From 0cebfcf64fbb39c3a09bcc7bfecbc64c283f79ee Mon Sep 17 00:00:00 2001
From: Philipp Ruessmann <p.ruessmann@fz-juelich.de>
Date: Wed, 1 Dec 2021 16:39:58 +0100
Subject: [PATCH] Change default NPAN_LOGPANELFAC for impurity code to behave
as host code also add test option write_tmat_all and make KKRimp and KKRhost
compile simultaneously
---
source/KKRhost/tmat_newsolver.F90 | 6 +-
source/KKRimp/calctmat_bauernew.f90 | 14 ++-
source/KKRimp/convol.f | 4 +-
source/KKRimp/ecoub.f | 4 +-
source/KKRimp/epotinb.f | 4 +-
source/KKRimp/espcb.f | 4 +-
source/KKRimp/etotb1.f90 | 4 +-
source/KKRimp/initldau.F | 4 +-
source/KKRimp/interpolatecell.f90 | 13 ++-
source/KKRimp/kkrflex.F90 | 26 ++---
source/KKRimp/mixstr.f90 | 4 +-
source/KKRimp/rhocore.f90 | 4 +-
source/KKRimp/rhototb.f90 | 4 +-
source/KKRimp/rites.f90 | 4 +-
source/KKRimp/type_config.f90 | 145 +++++++++++++---------------
source/KKRimp/vintras.f90 | 4 +-
source/KKRimp/vxcdrv.f90 | 4 +-
source/KKRimp/wrmoms.f90 | 4 +-
source/common/runoptions.F90 | 4 +
19 files changed, 134 insertions(+), 126 deletions(-)
diff --git a/source/KKRhost/tmat_newsolver.F90 b/source/KKRhost/tmat_newsolver.F90
index 2cfac3cb4..5a1f7356e 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_spin_cheby, calc_wronskian
+ write_BdG_tests, write_pkkr_operators, write_rhoq_input, set_cheby_nospeedup, decouple_spin_cheby, calc_wronskian, write_tmat_all
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
@@ -583,15 +583,13 @@ contains
#ifdef CPP_OMP
!$omp critical
#endif
-#ifdef CPP_BdG
- if (write_BdG_tests) then
+ if (write_tmat_all) then
write (filename, '(A,I0.3,A,I0.3,A)') 'tmat_atom_', i1, '_energ_', ie, '.dat'
open (888888, file=trim(filename), form='formatted')
write (888888, '(A,I9,A,I9,A,2ES15.7)') '# dimension: lmmaxd=', lmmaxd, ' lmmaxd=', lmmaxd, ' ; ERYD=', eryd
write (888888, '(2ES25.16)') tmatll(:, :)
close (888888)
end if
-#endif
#ifdef CPP_OMP
!$omp end critical
#endif
diff --git a/source/KKRimp/calctmat_bauernew.f90 b/source/KKRimp/calctmat_bauernew.f90
index ac0e6fc01..b0c3d136d 100644
--- a/source/KKRimp/calctmat_bauernew.f90
+++ b/source/KKRimp/calctmat_bauernew.f90
@@ -527,6 +527,16 @@ if ( .not. config_testflag('nosph') .or. nsra==5 ) then
end do
end if
+
+
+if (config_testflag('write_tmat_all')) then
+ write (filename, '(A,I0.3,A,I0.3,A)') 'tmat_atom_', iatom, '_energ_', ie, '.dat'
+ open (888888, file=trim(filename), form='formatted')
+ write (888888, '(A,I9,A,I9,A,2ES15.7)') '# dimension: lmmaxd=', lmsize, ' lmmaxd=', lmsize, ' ; ERYD=', eryd
+ write (888888, '(2ES25.16)') tmat%tmat(:, :)
+ close (888888)
+end if
+
!#######################################################
! If spin-orbit coupling is used the left solution of the
! Hamiltonian is non-trivial and needs to be calculated explicitly
@@ -563,8 +573,8 @@ if ((kspinorbit==1).and.calcleft) then
