From 3916394328c9e1e12ee4b6b7dadcd82e7ffa4a9c Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 19 Oct 2015 20:14:47 +0200
Subject: [PATCH] Bug corrected

---
 plugins/QmcChem/.gitignore           |  3 ++-
 plugins/QmcChem/README.rst           |  2 +-
 plugins/QmcChem/target_pt2_qmc.irp.f | 14 +++++++-------
 3 files changed, 10 insertions(+), 9 deletions(-)

diff --git a/plugins/QmcChem/.gitignore b/plugins/QmcChem/.gitignore
index 33dbd026..f2ee8201 100644
--- a/plugins/QmcChem/.gitignore
+++ b/plugins/QmcChem/.gitignore
@@ -22,4 +22,5 @@ irpf90.make
 irpf90_entities
 save_for_qmcchem
 tags
-target_pt2_qmc
\ No newline at end of file
+target_pt2_qmc
+test
\ No newline at end of file
diff --git a/plugins/QmcChem/README.rst b/plugins/QmcChem/README.rst
index 7e942878..916018d1 100644
--- a/plugins/QmcChem/README.rst
+++ b/plugins/QmcChem/README.rst
@@ -70,7 +70,7 @@ Documentation
   Compute an energy when a threshold is applied
 
 
-`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/target_pt2_qmc.irp.f#L1>`_
+`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/test.irp.f#L1>`_
   Undocumented
 
 
diff --git a/plugins/QmcChem/target_pt2_qmc.irp.f b/plugins/QmcChem/target_pt2_qmc.irp.f
index a8950659..e5142a73 100644
--- a/plugins/QmcChem/target_pt2_qmc.irp.f
+++ b/plugins/QmcChem/target_pt2_qmc.irp.f
@@ -47,15 +47,15 @@ program e_curve
     psi_bilinear_matrix_values_save = psi_bilinear_matrix_values(:,1)
     do j=1,n
       i = iorder(j)
-      if (i>0) then
+      if (i<0) then
         do k=1,n_det
-          if (psi_bilinear_matrix_columns(k) == i) then
+          if (psi_bilinear_matrix_columns(k) == -i) then
             psi_bilinear_matrix_values_save(k) = 0.d0
           endif
         enddo
       else
         do k=1,n_det
-          if (psi_bilinear_matrix_rows(k) == -i) then
+          if (psi_bilinear_matrix_rows(k) == i) then
             psi_bilinear_matrix_values_save(k) = 0.d0
           endif
         enddo
@@ -99,15 +99,15 @@ subroutine compute_energy(psi_bilinear_matrix_values_save, E, m, norm)
         cycle
       endif
       ci = psi_bilinear_matrix_values_save(k)
-      det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_columns(k))
-      det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_rows(k))
+      det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(k))
+      det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(k))
       do l=1,n_det
         if (psi_bilinear_matrix_values_save(l) == 0.d0) then
           cycle
         endif
         cj = psi_bilinear_matrix_values_save(l)
-        det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_columns(l))
-        det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_rows(l))
+        det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(l))
+        det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(l))
         call i_h_j(det_i, det_j, N_int, hij)
         num = num + ci*cj*hij
       enddo