From 1934962ecb5311e17bf6dd7825ed29dac43939e9 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= <p.ruessmann@fz-juelich.de>
Date: Mon, 25 Jul 2022 14:18:01 +0200
Subject: [PATCH] Fix running OPERATORS test
---
source/KKRhost/tmat_newsolver.F90 | 48 +++++++++++++++++++---
tests/KKRhost/tools/test_verify_results.py | 14 +++----
2 files changed, 49 insertions(+), 13 deletions(-)
diff --git a/source/KKRhost/tmat_newsolver.F90 b/source/KKRhost/tmat_newsolver.F90
index febfd4c06..b2f1c1bf2 100644
--- a/source/KKRhost/tmat_newsolver.F90
+++ b/source/KKRhost/tmat_newsolver.F90
@@ -633,10 +633,11 @@ contains
!----------------------------------------------------------------------------
! Calculate the left-hand side solution
!----------------------------------------------------------------------------
- if ( t_dtmatjij_at%calculate .or. (t_wavefunctions%isave_wavefun(i1,ie)>0 .and. &
- (t_wavefunctions%save_rllleft .or. t_wavefunctions%save_sllleft)) .or. &
- ((write_rhoq_input .and. ie==2) .and. (i1==mu0)) .or. & ! rhoqtest
- calc_exchange_couplings .or. write_pkkr_operators .or. calc_wronskian ) then ! MdSD: seems to make more sense to check here than below
+ if ( calculate_left(i1, ie) .or. &
+ t_dtmatjij_at%calculate .or. &
+ ((write_rhoq_input .and. ie==2) .and. (i1==mu0)) & ! rhoqtest
+ ) then ! MdSD: seems to make more sense to check here than below
+
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Calculate the left-hand side solution this needs to be done for the
! calculation of t-matrices for Jij tensor or if wavefunctions should be saved
@@ -983,7 +984,7 @@ contains
sll = czero
! Left regular and irregular wavefunctions (used here only in case of XCPL or saving of left wavefunctions)
- if (calc_exchange_couplings .or. (t_wavefunctions%save_rllleft .or. t_wavefunctions%save_sllleft .or. write_rhoq_input) .or. calc_wronskian) then
+ if (calculate_left(1,1)) then
allocate (rllleft(nsra*lmmaxd,lmmaxd,irmdnew,0:nth-1), stat=i_stat)
call memocc(i_stat, product(shape(rllleft))*kind(rllleft), 'RLLLEFT', 'allocate_locals_tmat_newsolver')
rllleft = czero
@@ -1065,7 +1066,7 @@ contains
deallocate (sll, stat=i_stat)
call memocc(i_stat, -product(shape(sll))*kind(sll), 'SLL', 'allocate_locals_tmat_newsolver')
- if (calc_exchange_couplings .or. (t_wavefunctions%save_rllleft .or. t_wavefunctions%save_sllleft .or. write_rhoq_input)) then
+ if (calculate_left(1,1)) then
deallocate (rllleft, stat=i_stat)
call memocc(i_stat, -product(shape(rllleft))*kind(rllleft), 'RLLLEFT', 'allocate_locals_tmat_newsolver')
deallocate (sllleft, stat=i_stat)
@@ -1102,4 +1103,39 @@ contains
end subroutine allocate_locals_tmat_newsolver
+
+ !-------------------------------------------------------------------------------
+ !> Summary: Helper function which tells if the left wave functions are needed
+ !> calculation
+ !> Author: Philipp Ruessmann
+ !> Category: single-site, profiling, KKRhost
+ !> Deprecated: False
+ !>
+ !-------------------------------------------------------------------------------
+ logical function calculate_left(i1, ie)
+
+ use :: mod_save_wavefun, only: t_wavefunctions
+ use :: mod_runoptions, only: calc_wronskian, write_pkkr_operators, calc_exchange_couplings, write_rhoq_input
+ use :: mod_types, only: type_dtmatjijdij
+ implicit None
+ integer, intent(in) :: i1, ie
+
+ calculate_left = .false.
+ if ( calc_exchange_couplings &
+ .or. &
+ write_pkkr_operators &
+ .or. &
+ calc_wronskian &
+ ) then
+ calculate_left = .true.
+ end if
+
+ if ( (t_wavefunctions%save_rllleft .or. t_wavefunctions%save_sllleft) ) then
+ if ( t_wavefunctions%isave_wavefun(i1,ie)>0 ) calculate_left = .true.
+ end if
+
+ return
+
+ end function calculate_left
+
end module mod_tmatnewsolver
diff --git a/tests/KKRhost/tools/test_verify_results.py b/tests/KKRhost/tools/test_verify_results.py
index 7c1edf73c..dd042764b 100644
--- a/tests/KKRhost/tools/test_verify_results.py
+++ b/tests/KKRhost/tools/test_verify_results.py
@@ -72,9 +72,9 @@ class Test_features():
fname = 'TBkkr_rhod.txt'
num, text = read_file(path+fname)
num_ref, text_ref = read_file(path0+fname)
- assert std(abs(num-num_ref))<10**-14
- assert mean(abs(num-num_ref))<10**-14
- assert abs(num-num_ref).max()<5*10**-13
+ assert std(abs(num-num_ref))<1e-14
+ assert mean(abs(num-num_ref))<1e-14
+ assert abs(num-num_ref).max()<1e-12
assert set(text)-set(text_ref)==set()
# compare output of OPERATOR for host and for impurity wavefunctions
for filename in 'TBkkr_rhod.txt TBkkr_torq.txt TBkkr_spinflux.txt'.split():
@@ -93,10 +93,10 @@ class Test_features():
# flatten arrays and take diff
d1 = d1.reshape(-1); d2 = d2.reshape(-1); d01 = d01.reshape(-1); d02 = d02.reshape(-1)
diff1 = d01-d1; diff2 = d02-d2
- assert mean(diff1) < 10**-15
- assert abs(diff1).max() < 10**-15
- assert mean(diff2) < 10**-15
- assert abs(diff2).max() < 10**-15
+ assert mean(diff1) < 1e-14
+ assert abs(diff1).max() < 1e-12
+ assert mean(diff2) < 1e-14
+ assert abs(diff2).max() < 1e-12
def test_11_DTM_GMAT(self):
path = 'test_run11_mpi_1_8/'
--
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