mirror of
https://github.com/QuantumPackage/qp2.git
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DGEMM for fock_3e_uhf_mo_cs: OK
This commit is contained in:
Abdallah Ammar
parent
53041958a6
commit
5ca864b7b0
@ -3,6 +3,356 @@
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BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
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BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
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implicit none
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integer :: a, b, i, j, ipoint
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double precision :: ti, tf
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double precision :: loc_1, loc_2
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double precision, allocatable :: tmpval_1(:), tmpvec_1(:,:)
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double precision, allocatable :: tmpval_omp(:), tmpvec_omp(:,:), tmpten_omp(:,:,:)
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double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:)
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double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:)
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PROVIDE mo_l_coef mo_r_coef
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print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
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call wall_time(ti)
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! ---
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allocate(tmpvec_1(n_points_final_grid,3), tmpval_1(n_points_final_grid))
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tmpvec_1 = 0.d0
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tmpval_1 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, tmpval_omp, tmpvec_omp) &
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!$OMP SHARED (n_points_final_grid, elec_beta_num, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmpval_1, tmpvec_1)
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allocate(tmpvec_omp(n_points_final_grid,3), tmpval_omp(n_points_final_grid))
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tmpvec_omp = 0.d0
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tmpval_omp = 0.d0
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!$OMP DO
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmpvec_omp(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
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tmpvec_omp(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
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tmpvec_omp(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
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tmpval_omp(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do ipoint = 1, n_points_final_grid
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tmpvec_1(ipoint,1) += tmpvec_omp(ipoint,1)
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tmpvec_1(ipoint,2) += tmpvec_omp(ipoint,2)
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tmpvec_1(ipoint,3) += tmpvec_omp(ipoint,3)
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tmpval_1(ipoint) += tmpval_omp(ipoint)
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enddo
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!$OMP END CRITICAL
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deallocate(tmpvec_omp, tmpval_omp)
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!$OMP END PARALLEL
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! ---
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allocate(tmp_1(n_points_final_grid,5))
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tmp_1 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, loc_1) &
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!$OMP SHARED (n_points_final_grid, tmpval_1, tmpvec_1, tmp_1)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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loc_1 = -4.d0 * tmpval_1(ipoint)
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tmp_1(ipoint,1) = loc_1 * tmpvec_1(ipoint,1)
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tmp_1(ipoint,2) = loc_1 * tmpvec_1(ipoint,2)
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tmp_1(ipoint,3) = loc_1 * tmpvec_1(ipoint,3)
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tmp_1(ipoint,4) = -2.d0 * ( tmpvec_1(ipoint,1) * tmpvec_1(ipoint,1) &
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+ tmpvec_1(ipoint,2) * tmpvec_1(ipoint,2) &
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+ tmpvec_1(ipoint,3) * tmpvec_1(ipoint,3) )
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tmp_1(ipoint,5) = tmpval_1(ipoint)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, loc_1, tmpvec_omp) &
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!$OMP SHARED (n_points_final_grid, elec_beta_num, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp_1)
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allocate(tmpvec_omp(n_points_final_grid,4))
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tmpvec_omp = 0.d0
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!$OMP DO
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do i = 1, elec_beta_num
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do j = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
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tmpvec_omp(ipoint,1) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
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tmpvec_omp(ipoint,2) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
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tmpvec_omp(ipoint,3) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
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tmpvec_omp(ipoint,4) += ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
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+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
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+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do ipoint = 1, n_points_final_grid
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tmp_1(ipoint,1) += tmpvec_omp(ipoint,1)
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tmp_1(ipoint,2) += tmpvec_omp(ipoint,2)
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tmp_1(ipoint,3) += tmpvec_omp(ipoint,3)
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tmp_1(ipoint,4) += tmpvec_omp(ipoint,4)
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enddo
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!$OMP END CRITICAL
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deallocate(tmpvec_omp)
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!$OMP END PARALLEL
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! ---
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allocate(tmp_2(n_points_final_grid,5,mo_num,mo_num))
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tmp_2 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, a, b) &
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!$OMP SHARED (n_points_final_grid, mo_num, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP tmp_2)
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!$OMP DO
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do a = 1, mo_num
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do b = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
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tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
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tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
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tmp_2(ipoint,4,b,a) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b) * mos_r_in_r_array_transp(ipoint,a)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, a, b, i, tmpten_omp) &
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!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
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!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
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!$OMP tmp_2)
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allocate(tmpten_omp(n_points_final_grid,mo_num,mo_num))