! ------------> watch out here changed the order for left and right solution <-----------
jlk_index, hlk2, jlk2, hlk, jlk, GMATPREFACTOR, '1', '1', '0', use_sratrick, tmattemp)
if (nsra==2) then
- wavefunction%RLLleft(lmsize+1:,:,:,1)=wavefunction%RLLleft(lmsize+1:,:,:,1)/(cvlight)
- wavefunction%SLLleft(lmsize+1:,:,:,1)=wavefunction%SLLleft(lmsize+1:,:,:,1)/(cvlight)
+ wavefunction%RLLleft(lmsize+1:,:,:,1) = wavefunction%RLLleft(lmsize+1:,:,:,1)/(cvlight)
+ wavefunction%SLLleft(lmsize+1:,:,:,1) = wavefunction%SLLleft(lmsize+1:,:,:,1)/(cvlight)
end if
if ( config_testflag('tmatdebug') ) then
diff --git a/source/KKRimp/convol.f b/source/KKRimp/convol.f
index b3883bdd4..d8bee24e7 100644
--- a/source/KKRimp/convol.f
+++ b/source/KKRimp/convol.f
@@ -4,7 +4,7 @@
!>
!> Calculate convolution of potential with shapefunction.
!-------------------------------------------------------------------------------
- MODULE MOD_CONVOL
+ MODULE mod_convol_kkrimp
CONTAINS
!-------------------------------------------------------------------------------
!> Summary: Driver routine for the convolution module
@@ -191,4 +191,4 @@ C COPY THE PART INSIDE THE MT SPHERE
RETURN
END SUBROUTINE
- END MODULE MOD_CONVOL
+ END MODULE mod_convol_kkrimp
diff --git a/source/KKRimp/ecoub.f b/source/KKRimp/ecoub.f
index 8b7f9cee2..21d8f3b89 100644
--- a/source/KKRimp/ecoub.f
+++ b/source/KKRimp/ecoub.f
@@ -4,7 +4,7 @@
!> Calculate the electrostatic potential-energies without the
!> electron-nuclear interaction in the cell itself.
!-------------------------------------------------------------------------------
- MODULE MOD_ECOUB
+ MODULE mod_ecoub_kkrimp
CONTAINS
!-------------------------------------------------------------------------------
!> Summary: Coulomb hartree energy
@@ -250,4 +250,4 @@ c
9010 FORMAT (10x,' generalized madelung pot. for atom',1x,i3,1x,
+ ': ',1p,d14.6)
END SUBROUTINE
- END MODULE MOD_ECOUB
+ END MODULE mod_ecoub_kkrimp
diff --git a/source/KKRimp/epotinb.f b/source/KKRimp/epotinb.f
index a58771547..a54ac0dd1 100644
--- a/source/KKRimp/epotinb.f
+++ b/source/KKRimp/epotinb.f
@@ -4,7 +4,7 @@
!>
!> Calculate the energy of the input potential: Int V(r) rho(r) d^3r
!> ---------------------------------------------------
- MODULE MOD_EPOTINB
+ MODULE mod_epotinb_kkrimp
CONTAINS
!-------------------------------------------------------------------------------
!> Summary: Calculates energy of the input potential
@@ -226,4 +226,4 @@ c
90 CONTINUE ! IATOM = 1,NATYP
END SUBROUTINE
- END MODULE MOD_EPOTINB
+ END MODULE mod_epotinb_kkrimp
diff --git a/source/KKRimp/espcb.f b/source/KKRimp/espcb.f
index 6d44e021b..7ca475d20 100644
--- a/source/KKRimp/espcb.f
+++ b/source/KKRimp/espcb.f
@@ -5,7 +5,7 @@
!> Calculate the core contribution of the single particle energies
!> l and spin dependent.
