From c39393731aaeb0854b0ef6881f0e87bfdc577d13 Mon Sep 17 00:00:00 2001
From: ruess <p.ruessmann@fz-juelich.de>
Date: Tue, 3 Aug 2021 15:57:34 +0200
Subject: [PATCH] Activate potential writeout with '<write_BdG_tests>= T' input
---
source/KKRhost/rhovalnew.F90 | 4 ++--
source/KKRhost/tmat_newsolver.F90 | 21 +++++++++------------
2 files changed, 11 insertions(+), 14 deletions(-)
diff --git a/source/KKRhost/rhovalnew.F90 b/source/KKRhost/rhovalnew.F90
index 6ebde86ad..c905ee550 100644
--- a/source/KKRhost/rhovalnew.F90
+++ b/source/KKRhost/rhovalnew.F90
@@ -602,8 +602,8 @@ contains
alphall = czero
! faster calculation of RLLLEFT and SLLLEFT.
if (.not.set_cheby_nospeedup .and. .not. (calc_exchange_couplings .or. write_pkkr_operators)) then
- call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith),ullleft(:,:,:,ith), rllleft(:,:,:,ith), tmattemp, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, &
- jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', use_sratrick, alphall)
+ call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), ullleft(:,:,:,ith), rllleft(:,:,:,ith), tmattemp, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, &
+ jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', use_sratrick, alphall)
call sll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), sllleft(:,:,:,ith), ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, &
hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', use_sratrick)
else
diff --git a/source/KKRhost/tmat_newsolver.F90 b/source/KKRhost/tmat_newsolver.F90
index 5927d9523..25e34fcb0 100644
--- a/source/KKRhost/tmat_newsolver.F90
+++ b/source/KKRhost/tmat_newsolver.F90
@@ -214,15 +214,14 @@ contains
! set up the non-spherical ll' matrix for potential VLL' (done in VLLMAT)
call vllmat(1, nrmaxd, irmdnew, lmmax0d, lmmaxd, vnspll0, vins, lmpot, cleb, icleb, iend, nspin/(nspin-korbit), zat, rnew, use_sratrick, ncleb)
-#ifdef CPP_BdG
! test writeout of VNSPLL1
if (write_BdG_tests) then
- open (7352834, file='vnspll.txt', form='formatted')
+ write (filename, '(A,I0.3,A)') 'vnspll_', i1, '.txt'
+ open (7352834, file=trim(filename), form='formatted')
write (7352834, '(A,3I9)') '# lmmaxd,lmmaxd,IRMDNEW=', lmmaxd, lmmaxd, irmdnew
- write (7352834, '(2ES25.16)') vnspll0(:, :, :)
+ write (7352834, '(2ES25.9)') vnspll0(:, :, :)
close (7352834)
end if
-#endif
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LDAU
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
@@ -356,15 +355,14 @@ contains
#ifdef CPP_OMP
!$omp critical
#endif
-#ifdef CPP_BdG
! test writeout of VNSPLL1
if (write_BdG_tests) then
- open (7352834, file='vnspll_SOC.txt', form='formatted')
+ write (filename, '(A,I0.3,A,I0.3,A)') 'vnspll_SOC_', i1, '_energ_', ie, '.txt'
+ open (7352834, file=trim(filename), form='formatted')
write (7352834, '(A,3I9)') '# lmmaxd,lmmaxd,IRMDNEW=', lmmaxd, lmmaxd, irmdnew
- write (7352834, '(2ES25.16)') vnspll1(:, :, :, ith)
+ write (7352834, '(2ES25.9)') vnspll1(:, :, :, ith)
close (7352834)
end if
-#endif
#ifdef CPP_OMP
!$omp end critical
#endif
@@ -387,19 +385,18 @@ contains
#ifdef CPP_OMP
!$omp critical
#endif
-#ifdef CPP_BdG
! test writeout of VNPSLL
if (write_BdG_tests) then
- open (7352834, file='vnspll_sra.txt', form='formatted')
+ write (filename, '(A,I0.3,A,I0.3,A)') 'vnspll_sra_', i1, '_energ_', ie, '.txt'
+ open (7352834, file=trim(filename), form='formatted')
if (nsra==2) then
write (7352834, '(A,3I9)') '# 2*lmmaxd,2*lmmaxd,IRMDNEW=', 2*lmmaxd, 2*lmmaxd, irmdnew
else
write (7352834, '(A,3I9)') '# lmmaxd,lmmaxd,IRMDNEW=', lmmaxd, lmmaxd, irmdnew
end if
- write (7352834, '(2ES25.16)') vnspll(:, :, :, ith)
+ write (7352834, '(2ES25.9)') vnspll(:, :, :, ith)
close (7352834)
end if
-#endif
#ifdef CPP_OMP
!$omp end critical
#endif
--
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