Fix running OPERATORS test

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

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/'