From 29da3b6542cdfeb52f9d1b7f8c23f3967018bf0f Mon Sep 17 00:00:00 2001 From: AbdAmmar Date: Thu, 23 May 2024 00:45:56 +0200 Subject: [PATCH] bypass one_e_tr_dm_mo for large mo_num & n_states --- .../multi_s_dipole_moment.irp.f | 154 ++++++++++++++++-- 1 file changed, 140 insertions(+), 14 deletions(-) diff --git a/src/mol_properties/multi_s_dipole_moment.irp.f b/src/mol_properties/multi_s_dipole_moment.irp.f index c7216a61..8aae3bf4 100644 --- a/src/mol_properties/multi_s_dipole_moment.irp.f +++ b/src/mol_properties/multi_s_dipole_moment.irp.f @@ -18,7 +18,7 @@ -BEGIN_PROVIDER [double precision, multi_s_dipole_moment, (N_states, N_states)] + BEGIN_PROVIDER [double precision, multi_s_dipole_moment , (N_states, N_states)] &BEGIN_PROVIDER [double precision, multi_s_x_dipole_moment, (N_states, N_states)] &BEGIN_PROVIDER [double precision, multi_s_y_dipole_moment, (N_states, N_states)] &BEGIN_PROVIDER [double precision, multi_s_z_dipole_moment, (N_states, N_states)] @@ -40,27 +40,153 @@ BEGIN_PROVIDER [double precision, multi_s_dipole_moment, (N_states, N_states)] ! gamma^{nm}: density matrix \bra{\Psi^n} a^{\dagger}_a a_i \ket{\Psi^m} END_DOC - integer :: istate,jstate ! States - integer :: i,j ! general spatial MOs + integer :: istate, jstate ! States + integer :: i, j ! general spatial MOs double precision :: nuclei_part_x, nuclei_part_y, nuclei_part_z multi_s_x_dipole_moment = 0.d0 multi_s_y_dipole_moment = 0.d0 multi_s_z_dipole_moment = 0.d0 + + if(8.d0*mo_num*mo_num*n_states*n_states*1d-9 .lt. 200.d0) then - do jstate = 1, N_states - do istate = 1, N_states - - do i = 1, mo_num - do j = 1, mo_num - multi_s_x_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_x(j,i) - multi_s_y_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_y(j,i) - multi_s_z_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_z(j,i) - enddo + do jstate = 1, N_states + do istate = 1, N_states + do i = 1, mo_num + do j = 1, mo_num + multi_s_x_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_x(j,i) + multi_s_y_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_y(j,i) + multi_s_z_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_z(j,i) + enddo + enddo enddo - enddo - enddo + + else + + ! no enouph memory + ! on the fly scheme + + PROVIDE psi_det_alpha_unique psi_det_beta_unique + + integer :: l, k_a, k_b + integer :: occ(N_int*bit_kind_size,2) + integer :: h1, h2, p1, p2, degree + integer :: exc(0:2,2), n_occ(2) + integer :: krow, kcol, lrow, lcol + integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int) + double precision :: ck, ckl, phase + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(j, l, k_a, k_b, istate, jstate, occ, ck, ckl, h1, h2, p1, p2, exc, & + !$OMP phase, degree, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2) & + !$OMP SHARED(N_int, N_states, elec_alpha_num, elec_beta_num, N_det, & + !$OMP psi_bilinear_matrix_rows, psi_bilinear_matrix_columns, & + !$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns, & + !$OMP psi_det_alpha_unique, psi_det_beta_unique, & + !$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values, & + !$OMP mo_dipole_x, mo_dipole_y, mo_dipole_z, & + !$OMP multi_s_x_dipole_moment, multi_s_y_dipole_moment, multi_s_z_dipole_moment) + !