mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-23 21:52:25 +02:00
347 lines
12 KiB
Fortran
347 lines
12 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
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!
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! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
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!
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! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
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END_DOC
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implicit none
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integer :: i, j, k, m, l
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double precision :: wall1, wall0
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integer :: ipoint
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double precision :: weight
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double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
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allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
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allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
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allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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print *, ' Providing the three_e_5_idx_direct_bi_ort ...'
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call wall_time(wall0)
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do m = 1, mo_num
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,l,ipoint) &
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!$OMP SHARED (m,mo_num,n_points_final_grid, &
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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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!$OMP m2grad_r, m2grad_l, grad_mli, tmp_mat, orb_mat)
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!$OMP DO COLLAPSE(2)
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do i=1,mo_num
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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grad_mli(ipoint,l,i) = final_weight_at_r_vector(ipoint) * ( &
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int2_grad1_u12_bimo_t(ipoint,1,m,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) + &
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int2_grad1_u12_bimo_t(ipoint,2,m,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) + &
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int2_grad1_u12_bimo_t(ipoint,3,m,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) )
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m2grad_l(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
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m2grad_l(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
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m2grad_l(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
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m2grad_r(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
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m2grad_r(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
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m2grad_r(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
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orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
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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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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, 1.d0, &
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orb_mat, n_points_final_grid, &
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grad_mli, n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_direct_bi_ort(m,l,j,k,i) = - tmp_mat(l,j,k,i) - tmp_mat(k,i,l,j)
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three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,k,j) - tmp_mat(k,j,l,i)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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m2grad_l, 3*n_points_final_grid, &
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m2grad_r, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k,i)
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three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = three_e_5_idx_exch12_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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enddo
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call wall_time(wall1)
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print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
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!
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! three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = <mlk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
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!
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! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
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!
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END_DOC
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implicit none
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double precision :: integral
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integer :: i, j, k, m, l
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double precision :: wall1, wall0
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integer :: ipoint
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double precision :: weight
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double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
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allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
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allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
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allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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print *, ' Providing the three_e_5_idx_cycle_1_bi_ort ...'
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call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,m,l,integral) &
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!$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do m = 1, mo_num
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call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral)
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three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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print *, ' wall time for three_e_5_idx_cycle_1_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
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!
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! three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = <mlk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO
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!
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! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
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!
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END_DOC
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implicit none
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double precision :: integral
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integer :: i, j, k, m, l
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double precision :: wall1, wall0
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integer :: ipoint
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double precision :: weight
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double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
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allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
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allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
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allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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print *, ' Providing the three_e_5_idx_cycle_2_bi_ort ...'
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call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,m,l,integral) &
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!$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do m = 1, mo_num
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do l = 1, mo_num
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call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral)
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three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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print *, ' wall time for three_e_5_idx_cycle_2_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
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!
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! three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = <mlk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
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!
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! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
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!
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END_DOC
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implicit none
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double precision :: integral
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integer :: i, j, k, m, l
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double precision :: wall1, wall0
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integer :: ipoint
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double precision :: weight
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double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
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allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
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allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
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allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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print *, ' Providing the three_e_5_idx_exch23_bi_ort ...'
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call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,m,l,integral) &
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!$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do m = 1, mo_num
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call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral)
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three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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print *, ' wall time for three_e_5_idx_exch23_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
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!
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! three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = <mlk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
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!
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! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
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!
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END_DOC
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implicit none
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double precision :: integral
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integer :: i, j, k, m, l
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double precision :: wall1, wall0
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integer :: ipoint
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double precision :: weight
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double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
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allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
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allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
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allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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print *, ' Providing the three_e_5_idx_exch13_bi_ort ...'
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call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,m,l,integral) &
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!$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do m = 1, mo_num
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call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral)
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three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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print *, ' wall time for three_e_5_idx_exch13_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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