Fixed bugs

src/CAS_SD/cas_sd.irp.f

@@ -1,6 +1,7 @@
 program full_ci
   implicit none
   integer                        :: i,k
+  integer                        :: N_det_old
 
   
   double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
@@ -9,6 +10,7 @@ program full_ci
   allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
   character*(64)                 :: perturbation
   
+  N_det_old = 0
   pt2 = 1.d0
   diag_algorithm = "Lapack"
   if (N_det > n_det_max_cas_sd) then
@@ -29,6 +31,7 @@ program full_ci
   endif
 
   do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    N_det_old = N_det
     call H_apply_CAS_SD(pt2, norm_pert, H_pert_diag,  N_st)
 
     PROVIDE  psi_coef
@@ -53,10 +56,11 @@ program full_ci
     if (abort_all) then
       exit
     endif
+    if (N_det == N_det_old) then
+      exit
+    endif
   enddo
 
-  ! Check that it is a CAS-SD
-  logical :: in_cas
   integer :: exc_max, degree_min
   exc_max = 0
   print *,  'CAS determinants : ', N_det_generators

src/CAS_SD/cas_sd_selected.irp.f

@@ -50,14 +50,30 @@ program full_ci
     print *,  'E        = ', CI_energy
     print *,  'E+PT2    = ', CI_energy+pt2
     print *,  '-----'
-    call ezfio_set_full_ci_energy(CI_energy)
+    call ezfio_set_cas_sd_energy(CI_energy(1))
     if (abort_all) then
       exit
     endif
   enddo
+  call diagonalize_CI
+
+   if(do_pt2_end)then
+    print*,'Last iteration only to compute the PT2'
+    threshold_selectors = 1.d0
+    threshold_generators = 0.999d0
+    call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+
+    print *,  'Final step'
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+    call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
+   endif
+
 
-  ! Check that it is a CAS-SD
-  logical :: in_cas
   integer :: exc_max, degree_min
   exc_max = 0
   print *,  'CAS determinants : ', N_det_cas
@@ -70,18 +86,4 @@ program full_ci
     print *,  ''
   enddo
   print *,  'Max excitation degree in the CAS :', exc_max
-  do i=1,N_det
-    in_cas = .False.
-    degree_min = 1000
-    do k=1,N_det_cas
-      call get_excitation_degree(psi_cas(1,1,k),psi_det(1,1,i),degree,N_int)
-      degree_min = min(degree_min,degree)
-    enddo
-    if (degree_min > 2) then
-        print *,  'Error : This is not a CAS-SD : '
-        print *,  'Excited determinant:', degree_min
-        call debug_det(psi_det(1,1,k),N_int)
-        stop
-    endif
-  enddo
 end

src/Determinants/README.rst

@@ -40,15 +40,11 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.
 
-`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L100>`_
-  Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
-  after calling this function.
+`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L103>`_
+  Copies the H_apply buffer to psi_coef.
   After calling this subroutine, N_det, psi_det and psi_coef need to be touched
 
-`debug_unicity_of_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L187>`_
-  This subroutine checks that there are no repetitions in the wave function
-
-`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L222>`_
+`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L258>`_
   Fill the H_apply buffer with determiants for CISD
 
 `h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_
@@ -59,8 +55,12 @@ Documentation
   Buffer of determinants/coefficients/perturbative energy for H_apply.
   Uninitialized. Filled by H_apply subroutines.
 
+`remove_duplicates_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L190>`_
+  Removes duplicate determinants in the wave function.
+
 `resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L48>`_
-  Undocumented
+  Resizes the H_apply buffer of proc iproc. The buffer lock should
+  be set before calling this function.
 
 `cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_
   CISD+SC2 method              :: take off all the disconnected terms of a CISD (selected or not)

src/Determinants/diagonalize_CI.irp.f

@@ -83,7 +83,7 @@ END_PROVIDER
         endif
       enddo
     else
-      do j=1,N_det
+      do j=1,N_states_diag
         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
         do i=1,N_det
           CI_eigenvectors(i,j) = eigenvectors(i,j)

src/Determinants/diagonalize_CI_mono.irp.f

@@ -53,7 +53,7 @@
         endif
       enddo
     else
-      do j=1,N_det
+      do j=1,N_states_diag
         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
         if(dabs(eigenvectors(1,j)).gt.0.9d0)then
           i_state += 1

src/MRCC/mrcc_utils.irp.f

@@ -126,7 +126,7 @@ END_PROVIDER
         endif
       enddo
     else
-      do j=1,N_det
+      do j=1,N_states_diag
         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
         i_state += 1
         do i=1,N_det