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Aded densify_coefmatrix.irp.f

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This commit is contained in:
Anthony Scemama 2017-10-09 15:29:58 +02:00
parent 98191ae1ea
commit 24c4dddc2f
2 changed files with 20 additions and 2 deletions
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18
plugins/QMC/densify_coefmatrix.irp.f Normal file
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@ -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

4
src/Determinants/spindeterminants.irp.f
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@ -691,7 +691,7 @@ subroutine generate_all_alpha_beta_det_products
integer, external :: get_index_in_psi_det_sorted_bit integer, external :: get_index_in_psi_det_sorted_bit
integer(bit_kind), allocatable :: tmp_det(:,:,:) integer(bit_kind), allocatable :: tmp_det(:,:,:)
logical, external :: is_in_wavefunction 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 PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
!$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,& !$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 enddo
call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc) call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
enddo enddo
!$OMP END DO NOWAIT !$OMP END DO
deallocate(tmp_det) deallocate(tmp_det)
!$OMP END PARALLEL !$OMP END PARALLEL
call copy_H_apply_buffer_to_wf call copy_H_apply_buffer_to_wf