From 5c769d531c9a6c1335b3df4144f4c1a2a633e44a Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 14 Sep 2018 19:07:55 +0200
Subject: [PATCH] Fixed bug in truncate_wf

---
 src/Determinants/determinants.irp.f | 19 +++++++------------
 src/Determinants/occ_pattern.irp.f  |  3 +++
 src/Determinants/truncate_wf.irp.f  |  4 ++--
 3 files changed, 12 insertions(+), 14 deletions(-)

diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f
index f04a85a5..1e58e262 100644
--- a/src/Determinants/determinants.irp.f
+++ b/src/Determinants/determinants.irp.f
@@ -549,23 +549,18 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
     deallocate (psi_det_save)
     
     allocate (psi_coef_save(ndet,nstates))
-    double precision               :: accu_norm(nstates)
-    accu_norm = 0.d0
+    double precision               :: accu_norm
     do k=1,nstates
+      accu_norm = 0.d0
       do i=1,ndet
-        accu_norm(k) = accu_norm(k) + psicoef(i,k) * psicoef(i,k)
-        psi_coef_save(i,k) = psicoef(i,k)
+        accu_norm = accu_norm + psicoef(i,k) * psicoef(i,k)
       enddo
-      if (accu_norm(k) == 0.d0) then
-        accu_norm(k) = 1.e-12
+      if (accu_norm == 0.d0) then
+        accu_norm = 1.e-12
       endif
-    enddo
-    do k = 1, nstates
-      accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
-    enddo
-    do k=1,nstates
+      accu_norm = 1.d0/dsqrt(accu_norm)
       do i=1,ndet
-        psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
+        psi_coef_save(i,k) = psicoef(i,k) * accu_norm
       enddo
     enddo
     
diff --git a/src/Determinants/occ_pattern.irp.f b/src/Determinants/occ_pattern.irp.f
index 016b546b..f8358a17 100644
--- a/src/Determinants/occ_pattern.irp.f
+++ b/src/Determinants/occ_pattern.irp.f
@@ -256,6 +256,8 @@ BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
  integer :: i,j,k
  integer(bit_kind) :: occ(N_int,2)
  logical :: found
+ !$OMP PARALLEL DO DEFAULT(SHARED) &
+ !$OMP PRIVATE(i,k,j,found,occ)
  do i=1,N_det
     do k = 1, N_int
       occ(k,1) = ieor(psi_det(k,1,i),psi_det(k,2,i))
@@ -276,6 +278,7 @@ BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
       endif
     enddo
  enddo
+ !$OMP END PARALLEL DO
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, weight_occ_pattern, (N_occ_pattern,N_states) ]
diff --git a/src/Determinants/truncate_wf.irp.f b/src/Determinants/truncate_wf.irp.f
index 619489aa..6d5e2c98 100644
--- a/src/Determinants/truncate_wf.irp.f
+++ b/src/Determinants/truncate_wf.irp.f
@@ -39,7 +39,7 @@ subroutine routine
   enddo
  enddo
 
- call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,N_det_max,psi_coef_tmp)
+ call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp)
  
 end
 
@@ -86,6 +86,6 @@ subroutine routine_s2
   enddo
  enddo
 
- call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,N_det_max,psi_coef_tmp)
+ call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp)
  
 end