From 4298ab6ab03f216a7e51e25edb643edf09728d98 Mon Sep 17 00:00:00 2001
From: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu, 7 Apr 2016 11:13:14 +0200
Subject: [PATCH] bug in lambda_mrcc

---
 config/gfortran.cfg                   |  2 +-
 plugins/MRCC_Utils/mrcc_utils.irp.f   |  2 +-
 plugins/mrcepa0/dressing.irp.f        |  2 +-
 plugins/mrcepa0/mrcepa0_general.irp.f | 23 +----------------------
 4 files changed, 4 insertions(+), 25 deletions(-)

diff --git a/config/gfortran.cfg b/config/gfortran.cfg
index 694ef0df..c0aa875f 100644
--- a/config/gfortran.cfg
+++ b/config/gfortran.cfg
@@ -35,7 +35,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast 
+FCFLAGS : -Ofast
 
 # Profiling flags
 #################
diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f
index 295e27b0..c4f5c570 100644
--- a/plugins/MRCC_Utils/mrcc_utils.irp.f
+++ b/plugins/MRCC_Utils/mrcc_utils.irp.f
@@ -16,7 +16,7 @@
   lambda_mrcc_pt2(0) = 0
 
     do i=1,N_det_non_ref
-      call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef_normalized, N_int, N_det_ref,&
+      call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
           size(psi_ref_coef,1), N_states,ihpsi_current)
       call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
       do k=1,N_states
diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f
index 2010750e..64b4d511 100644
--- a/plugins/mrcepa0/dressing.irp.f
+++ b/plugins/mrcepa0/dressing.irp.f
@@ -124,7 +124,7 @@ END_PROVIDER
   
   provide lambda_mrcc
   do i_state = 1, N_states
-    !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas)
+    !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
     do i=1,N_det_ref
       do j=1,i
         call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
diff --git a/plugins/mrcepa0/mrcepa0_general.irp.f b/plugins/mrcepa0/mrcepa0_general.irp.f
index 69ccc563..525b70df 100644
--- a/plugins/mrcepa0/mrcepa0_general.irp.f
+++ b/plugins/mrcepa0/mrcepa0_general.irp.f
@@ -42,7 +42,7 @@ subroutine mrcepa0_iterations
 !     E_past(j) = E_new
 !     j +=1
     call save_wavefunction
-    if (iteration > 0) then
+    if (iteration > 10) then
       exit
     endif
     print*,'------------'
@@ -55,7 +55,6 @@ subroutine mrcepa0_iterations
     print*,'------------'
   enddo
   call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
-  call write_double(6,ci_energy_dressed(1)+rest,"Final MRCEPA0+rest energy")
   call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
   call save_wavefunction
 end
@@ -88,23 +87,3 @@ subroutine set_generators_bitmasks_as_holes_and_particles
 end
 
 
-BEGIN_PROVIDER [ double precision, rest ]
-  integer :: i, j
-  double precision :: hij, c0
-  
-  c0 = 1d0
-  do i=1,N_det_non_ref
-    c0 += psi_non_ref_coef(i,1)**2
-  end do
-  c0 = dsqrt(c0)
-  print *, "C", c0
-  rest = 0d0
-  do i=1, N_det_non_ref
-    if(lambda_mrcc(1, i) == 0d0) then
-      do j=1, N_det_ref
-        call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,i), N_int, hij)
-        rest += hij * psi_non_ref_coef(i,1) * psi_ref_coef(j,1) / c0
-      end do
-    end if
-  end do
-END_PROVIDER