From db08b90945926b41c46a49f3048a3ac5af686d45 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Mon, 28 Mar 2022 16:48:24 +0200
Subject: [PATCH] added save_wf_unormalized

---
 src/determinants/determinants.irp.f | 65 +++++++++++++++++++++++++++++
 1 file changed, 65 insertions(+)

diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f
index b8c8658f..5b12a6d9 100644
--- a/src/determinants/determinants.irp.f
+++ b/src/determinants/determinants.irp.f
@@ -587,6 +587,71 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
 end
 
 
+subroutine save_wavefunction_general_unormalized(ndet,nstates,psidet,dim_psicoef,psicoef)
+  implicit none
+  BEGIN_DOC
+  !  Save the wave function into the |EZFIO| file
+  END_DOC
+  use bitmasks
+  include 'constants.include.F'
+  integer, intent(in)            :: ndet,nstates,dim_psicoef
+  integer(bit_kind), intent(in)  :: psidet(N_int,2,ndet)
+  double precision, intent(in)   :: psicoef(dim_psicoef,nstates)
+  integer*8, allocatable         :: psi_det_save(:,:,:)
+  double precision, allocatable  :: psi_coef_save(:,:)
+
+  double precision               :: accu_norm
+  integer                        :: i,j,k, ndet_qp_edit
+
+  if (mpi_master) then
+    ndet_qp_edit = min(ndet,N_det_qp_edit)
+
+    call ezfio_set_determinants_N_int(N_int)
+    call ezfio_set_determinants_bit_kind(bit_kind)
+    call ezfio_set_determinants_N_det(ndet)
+    call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
+    call ezfio_set_determinants_n_states(nstates)
+    call ezfio_set_determinants_mo_label(mo_label)
+
+    allocate (psi_det_save(N_int,2,ndet))
+    do i=1,ndet
+      do j=1,2
+        do k=1,N_int
+          psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
+        enddo
+      enddo
+    enddo
+    call ezfio_set_determinants_psi_det(psi_det_save)
+    call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
+    deallocate (psi_det_save)
+
+    allocate (psi_coef_save(ndet,nstates))
+    do k=1,nstates
+      do i=1,ndet
+        psi_coef_save(i,k) = psicoef(i,k)
+      enddo
+    enddo
+
+    call ezfio_set_determinants_psi_coef(psi_coef_save)
+    deallocate (psi_coef_save)
+
+    allocate (psi_coef_save(ndet_qp_edit,nstates))
+    do k=1,nstates
+      do i=1,ndet_qp_edit
+        psi_coef_save(i,k) = psicoef(i,k)
+      enddo
+    enddo
+
+    call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
+    deallocate (psi_coef_save)
+
+    call write_int(6,ndet,'Saved determinants')
+  endif
+end
+
+
+
+
 
 subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
   implicit none