From 33b38b5d78d598e5710252f0a41b97a01f2ec82d Mon Sep 17 00:00:00 2001
From: Emmanuel Giner LCT <eginer@obelixdev.local>
Date: Mon, 15 Jul 2019 15:47:48 +0200
Subject: [PATCH] fixed generators problem for cisd in casscf

---
 src/casscf/cisd_routine.irp.f   | 4 ++++
 src/casscf/test_pert_2rdm.irp.f | 2 +-
 src/determinants/h_apply.irp.f  | 3 +++
 3 files changed, 8 insertions(+), 1 deletion(-)

diff --git a/src/casscf/cisd_routine.irp.f b/src/casscf/cisd_routine.irp.f
index a8a30747..86f56fc6 100644
--- a/src/casscf/cisd_routine.irp.f
+++ b/src/casscf/cisd_routine.irp.f
@@ -6,6 +6,10 @@ subroutine cisd_scf_iteration(converged,iteration,energy,thr)
  double precision, intent(out) :: energy
  converged = .False.
  call only_act_bitmask
+ N_det = N_det_generators
+ psi_coef = psi_coef_generators
+ psi_det  = psi_det_generators
+ touch  N_det psi_coef psi_det
  call run_cisd
  call change_orb_cisd(converged,iteration,energy,thr)
 end
diff --git a/src/casscf/test_pert_2rdm.irp.f b/src/casscf/test_pert_2rdm.irp.f
index 89d7bc8a..7c40de0f 100644
--- a/src/casscf/test_pert_2rdm.irp.f
+++ b/src/casscf/test_pert_2rdm.irp.f
@@ -2,7 +2,7 @@ program test_pert_2rdm
  implicit none
  read_wf = .True.
  touch read_wf
- call get_pert_2rdm
+!call get_pert_2rdm
  integer :: i,j,k,l,ii,jj,kk,ll
  double precision :: accu , get_two_e_integral, integral
  accu = 0.d0
diff --git a/src/determinants/h_apply.irp.f b/src/determinants/h_apply.irp.f
index f0d4d1c9..676f2fd0 100644
--- a/src/determinants/h_apply.irp.f
+++ b/src/determinants/h_apply.irp.f
@@ -182,6 +182,9 @@ subroutine copy_H_apply_buffer_to_wf
     ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num )
   enddo
   do k=1,N_states
+    print*,"H_apply_buffer(j)%N_det",H_apply_buffer(j)%N_det
+    print*,'N_det_old = ',N_det_old
+    print*,'size(psi_coef,1)', size(psi_coef,1)
     do i=1,H_apply_buffer(j)%N_det
       psi_coef(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k)
     enddo