From 5657597900ba905944c0333c34949ebad3334725 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 17 Jul 2020 21:18:10 +0200
Subject: [PATCH] Introduced psi_det_tmp

---
 src/wf.irp.f | 37 +++++++++++++++++++++++--------------
 1 file changed, 23 insertions(+), 14 deletions(-)

diff --git a/src/wf.irp.f b/src/wf.irp.f
index 86c1b64..4625193 100644
--- a/src/wf.irp.f
+++ b/src/wf.irp.f
@@ -95,7 +95,7 @@ BEGIN_PROVIDER [ double precision, det_coef_matrix_dense, (det_alpha_num, det_be
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ integer, det_num ]
+ BEGIN_PROVIDER [ integer, det_num ]
   implicit none
   BEGIN_DOC
   ! Number of Det_a x Det_b products. The determinant basis set is reduced with
@@ -107,8 +107,11 @@ BEGIN_PROVIDER [ integer, det_num ]
   double precision :: d_alpha(det_alpha_num), d_beta (det_beta_num)
   integer :: i_alpha(det_alpha_num), i_beta(det_beta_num)
   integer :: iorder(max(det_alpha_num,det_beta_num))
+  integer*8, allocatable ::  psi_det_tmp(:,:)
   double precision :: t, norm
 
+  allocate (psi_det_tmp (N_int,max(det_alpha_num,det_beta_num)))
+
   t = ci_threshold
 
   ! Compute the norm of the alpha and beta determinants
@@ -136,7 +139,7 @@ BEGIN_PROVIDER [ integer, det_num ]
   call isort(i_alpha,iorder,det_alpha_num)
 
   i=det_alpha_num
-  do while (i > 0) 
+  do while (i > 0)
     if (i_alpha(i) <= det_alpha_num) then
       det_alpha_num = i
       exit
@@ -146,9 +149,12 @@ BEGIN_PROVIDER [ integer, det_num ]
   enddo
 
   do i=1,det_alpha_num
-    psi_det_alpha(:,i) = psi_det_alpha(:,iorder(i))
+    psi_det_tmp(:,i) = psi_det_alpha(:,iorder(i))
     i_alpha(iorder(i)) = i
   enddo
+  do i=1,det_alpha_num
+    psi_det_alpha(:,i) = psi_det_tmp(:,i)
+  enddo
 
   ! Reorder beta determinants
   do i=1,det_beta_num
@@ -163,7 +169,7 @@ BEGIN_PROVIDER [ integer, det_num ]
 
 
   i=det_beta_num
-  do while (i > 0) 
+  do while (i > 0)
     if (i_beta(i) <= det_beta_num) then
       det_beta_num = i
       exit
@@ -173,11 +179,15 @@ BEGIN_PROVIDER [ integer, det_num ]
   enddo
 
   do i=1,det_beta_num
-    psi_det_beta(:,i) = psi_det_beta(:,iorder(i))
+    psi_det_tmp(:,i) = psi_det_beta(:,iorder(i))
     i_beta(iorder(i)) = i
   enddo
+  do i=1,det_beta_num
+    psi_det_beta(:,i) = psi_det_tmp(:,i)
+  enddo
+  deallocate(psi_det_tmp)
+
 
-      
   ! Apply the threshold to the wave function
   l = 1
   norm = 0.d0
@@ -219,13 +229,13 @@ END_PROVIDER
   ! Number of alpha and beta determinants
   END_DOC
   integer                        :: mod_align
-  det_alpha_num_8 = max(4,mod_align(det_alpha_num)) ! 
+  det_alpha_num_8 = max(4,mod_align(det_alpha_num)) !
   det_beta_num_8  = max(4,mod_align(det_beta_num))  ! Used in 4x unrolling
 END_PROVIDER
 
 
 BEGIN_PROVIDER [ double precision, ci_threshold ]
-  
+
   implicit none
   BEGIN_DOC
   ! Threshold on absolute value of the CI coefficients of the wave functioE
@@ -233,7 +243,7 @@ BEGIN_PROVIDER [ double precision, ci_threshold ]
   ci_threshold = 0.d0
   call get_simulation_ci_threshold(ci_threshold)
   call dinfo(irp_here,'ci_threshold',ci_threshold)
-  
+
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer*8, psi_det_alpha, (N_int,det_alpha_num) ]
@@ -335,19 +345,19 @@ subroutine list_to_bitstring( string, list, n_elements, Nint)
   integer*8, intent(out)         :: string(Nint)
   integer, intent(in)            :: list(Nint*64)
   integer, intent(in)            :: n_elements
-  
-  
+
+
   integer                        :: i, j
   integer                        :: ipos, iint
 
-  ! 
+  !
   !                                       <== ipos ==>
   !                                                  |
   !                                                  v
   !string :|------------------------|-------------------------|------------------------|
   !        <====      64       ====> <====      64       ====> <====      64       ====>
   !        {        iint            } {         iint         } {         iint         }
-  ! 
+  !
 
   string = 0_8
 
@@ -366,7 +376,6 @@ BEGIN_PROVIDER [ integer, det_alpha_order, (det_alpha_num) ]
  ! Order in which to compute the alhpa determinants
  END_DOC
  integer :: i
-! double precision :: tmp(det_alpha_num)
  do i=1,det_alpha_num
    det_alpha_order(i) = i
  enddo