From b26aa6280a6b6345b062c02caad594486af8b4d5 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 31 Jan 2023 15:20:39 +0100
Subject: [PATCH] Revert CISD guess

---
 src/cisd/cisd.irp.f | 65 ++++++++++++++++++++++++---------------------
 1 file changed, 35 insertions(+), 30 deletions(-)

diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f
index 3e1e8d97..5447afd2 100644
--- a/src/cisd/cisd.irp.f
+++ b/src/cisd/cisd.irp.f
@@ -47,36 +47,35 @@ program cisd
   PROVIDE N_states
   read_wf = .False.
   SOFT_TOUCH read_wf
-
-  integer :: i,k
-
-  if(pseudo_sym)then
-   call H_apply_cisd_sym
-  else
-   call H_apply_cisd
-  endif
-  double precision :: r1, r2
-  double precision, allocatable :: U_csf(:,:)
-
-  allocate(U_csf(N_csf,N_states))
-  U_csf = 0.d0
-  U_csf(1,1) = 1.d0
-  do k=2,N_states
-    do i=1,N_csf
-        call random_number(r1)
-        call random_number(r2)
-        r1 = dsqrt(-2.d0*dlog(r1))
-        r2 = dacos(-1.d0)*2.d0*r2
-        U_csf(i,k) = r1*dcos(r2)
-    enddo
-    U_csf(k,k) = U_csf(k,k) +100.d0
-  enddo
-  do k=1,N_states
-    call normalize(U_csf(1,k),N_csf)
-  enddo
-  call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
-  deallocate(U_csf)
-  SOFT_TOUCH psi_coef
+!
+!  integer :: i,k
+!
+!  if(pseudo_sym)then
+!   call H_apply_cisd_sym
+!  else
+!   call H_apply_cisd
+!  endif
+!  double precision :: r1, r2
+!  double precision, allocatable :: U_csf(:,:)
+!
+!  allocate(U_csf(N_csf,N_states))
+!  U_csf = 0.d0
+!  do k=1,N_states
+!    do i=1,N_csf
+!        call random_number(r1)
+!        call random_number(r2)
+!        r1 = dsqrt(-2.d0*dlog(r1))
+!        r2 = dacos(-1.d0)*2.d0*r2
+!        U_csf(i,k) = r1*dcos(r2)
+!    enddo
+!    U_csf(k,k) = U_csf(k,k) +10000.d0
+!  enddo
+!  do k=1,N_states
+!    call normalize(U_csf(1,k),N_csf)
+!  enddo
+!  call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
+!  deallocate(U_csf)
+!  SOFT_TOUCH psi_coef
 
   call run
 end
@@ -87,7 +86,13 @@ subroutine run
   double precision               :: cisdq(N_states), delta_e
   double precision,external      :: diag_h_mat_elem
 
+  if(pseudo_sym)then
+   call H_apply_cisd_sym
+  else
+   call H_apply_cisd
+  endif
   psi_coef = ci_eigenvectors
+  SOFT_TOUCH psi_coef
   call save_wavefunction_truncated(save_threshold)
   call ezfio_set_cisd_energy(CI_energy)