!-------------------------------------------------------------------------------
- MODULE MOD_ESPCB
+ MODULE mod_espcb_kkrimp
CONTAINS
!-------------------------------------------------------------------------------
!> Summary: Collects single-particle core energy
@@ -95,4 +95,4 @@ c
30 CONTINUE
40 CONTINUE
END SUBROUTINE
- END MODULE MOD_ESPCB
+ END MODULE mod_espcb_kkrimp
diff --git a/source/KKRimp/etotb1.f90 b/source/KKRimp/etotb1.f90
index 61691dffb..325ff6738 100644
--- a/source/KKRimp/etotb1.f90
+++ b/source/KKRimp/etotb1.f90
@@ -4,7 +4,7 @@
!>
!> Calculate the total energy of the cluster.
!-------------------------------------------------------------------------------
-MODULE MOD_ETOTB1
+MODULE mod_etotb1_kkrimp
CONTAINS
!-------------------------------------------------------------------------------
!> Summary: Collects total energy of cluster
@@ -186,4 +186,4 @@ MODULE MOD_ETOTB1
99021 FORMAT (3X,' including LDA+U correction :',F15.8)
99022 FORMAT (3X,70('-'))
END SUBROUTINE
-END MODULE MOD_ETOTB1
+END MODULE mod_etotb1_kkrimp
diff --git a/source/KKRimp/initldau.F b/source/KKRimp/initldau.F
index bf7bf5550..dee70d056 100644
--- a/source/KKRimp/initldau.F
+++ b/source/KKRimp/initldau.F
@@ -1,5 +1,5 @@
C*==initldau.f processed by SPAG 6.05Rc at 15:27 on 7 Mar 2003
- MODULE mod_initldau
+ MODULE mod_initldau_kkrimp
CONTAINS
!-------------------------------------------------------------------------------
@@ -497,4 +497,4 @@ C
END FUNCTION GAUNTC1
- END MODULE mod_initldau
+ END MODULE mod_initldau_kkrimp
diff --git a/source/KKRimp/interpolatecell.f90 b/source/KKRimp/interpolatecell.f90
index fdaf125f8..a8cb8b1dd 100644
--- a/source/KKRimp/interpolatecell.f90
+++ b/source/KKRimp/interpolatecell.f90
@@ -111,9 +111,16 @@ if ( config%rmin< -1.0D-10 ) then
rmin=cell%rmesh(2) ! because cell%rmesh(1) is always 0!
end if
-rval=0
-fac=config%npan_logfac !4.0D0/3.0D0
-ishift=0
+rval = 0
+if (config%npan_logfac<0) then
+ ! this is the same behavior as in the host code
+ ! this is also the (new) default bahavior
+ fac = (rmax/rmin)**(1.d0/config%npan_log)
+else
+ ! old behavior: read npan_logfac from config.cfg (old default was 2)
+ fac = config%npan_logfac !4.0D0/3.0D0
+end if
+ishift = 0
! the old mesh has a discontinuity where the non-spherical mesh is set to
diff --git a/source/KKRimp/kkrflex.F90 b/source/KKRimp/kkrflex.F90
index 29225bbac..8b5a851c8 100644
--- a/source/KKRimp/kkrflex.F90
+++ b/source/KKRimp/kkrflex.F90
@@ -28,28 +28,28 @@ program kkrflex
use mod_gauntharmonics, only: gauntharmonics_set
! use mod_gauntharmonics_test, only: gauntharmonics_set_test
use mod_calctmat
- use mod_rhocore
+ use mod_rhocore_kkrimp
use mod_gauntshape, only: gen_gauntshape
use arrayparams, only: arrayparams_set
use mod_energyloop
- use mod_rhototb
+ use mod_rhototb_kkrimp
use mod_preconditioning
use mod_mpienergy, only: mpienergy_distribute
use mod_vinters2010
- use mod_vintras
- use mod_convol
- use MOD_MIXSTR
+ use mod_vintras_kkrimp
+ use mod_convol_kkrimp
+ use mod_mixstr_kkrimp
use mod_mixbroyden
- use mod_vxcdrv, only: vxcdrv
- use mod_rites
- use mod_epotinb
- use mod_ESPCB
- use mod_ECOUB
- use mod_etotb1
- use mod_wrmoms
+ use mod_vxcdrv_kkrimp, only: vxcdrv
+ use mod_rites_kkrimp
