From f84b7091797639cf86da201dc5cd232e03ba75ea Mon Sep 17 00:00:00 2001
From: ruess <p.ruessmann@fz-juelich.de>
Date: Fri, 23 Oct 2020 15:21:29 +0200
Subject: [PATCH] Activate set_gmat_to_zero functionality in rhovalnew (was in
rhoval only)
---
source/KKRhost/rhovalnew.F90 | 6 +++++-
1 file changed, 5 insertions(+), 1 deletion(-)
diff --git a/source/KKRhost/rhovalnew.F90 b/source/KKRhost/rhovalnew.F90
index ac4bc073f..6b12052bb 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, &
- set_cheby_nosoc, disable_print_serialnumber
+ set_cheby_nosoc, 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
@@ -627,6 +627,10 @@ contains
irec = iq + nqdos*(ie_num-1) + nqdos*ie_end*(ispin-1) + nqdos*ie_end*nspin/(1+korbit)*(i1-1)
gmat0(:, :) = t_tgmat%gmat(:, :, irec)
end if
+ if (set_gmat_to_zero) then
+ write(*,*) 'WARNING: setting GMAT to zero! Output density is onsite part only.'
+ gmat0(:, :) = czero
+ end if
#ifdef CPP_OMP
! $omp end critical
#endif
--
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