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tmpten_omp = 0.d0
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!$OMP DO
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do a = 1, mo_num
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do b = 1, mo_num
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmpten_omp(ipoint,b,a) += 2.d0 * final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
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+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
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+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do a = 1, mo_num
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do b = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp_2(ipoint,5,b,a) += tmpten_omp(ipoint,b,a)
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enddo
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(tmpten_omp)
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!$OMP END PARALLEL
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! ---
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call dgemv( 'T', 5*n_points_final_grid, mo_num*mo_num, 1.d0 &
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, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
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, tmp_1(1,1), 1 &
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, 0.d0, fock_3e_uhf_mo_cs(1,1), 1)
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deallocate(tmp_1, tmp_2)
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! ---
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allocate(tmp_3(n_points_final_grid,7,mo_num), tmp_4(n_points_final_grid,7,mo_num))
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tmp_3 = 0.d0
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tmp_4 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, b, loc_1, loc_2) &
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!$OMP SHARED (n_points_final_grid, mo_num, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP final_weight_at_r_vector, tmp_3, tmp_4)
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!$OMP DO
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do b = 1, mo_num
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do ipoint = 1, n_points_final_grid
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loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
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loc_2 = mos_r_in_r_array_transp(ipoint,b)
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tmp_3(ipoint,2,b) = loc_1
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tmp_3(ipoint,7,b) = loc_1
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tmp_4(ipoint,1,b) = loc_2
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tmp_4(ipoint,6,b) = loc_2
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, tmpten_omp) &
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!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
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!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP tmpvec_1, tmp_3, tmp_4)
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allocate(tmpten_omp(n_points_final_grid,8,mo_num))
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tmpten_omp = 0.d0
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!$OMP DO
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do b = 1, mo_num
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
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loc_2 = mos_r_in_r_array_transp(ipoint,i)
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tmpten_omp(ipoint,1,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
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tmpten_omp(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
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tmpten_omp(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
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tmpten_omp(ipoint,4,b) += 2.d0 * loc_1 * ( tmpvec_1(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
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+ tmpvec_1(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
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+ tmpvec_1(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
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tmpten_omp(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
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tmpten_omp(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
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tmpten_omp(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
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tmpten_omp(ipoint,8,b) += 2.d0 * loc_2 * ( tmpvec_1(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
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+ tmpvec_1(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
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+ tmpvec_1(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do b = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp_3(ipoint,3,b) += tmpten_omp(ipoint,1,b)
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tmp_3(ipoint,4,b) += tmpten_omp(ipoint,2,b)
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tmp_3(ipoint,5,b) += tmpten_omp(ipoint,3,b)
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tmp_3(ipoint,6,b) += tmpten_omp(ipoint,4,b)
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tmp_4(ipoint,3,b) += tmpten_omp(ipoint,5,b)
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tmp_4(ipoint,4,b) += tmpten_omp(ipoint,6,b)
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tmp_4(ipoint,5,b) += tmpten_omp(ipoint,7,b)
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tmp_4(ipoint,7,b) += tmpten_omp(ipoint,8,b)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(tmpten_omp)
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, tmpten_omp) &
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!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
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!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP tmp_3, tmp_4)
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allocate(tmpten_omp(n_points_final_grid,2,mo_num))
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tmpten_omp = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do b = 1, mo_num
|
||||||
|
do i = 1, elec_beta_num
|
||||||
|
do j = 1, elec_beta_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
|
||||||
|
loc_2 = mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
|
||||||
|
tmpten_omp(ipoint,1,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
||||||
|
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||||||
|
tmpten_omp(ipoint,2,b) -= loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
|
||||||
|
enddo
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||||||
|
enddo
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||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP CRITICAL
|
||||||
|
do b = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp_3(ipoint,1,b) += tmpten_omp(ipoint,1,b)
|
||||||
|
tmp_4(ipoint,2,b) += tmpten_omp(ipoint,2,b)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
|
deallocate(tmpten_omp)
|
||||||
|
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, 7*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp_3(1,1,1), 7*n_points_final_grid &
|
||||||
|
, tmp_4(1,1,1), 7*n_points_final_grid &
|
||||||
|
, 1.d0, fock_3e_uhf_mo_cs(1,1), mo_num)
|
||||||
|
|
||||||
|
deallocate(tmp_3, tmp_4)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
call wall_time(tf)
|
||||||
|
print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs_old, (mo_num, mo_num)]
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer :: a, b, i, j
|
integer :: a, b, i, j
|
||||||
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
|
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
|
||||||
@ -12,14 +362,14 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
|
|||||||
PROVIDE mo_l_coef mo_r_coef
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
|
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
|
||||||
|
|
||||||
!print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
|
print *, ' PROVIDING fock_3e_uhf_mo_cs_old ...'