+ use mod_epotinb_kkrimp
+ use mod_espcb_kkrimp
+ use mod_ecoub_kkrimp
+ use mod_etotb1_kkrimp
+ use mod_wrmoms_kkrimp
use mod_calcforce
use mod_utrafo
- use mod_initldau ! lda+u
+ use mod_initldau_kkrimp ! lda+u
use mod_calcwldau ! lda+u
use mod_averagewldau ! lda+u
diff --git a/source/KKRimp/mixstr.f90 b/source/KKRimp/mixstr.f90
index 97b113c9f..b80f3482a 100644
--- a/source/KKRimp/mixstr.f90
+++ b/source/KKRimp/mixstr.f90
@@ -1,4 +1,4 @@
- MODULE MOD_MIXSTR
+ MODULE mod_mixstr_kkrimp
CONTAINS
! c 13.10.95 ***************************************************************
!-------------------------------------------------------------------------------
@@ -187,4 +187,4 @@
9050 FORMAT (' ITERATION',I4,' average rms-error : v+ + v- = ', &
1p,d11.4)
END SUBROUTINE
- END MODULE
+ END MODULE mod_mixstr_kkrimp
diff --git a/source/KKRimp/rhocore.f90 b/source/KKRimp/rhocore.f90
index d1c952c22..b48686479 100644
--- a/source/KKRimp/rhocore.f90
+++ b/source/KKRimp/rhocore.f90
@@ -1,4 +1,4 @@
-MODULE MOD_RHOCORE
+MODULE mod_rhocore_kkrimp
CONTAINS
!------------------------------------------------------------------------------------
@@ -157,4 +157,4 @@ MODULE MOD_RHOCORE
END SUBROUTINE RHOCORE
-END MODULE MOD_RHOCORE
+END MODULE mod_rhocore_kkrimp
diff --git a/source/KKRimp/rhototb.f90 b/source/KKRimp/rhototb.f90
index 60f769225..d41d333da 100644
--- a/source/KKRimp/rhototb.f90
+++ b/source/KKRimp/rhototb.f90
@@ -1,4 +1,4 @@
-MODULE MOD_RHOTOTB
+MODULE mod_rhototb_kkrimp
CONTAINS
!-------------------------------------------------------------------------
@@ -224,4 +224,4 @@ MODULE MOD_RHOTOTB
END SUBROUTINE RHOTOTB
-END MODULE MOD_RHOTOTB
+END MODULE mod_rhototb_kkrimp
diff --git a/source/KKRimp/rites.f90 b/source/KKRimp/rites.f90
index 292314b86..ffc523f9a 100644
--- a/source/KKRimp/rites.f90
+++ b/source/KKRimp/rites.f90
@@ -1,4 +1,4 @@
-MODULE MOD_RITES
+MODULE mod_rites_kkrimp
CONTAINS
!---------------------------------------------------------------------
!> Summary: Writes the potential file
@@ -250,4 +250,4 @@ MODULE MOD_RITES
9060 FORMAT (10i5)
9070 FORMAT (1p,4d20.13)
END SUBROUTINE
- END MODULE MOD_RITES
+ END MODULE mod_rites_kkrimp
diff --git a/source/KKRimp/type_config.f90 b/source/KKRimp/type_config.f90
index 367da2a5f..03e8ba662 100644
--- a/source/KKRimp/type_config.f90
+++ b/source/KKRimp/type_config.f90
@@ -8,83 +8,72 @@
!------------------------------------------------------------------------------------
module type_config
-! -------------------------
-! test and run flags
-! -------------------------
-integer, parameter :: dim_flags = 20 !! dimension of testflag and runflag array
-character(len=20),dimension(dim_flags) :: testflag = '' !! testflag array
-character(len=20),dimension(dim_flags) :: runflag = '' !! runflag array
-
-TYPE :: CONFIG_TYPE
-
-! -------------------------
-! selfconsistency
-! -------------------------
- integer :: icst = 4 !! number of born iterations
- integer :: ins = 1 !! non-spherical calculation =1 full pot, =0 asa
- integer :: kvrel = 1 !! option for the scalar relativistic approximation (=1 sets nsra to 2)
- integer :: nsra = 2 !! option for the scalar relativistic approximation (=2 for sra)
- integer :: nspin = 2 !! number of spins
- integer :: kte = 1 !!