$OMP DO COLLAPSE(2) + do istate = 1, N_states + do jstate = 1, N_states + + do k_a = 1, N_det + krow = psi_bilinear_matrix_rows (k_a) + kcol = psi_bilinear_matrix_columns(k_a) + + tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow) + tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol) + + ! Diagonal part + call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int) + ck = psi_bilinear_matrix_values(k_a,istate)*psi_bilinear_matrix_values(k_a,jstate) + do l = 1, elec_alpha_num + j = occ(l,1) + multi_s_x_dipole_moment(istate,jstate) -= ck * mo_dipole_x(j,j) + multi_s_y_dipole_moment(istate,jstate) -= ck * mo_dipole_y(j,j) + multi_s_z_dipole_moment(istate,jstate) -= ck * mo_dipole_z(j,j) + enddo + + if (k_a == N_det) cycle + l = k_a + 1 + lrow = psi_bilinear_matrix_rows (l) + lcol = psi_bilinear_matrix_columns(l) + ! Fix beta determinant, loop over alphas + do while (lcol == kcol) + tmp_det2(:) = psi_det_alpha_unique(:,lrow) + call get_excitation_degree_spin(tmp_det(1,1), tmp_det2, degree, N_int) + if (degree == 1) then + exc = 0 + call get_single_excitation_spin(tmp_det(1,1), tmp_det2, exc, phase, N_int) + call decode_exc_spin(exc, h1, p1, h2, p2) + ckl = psi_bilinear_matrix_values(k_a,istate)*psi_bilinear_matrix_values(l,jstate) * phase + multi_s_x_dipole_moment(istate,jstate) -= ckl * mo_dipole_x(h1,p1) + multi_s_y_dipole_moment(istate,jstate) -= ckl * mo_dipole_y(h1,p1) + multi_s_z_dipole_moment(istate,jstate) -= ckl * mo_dipole_z(h1,p1) + ckl = psi_bilinear_matrix_values(k_a,jstate)*psi_bilinear_matrix_values(l,istate) * phase + multi_s_x_dipole_moment(istate,jstate) -= ckl * mo_dipole_x(p1,h1) + multi_s_y_dipole_moment(istate,jstate) -= ckl * mo_dipole_y(p1,h1) + multi_s_z_dipole_moment(istate,jstate) -= ckl * mo_dipole_z(p1,h1) + endif + l = l+1 + if (l > N_det) exit + lrow = psi_bilinear_matrix_rows (l) + lcol = psi_bilinear_matrix_columns(l) + enddo + enddo ! k_a + + do k_b = 1, N_det + krow = psi_bilinear_matrix_transp_rows (k_b) + kcol = psi_bilinear_matrix_transp_columns(k_b) + + tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow) + tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol) + + ! Diagonal part + call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int) + ck = psi_bilinear_matrix_transp_values(k_b,istate)*psi_bilinear_matrix_transp_values(k_b,jstate) + do l = 1, elec_beta_num + j = occ(l,2) + multi_s_x_dipole_moment(istate,jstate) -= ck * mo_dipole_x(j,j) + multi_s_y_dipole_moment(istate,jstate) -= ck * mo_dipole_y(j,j) + multi_s_z_dipole_moment(istate,jstate) -= ck * mo_dipole_z(j,j) + enddo + + if (k_b == N_det) cycle + l = k_b+1 + lrow = psi_bilinear_matrix_transp_rows (l) + lcol = psi_bilinear_matrix_transp_columns(l) + ! Fix beta determinant, loop over alphas + do while (lrow == krow) + tmp_det2(:) = psi_det_beta_unique(:,lcol) + call get_excitation_degree_spin(tmp_det(1,2), tmp_det2, degree, N_int) + if (degree == 1) then + exc = 0 + call get_single_excitation_spin(tmp_det(1,2), tmp_det2, exc, phase, N_int) + call decode_exc_spin(exc, h1, p1, h2, p2) + ckl = psi_bilinear_matrix_transp_values(k_b,istate)*psi_bilinear_matrix_transp_values(l,jstate) * phase + multi_s_x_dipole_moment(istate,jstate) -= ckl * mo_dipole_x(h1,p1) + multi_s_y_dipole_moment(istate,jstate) -= ckl * mo_dipole_y(h1,p1) + multi_s_z_dipole_moment(istate,jstate) -= ckl * mo_dipole_z(h1,p1) + ckl = psi_bilinear_matrix_transp_values(k_b,jstate)*psi_bilinear_matrix_transp_values(l,istate) * phase + multi_s_x_dipole_moment(istate,jstate) -= ckl * mo_dipole_x(p1,h1) + multi_s_y_dipole_moment(istate,jstate) -= ckl * mo_dipole_y(p1,h1) + multi_s_z_dipole_moment(istate,jstate) -= ckl * mo_dipole_z(p1,h1) + endif + l = l+1 + if (l > N_det) exit + lrow = psi_bilinear_matrix_transp_rows (l) + lcol = psi_bilinear_matrix_transp_columns(l) + enddo + enddo ! k_b + + enddo ! istate + enddo ! jstate + !$OMP END DO + !$OMP END PARALLEL + + endif ! memory condition ! Nuclei part nuclei_part_x = 0.d0