Aded densify_coefmatrix.irp.f

plugins/QMC/densify_coefmatrix.irp.f

@@ -0,0 +1,18 @@
+program densify
+  implicit none
+  read_wf = .True.
+  touch read_wf
+  call generate_all_alpha_beta_det_products()
+
+!  call wf_of_psi_bilinear_matrix(.False.)
+!  integer :: i, istate
+!  do istate=1,N_states
+!      do i=1,N_det
+!        if (psi_coef(i,istate) == 0.d0) then
+!          psi_coef(i,istate) = 1.d-6
+!        endif
+!      enddo
+!  enddo
+  call diagonalize_ci
+  call save_wavefunction
+end

src/Determinants/spindeterminants.irp.f

@@ -691,7 +691,7 @@ subroutine generate_all_alpha_beta_det_products
   integer, external              :: get_index_in_psi_det_sorted_bit
   integer(bit_kind), allocatable :: tmp_det(:,:,:)
   logical, external              :: is_in_wavefunction
-  integer, external              :: omp_get_thread_num
+  PROVIDE H_apply_buffer_allocated
 
   !$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
       !$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
@@ -713,7 +713,7 @@ subroutine generate_all_alpha_beta_det_products
     enddo
     call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
   enddo
-  !$OMP END DO NOWAIT
+  !$OMP END DO 
   deallocate(tmp_det)
   !$OMP END PARALLEL
   call copy_H_apply_buffer_to_wf