-! integer :: kxc = 2
- character(len=20) :: modeexcorr = 'LDA' !! exchange correlation mode
- integer :: kshape = 1 !! = ins
- integer :: kspinorbit = 0 !! spin-orbit coupling
- integer :: ncoll = 0 !! non-collinear calculation
- ! changed default value to save the first 20 wavefunctions. This needs up to
- ! 1GB of additional memory, which should usually be available. By using the
- ! keyword 'WAVEFUNC_RECALC_THRESHHOLD' in the inputcard this can be modified.
- !integer :: wavefunc_recalc_threshhold=0
- integer :: wavefunc_recalc_threshhold=20 !! Number of stored wavefunctions
-! -------------------------
-!
-! -------------------------
- integer :: npan_log = 40 !! number of panels in the log region
- integer :: npan_eq = 40 !! number of panels in the equidistant region
- integer :: ncheb = 16 !! probably number of chebyshev nodes
- double precision :: npan_logfac = 2.0D0 !! factor for the generation of the log mesh
-real(kind=8) :: rmin = -1.0D0 !! first point of the new radial mesh
-real(kind=8) :: rlogpan = 1.0D0 !! radius of the log panel
-
-
- INTEGER :: SCFSTEPS = 1 !! number of iterations
-! -------------------------
-! switch for the calculation of different properties
-! -------------------------
-
- integer :: calcforce= 0 !! calculate the force
- integer :: calcorbitalmoment= 0 !! calculate the orbital moments
- integer :: calcJijmat = 0 !! calculate the magnetic exchange interactions
-
-
- integer :: hfield_apply_niter=0 !! number of iterations for a magnetic field (should only be used to force a spin splitting)
- real(kind=8) :: hfield=0.0D0 !! magnitude of the magnetic field
-
- integer :: hfield_apply_niter2=0 !! number of iterations for a asymmetric magnetic field
- real(kind=8) :: hfield2(2)=0.0D0 !! asymmetric magnetic field for the two spin channels
-
-
-! -------------------------
-! mixing
-! -------------------------
-integer :: imix = 2 !! mixing scheme, imix=2 (straight), 3 (broy1), 4 (broy2), 5 (anderson)
-integer :: NSIMPLEMIXFIRST = 0 !! number of initial simple mixing steps
-integer :: IMIXSPIN = 0 !! spin mixing (0 straight, 1 broyden)
-real(kind=8) :: SPINMIXFAC = 1.0D0 !! spin mixing factor
-integer :: spinmixbound=99999
-
-real(kind=8) :: mixfac = 0.1 !! mixing factor
-real(kind=8) :: fcm = 2.0 !!
-real(kind=8) :: qbound = 1d-8 !!
-real(kind=8) :: qbound_ldau = 1d-4 !! qbound for mixing of ldau potential (see calcwldau)
-integer :: itdbry = 40 !! number of iterations which are used for the broyden mixing
-! -------------------------
-! lattice relaxation
-! -------------------------
-integer :: lattice_relax = 0 !!