|
||||||
!call wall_time(ti)
|
call wall_time(ti)
|
||||||
|
|
||||||
fock_3e_uhf_mo_cs = 0.d0
|
fock_3e_uhf_mo_cs_old = 0.d0
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT (NONE) &
|
!$OMP PARALLEL DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
|
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
|
||||||
!$OMP SHARED (mo_num, elec_beta_num, fock_3e_uhf_mo_cs)
|
!$OMP SHARED (mo_num, elec_beta_num, fock_3e_uhf_mo_cs_old)
|
||||||
|
|
||||||
allocate(tmp(mo_num,mo_num))
|
allocate(tmp(mo_num,mo_num))
|
||||||
tmp = 0.d0
|
tmp = 0.d0
|
||||||
@ -54,7 +404,7 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
|
|||||||
!$OMP CRITICAL
|
!$OMP CRITICAL
|
||||||
do a = 1, mo_num
|
do a = 1, mo_num
|
||||||
do b = 1, mo_num
|
do b = 1, mo_num
|
||||||
fock_3e_uhf_mo_cs(b,a) += tmp(b,a)
|
fock_3e_uhf_mo_cs_old(b,a) += tmp(b,a)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END CRITICAL
|
!$OMP END CRITICAL
|
||||||
@ -62,8 +412,8 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
|
|||||||
deallocate(tmp)
|
deallocate(tmp)
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
!call wall_time(tf)
|
call wall_time(tf)
|
||||||
!print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
|
print *, ' total Wall time for fock_3e_uhf_mo_cs_old =', tf - ti
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -54,7 +54,10 @@ program test_ints
|
|||||||
!!PROVIDE TC_HF_energy VARTC_HF_energy
|
!!PROVIDE TC_HF_energy VARTC_HF_energy
|
||||||
!!print *, ' TC_HF_energy = ', TC_HF_energy
|
!!print *, ' TC_HF_energy = ', TC_HF_energy
|
||||||
!!print *, ' VARTC_HF_energy = ', VARTC_HF_energy
|
!!print *, ' VARTC_HF_energy = ', VARTC_HF_energy
|
||||||
call test_old_ints
|
! call test_old_ints
|
||||||
|
|
||||||
|
call test_fock_3e_uhf_mo_cs()
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
@ -1096,3 +1099,44 @@ subroutine test_int2_grad1_u12_ao_test
|
|||||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine test_fock_3e_uhf_mo_cs()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j
|
||||||
|
double precision :: I_old, I_new
|
||||||
|
double precision :: diff_tot, diff, thr_ih, norm
|
||||||
|
|
||||||
|
PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_cs_old
|
||||||
|
|
||||||
|
thr_ih = 1d-10
|
||||||
|
norm = 0.d0
|
||||||
|
diff_tot = 0.d0
|
||||||
|
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
|
||||||
|
I_old = fock_3e_uhf_mo_cs_old(j,i)
|
||||||
|
I_new = fock_3e_uhf_mo_cs (j,i)
|
||||||
|
|
||||||
|
diff = dabs(I_old - I_new)
|
||||||
|
if(diff .gt. thr_ih) then
|
||||||
|
print *, ' problem on ', j, i
|
||||||
|
print *, ' old value = ', I_old
|
||||||
|
print *, ' new value = ', I_new
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
norm += dabs(I_old)
|
||||||
|
diff_tot += diff
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
|
||||||
|
|
||||||
|
return
|
||||||
|
end subroutine test_fock_3e_uhf_mo_cs
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user