c ! Redefine
RMTCL(ISHAPE) = XRN_ALL(1 ,ISHAPE)*ALATC
- RWSCL(ISHAPE) = XRN_ALL(NMESH+NRAD,ISHAPE)*ALATC
+ IF (.NOT.OPT('SIMULASA')) THEN
+ RWSCL(ISHAPE) = XRN_ALL(NMESH+NRAD,ISHAPE)*ALATC
+ ELSE
+ RWSCL(ISHAPE) = XRN_ALL(MESHN_ALL(ISHAPE),ISHAPE)*ALATC
+ END IF
WRITE(6,*) 'rmt = ',RMTCL(ISHAPE)
WRITE(6,*) 'rmax = ',RWSCL(ISHAPE)
LCONSTRUCTED(ISHAPE) = .TRUE.
diff --git a/source/voronoi/shape12.f90 b/source/voronoi/shape12.f90
index c90116c2577ec2db65e8659dc845d0ae6aa4bbcb..3ba4264ee094c81068c5e983427919339153d83a 100644
--- a/source/voronoi/shape12.f90
+++ b/source/voronoi/shape12.f90
@@ -2088,28 +2088,33 @@
VRTY=V(2,IVERT)
VRTZ=V(3,IVERT)
INEW=1 ! Save all different vertices
- DO 13 IVRT=1,NVRT
- T=(VRTX-VRT(1,IVRT))**2+(VRTY-VRT(2,IVRT))**2&
- & +(VRTZ-VRT(3,IVRT))**2
- IF(T.LT.TOLVDIST) INEW=0
- 13 CONTINUE
- IF(INEW.EQ.1) THEN
- NVRT=NVRT+1
- IF(NVRT.GT.NVRTD) STOP 'INCREASE NVRTD'
- VRT(1,NVRT)=V(1,IVERT)
- VRT(2,NVRT)=V(2,IVERT)
- VRT(3,NVRT)=V(3,IVERT)
- END IF
+ DO IVRT=1,NVRT
+ T=(VRTX-VRT(1,IVRT))**2+(VRTY-VRT(2,IVRT))**2&
+ & +(VRTZ-VRT(3,IVRT))**2
+ IF(T.LT.TOLVDIST) INEW=0
+ END DO
+
+
+ IF(INEW.EQ.1) THEN
+ NVRT=NVRT+1
+ IF(NVRT.GT.NVRTD) STOP 'INCREASE NVRTD'
+ VRT(1,NVRT)=V(1,IVERT)
+ VRT(2,NVRT)=V(2,IVERT)
+ VRT(3,NVRT)=V(3,IVERT)
+ END IF
+
IVERTP=IVERT+1
IF(IVERT.EQ.NVERT) IVERTP=1
VRTPX=V(1,IVERTP)
VRTPY=V(2,IVERTP)
VRTPZ=V(3,IVERTP)
+
IVERTM=IVERT-1
IF(IVERT.EQ.1) IVERTM=NVERT
VRTMX=V(1,IVERTM)
VRTMY=V(2,IVERTM) ! Check IF the consecutive
VRTMZ=V(3,IVERTM) ! vertices define a polygon
+
A1=SQRT((VRTPX-VRTX)**2+(VRTPY-VRTY)**2+(VRTPZ-VRTZ)**2)
A2=SQRT((VRTMX-VRTX)**2+(VRTMY-VRTY)**2+(VRTMZ-VRTZ)**2)
DOWN=A1*A2
@@ -2120,14 +2125,19 @@
! write(6,*) VRTMX,VRTMY,VRTMZ
! write(6,*) VRTPX,VRTPY,VRTPZ
! write(6,*) 'fisum ',ivert,a1,a2,up,arg,ACOS(ARG)
- IF(DOWN.GE.TOLVDIST) THEN
- ARG=UP/DOWN
- IF(ABS(ARG).GE.1.D0) ARG=SIGN(1.D0,ARG)
- FISUM=FISUM-ACOS(ARG)
-
- ELSE
- STOP 'IDENTICAL CONSECUTIVE VERTICES'
- END IF
+ IF(DOWN.GE.TOLVDIST) THEN
+ ARG=UP/DOWN
+ IF(ABS(ARG).GE.1.D0) ARG=SIGN(1.D0,ARG)
+ FISUM=FISUM-ACOS(ARG)
+ ELSE
+ write(*,*) 'ivert:', IVERT, IVERTP, IVERTM, NVERT
+ write(*,*) 'a1', VRTPX, VRTX, VRTPY, VRTY, VRTPZ, VRTZ
+ write(*,*) 'diffs:', VRTPX-VRTX, VRTPY-VRTY, VRTPZ-VRTZ
+ write(*,*) 'a2', VRTMX, VRTX, VRTMY, VRTY, VRTMZ, VRTZ
+ write(*,*) 'diffs:', VRTMX-VRTX, VRTMY-VRTY, VRTMZ-VRTZ
+ write(*,*) DOWN, TOLVDIST
+ stop 'IDENTICAL CONSECUTIVE VERTICES'
+ END IF
!
!------> T R E A T M E N T O F E D G E S
!