-
-
-
- END TYPE CONFIG_TYPE
+ ! -------------------------
+ ! test and run flags
+ ! -------------------------
+ integer, parameter :: dim_flags = 20 !! dimension of testflag and runflag array
+ character(len=20),dimension(dim_flags) :: testflag = '' !! testflag array
+ character(len=20),dimension(dim_flags) :: runflag = '' !! runflag array
+
+ TYPE :: config_type
+
+ ! -------------------------
+ ! selfconsistency
+ ! -------------------------
+ integer :: icst = 4 !! number of born iterations
+ integer :: ins = 1 !! non-spherical calculation =1 full pot, =0 asa
+ integer :: kvrel = 1 !! option for the scalar relativistic approximation (=1 sets nsra to 2)
+ integer :: nsra = 2 !! option for the scalar relativistic approximation (=2 for sra)
+ integer :: nspin = 2 !! number of spins
+ integer :: kte = 1 !!
+ character(len=20) :: modeexcorr = 'LDA' !! exchange correlation mode
+ integer :: kshape = 1 !! = ins
+ integer :: kspinorbit = 0 !! spin-orbit coupling
+ integer :: ncoll = 0 !! non-collinear calculation
+ ! changed default value to save the first 20 wavefunctions. This needs up to
+ ! 1GB of additional memory, which should usually be available. By using the
+ ! keyword 'WAVEFUNC_RECALC_THRESHHOLD' in the inputcard this can be modified.
+ integer :: wavefunc_recalc_threshhold=20 !! Number of stored wavefunctions
+ ! -------------------------
+ !
+ ! -------------------------
+ integer :: npan_log = 40 !! number of panels in the log region
+ integer :: npan_eq = 40 !! number of panels in the equidistant region
+ integer :: ncheb = 16 !! probably number of chebyshev nodes
+ real(kind=8) :: npan_logfac = -1.0D0 !! factor for the generation of the log mesh (-1 defaults to the same behavior as in the host code)
+ real(kind=8) :: rmin = -1.0D0 !! first point of the new radial mesh
+ real(kind=8) :: rlogpan = 1.0D0 !! radius of the log panel
+
+ ! -------------------------
+ ! switch for the calculation of different properties
+ ! -------------------------
+ integer :: calcforce= 0 !! calculate the force
+ integer :: calcorbitalmoment= 0 !! calculate the orbital moments
+ integer :: calcJijmat = 0 !! calculate the magnetic exchange interaction
+ integer :: hfield_apply_niter=0 !! number of iterations for a magnetic field (should only be used to force a spin splitting)
+ real(kind=8) :: hfield=0.0D0 !! magnitude of the magnetic field
+ integer :: hfield_apply_niter2=0 !! number of iterations for a asymmetric magnetic field
+ real(kind=8) :: hfield2(2)=0.0D0 !! asymmetric magnetic field for the two spin channels
+
+ ! -------------------------
+ ! mixing
+ ! -------------------------
+ integer :: SCFSTEPS = 1 !! number of iterations
+ integer :: imix = 2 !! mixing scheme, imix=2 (straight), 3 (broy1), 4 (broy2), 5 (anderson)
+ integer :: NSIMPLEMIXFIRST = 0 !! number of initial simple mixing steps
+ integer :: IMIXSPIN = 0 !! spin mixing (0 straight, 1 broyden)
+ real(kind=8) :: SPINMIXFAC = 1.0D0 !! spin mixing factor
+ integer :: spinmixbound = 99999 !!
+ real(kind=8) :: mixfac = 0.1 !! mixing factor
+ real(kind=8) :: fcm = 2.0 !!
+ real(kind=8) :: qbound = 1d-8 !!
+ real(kind=8) :: qbound_ldau = 1d-4 !! qbound for mixing of ldau potential (see calcwldau)
+ integer :: itdbry = 40 !! number of iterations which are used for the broyden mixing
+ ! -------------------------
+ ! lattice relaxation
+ ! -------------------------
+ integer :: lattice_relax = 0 !!
