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update_wf_of_psi_bilinear_matrix

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This commit is contained in:
Anthony Scemama 2021-02-22 16:31:19 +01:00
parent 6d4ed55229
commit 871edfeae7
1 changed files with 16 additions and 4 deletions
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20
src/determinants/spindeterminants.irp.f
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@ -674,6 +674,19 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
! of $\alpha$ and $\beta$ determinants ! of $\alpha$ and $\beta$ determinants
END_DOC END_DOC
logical, intent(in) :: truncate logical, intent(in) :: truncate
call generate_all_alpha_beta_det_products
call update_wf_of_psi_bilinear_matrix(truncate)
end
subroutine update_wf_of_psi_bilinear_matrix(truncate)
use bitmasks
implicit none
BEGIN_DOC
! Updates a wave function when psi_bilinear_matrix was modified
END_DOC
logical, intent(in) :: truncate
integer :: i,j,k integer :: i,j,k
integer(bit_kind) :: tmp_det(N_int,2) integer(bit_kind) :: tmp_det(N_int,2)
integer :: idx integer :: idx
@ -681,7 +694,6 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
double precision :: norm(N_states) double precision :: norm(N_states)
PROVIDE psi_bilinear_matrix PROVIDE psi_bilinear_matrix
call generate_all_alpha_beta_det_products
norm = 0.d0 norm = 0.d0
!$OMP PARALLEL DO DEFAULT(NONE) & !$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP PRIVATE(i,j,k,idx,tmp_det) & !$OMP PRIVATE(i,j,k,idx,tmp_det) &
@ -717,7 +729,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
enddo enddo
psi_det = psi_det_sorted_bit psi_det = psi_det_sorted_bit
psi_coef = psi_coef_sorted_bit psi_coef = psi_coef_sorted_bit
TOUCH psi_det psi_coef TOUCH psi_det psi_coef N_det_beta_unique N_det_alpha_unique psi_det_beta_unique psi_det_alpha_unique
psi_det = psi_det_sorted psi_det = psi_det_sorted
psi_coef = psi_coef_sorted psi_coef = psi_coef_sorted
norm(1) = 0.d0 norm(1) = 0.d0
@ -733,7 +745,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
endif endif
enddo enddo
N_det = min(i,N_det) N_det = min(i,N_det)
SOFT_TOUCH psi_det psi_coef N_det SOFT_TOUCH psi_det psi_coef N_det N_det_beta_unique N_det_alpha_unique psi_det_beta_unique psi_det_alpha_unique
end end
@ -773,7 +785,7 @@ subroutine generate_all_alpha_beta_det_products
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
SOFT_TOUCH psi_det psi_coef N_det SOFT_TOUCH psi_det psi_coef N_det N_det_beta_unique N_det_alpha_unique psi_det_alpha_unique psi_det_beta_unique
end end