+
+ END TYPE config_type
end module type_config
diff --git a/source/KKRimp/vintras.f90 b/source/KKRimp/vintras.f90
index 1ae9d420a..5fc4ba0da 100644
--- a/source/KKRimp/vintras.f90
+++ b/source/KKRimp/vintras.f90
@@ -1,4 +1,4 @@
-module mod_vintras
+module mod_vintras_kkrimp
contains
@@ -201,4 +201,4 @@ contains
end subroutine vintras
-end module mod_vintras
+end module mod_vintras_kkrimp
diff --git a/source/KKRimp/vxcdrv.f90 b/source/KKRimp/vxcdrv.f90
index cb6d9389d..360076322 100644
--- a/source/KKRimp/vxcdrv.f90
+++ b/source/KKRimp/vxcdrv.f90
@@ -6,7 +6,7 @@
!> appropriate subroutines depending on the type of exchange correlation potential
!> indicated in the `inputcard`
!------------------------------------------------------------------------------------
- MODULE MOD_VXCDRV
+ MODULE mod_vxcdrv_kkrimp
CONTAINS
! call vxcdrv(energyparts%exc,config%kte,config%kxc,nspin,natom,density, &
! vpot_out, cell,config%kshape,gauntshape, shapefun,lmaxd, &
@@ -165,4 +165,4 @@
END SUBROUTINE VXCDRV
- END MODULE MOD_VXCDRV
+ END MODULE mod_vxcdrv_kkrimp
diff --git a/source/KKRimp/wrmoms.f90 b/source/KKRimp/wrmoms.f90
index 073c1a047..bab7d3ba9 100644
--- a/source/KKRimp/wrmoms.f90
+++ b/source/KKRimp/wrmoms.f90
@@ -3,7 +3,7 @@
!> Author:
!> Write charges and magnetic and orbital moments to file. The output is l-decomposed
!------------------------------------------------------------------------------------
- MODULE MOD_WRMOMS
+ MODULE mod_wrmoms_kkrimp
CONTAINS
!-------------------------------------------------------------------------------
@@ -154,4 +154,4 @@
99006 FORMAT (' m_orb spin dn spin up')
END SUBROUTINE WRMOMS
- END MODULE MOD_WRMOMS
+ END MODULE mod_wrmoms_kkrimp
diff --git a/source/common/runoptions.F90 b/source/common/runoptions.F90
index c254f4d60..47a17bf93 100644
--- a/source/common/runoptions.F90
+++ b/source/common/runoptions.F90
@@ -121,6 +121,7 @@ module mod_runoptions
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
+ logical :: write_tmat_all= .false. !! write out the tmat for all atoms and energies
!some old run and test options have been removed:
! 'atptshft': replaced by presence or absence of IVSHIFT in inputcard
@@ -243,6 +244,7 @@ module mod_runoptions
call set_runoption(calc_wronskian , '<calc_wronskian>' , '<wronskian>')
call set_runoption(use_broyden_spinmix , '<use_broyden_spinmix>' , '<bryspinmix>')
call set_runoption(write_angles_alliter , '<write_angles_alliter>')
+ call set_runoption(write_tmat_all , '<write_tmat_all>')
end subroutine read_runoptions
@@ -786,6 +788,7 @@ module mod_runoptions
call mpi_bcast(calc_wronskian , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(use_broyden_spinmix , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(write_angles_alliter , 1, mpi_logical, master, mpi_comm_world, ierr)
+ call mpi_bcast(write_tmat_all , 1, mpi_logical, master, mpi_comm_world, ierr)
end subroutine bcast_runoptions
#endif
@@ -901,6 +904,7 @@ module mod_runoptions
write(iounit, '(A35,1x,1L,3x,A)') '<calc_wronskian>=', calc_wronskian, "calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)"
write(iounit, '(A35,1x,1L,3x,A)') '<use_broyden_spinmix>=', use_broyden_spinmix, "use broyden spin mixing for noncollinear angles"
write(iounit, '(A35,1x,1L,3x,A)') '<write_angles_alliter>=', write_angles_alliter, "write out noncollinear angles for all iterations"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_tmat_all>=', write_tmat_all, "write out the tmat for all energies and all atoms"
end subroutine print_runoptions
--
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