mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-01 02:05:18 +02:00
251 lines
9.5 KiB
Fortran
251 lines
9.5 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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! matrix element of the -L three-body operator
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!
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! notice the -1 sign: in this way three_body_ints_bi_ort can be directly used to compute Slater rules :)
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END_DOC
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implicit none
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integer :: i, j, k, l, m, n
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double precision :: integral, wall1, wall0
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character*(128) :: name_file
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three_body_ints_bi_ort = 0.d0
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print *, ' Providing the three_body_ints_bi_ort ...'
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call wall_time(wall0)
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name_file = 'six_index_tensor'
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! if(read_three_body_ints_bi_ort)then
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! call read_fcidump_3_tc(three_body_ints_bi_ort)
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! else
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! if(read_three_body_ints_bi_ort)then
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! print*,'Reading three_body_ints_bi_ort from disk ...'
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! call read_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file)
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! else
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!provide x_W_ki_bi_ortho_erf_rk
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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provide int2_grad1_u12_ao_transp final_grid_points int2_grad1_u12_bimo_t
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provide mo_l_coef mo_r_coef mos_l_in_r_array_transp mos_r_in_r_array_transp n_points_final_grid
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,l,m,n,integral) &
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!$OMP SHARED (mo_num,three_body_ints_bi_ort)
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!$OMP DO SCHEDULE (dynamic)
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do i = 1, mo_num
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do j = 1, mo_num
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do m = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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do n = 1, mo_num
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call give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
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three_body_ints_bi_ort(n,l,k,m,j,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! endif
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! endif
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call wall_time(wall1)
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print *, ' wall time for three_body_ints_bi_ort', wall1 - wall0
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call print_memory_usage()
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! if(write_three_body_ints_bi_ort)then
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! print*,'Writing three_body_ints_bi_ort on disk ...'
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! call write_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file)
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! call ezfio_set_three_body_ints_bi_ort_io_three_body_ints_bi_ort("Read")
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! endif
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END_PROVIDER
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! ---
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subroutine give_integrals_3_body_bi_ort_spin( n, sigma_n, l, sigma_l, k, sigma_k &
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, m, sigma_m, j, sigma_j, i, sigma_i &
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, integral)
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BEGIN_DOC
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!
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! < n l k | L | m j i > with a BI-ORTHONORMAL SPIN-ORBITALS
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!
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! /!\ L is defined without the 1/6 factor
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!
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END_DOC
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implicit none
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integer, intent(in) :: n, l, k, m, j, i
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double precision, intent(in) :: sigma_n, sigma_l, sigma_k, sigma_m, sigma_j, sigma_i
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double precision, intent(out) :: integral
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integer :: ipoint
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double precision :: weight, tmp
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logical, external :: is_same_spin
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integral = 0.d0
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if( is_same_spin(sigma_n, sigma_m) .and. &
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is_same_spin(sigma_l, sigma_j) .and. &
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is_same_spin(sigma_k, sigma_i) ) then
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE int2_grad1_u12_bimo_t
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do ipoint = 1, n_points_final_grid
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tmp = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
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* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,l,j) &
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+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,l,j) &
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+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,l,j) )
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tmp = tmp + mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
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* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
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tmp = tmp + mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
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* ( int2_grad1_u12_bimo_t(ipoint,1,l,j) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,2,l,j) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,3,l,j) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
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integral = integral + tmp * final_weight_at_r_vector(ipoint)
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enddo
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endif
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return
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end subroutine give_integrals_3_body_bi_ort_spin
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! ---
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subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
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BEGIN_DOC
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!
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! < n l k | L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
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!
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! /!\ L is defined without the 1/6 factor
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!
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END_DOC
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implicit none
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integer, intent(in) :: n, l, k, m, j, i
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double precision, intent(out) :: integral
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integer :: ipoint
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double precision :: weight, tmp
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE int2_grad1_u12_bimo_t
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integral = 0.d0
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! (n, l, k, m, j, i)
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do ipoint = 1, n_points_final_grid
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tmp = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
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* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,l,j) &
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+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,l,j) &
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+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,l,j) )
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tmp = tmp + mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
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* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
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tmp = tmp + mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
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* ( int2_grad1_u12_bimo_t(ipoint,1,l,j) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,2,l,j) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,3,l,j) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
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integral = integral + tmp * final_weight_at_r_vector(ipoint)
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enddo
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end subroutine give_integrals_3_body_bi_ort
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! ---
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subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
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BEGIN_DOC
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!
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! < n l k | L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
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!
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! /!\ L is defined without the 1/6 factor
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!
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END_DOC
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implicit none
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integer, intent(in) :: n, l, k, m, j, i
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double precision, intent(out) :: integral
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integer :: ipoint
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double precision :: weight
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integral = 0.d0
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
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* ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(l,j,1,ipoint) &
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+ int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(l,j,2,ipoint) &
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+ int2_grad1_u12_bimo_transp(n,m,3,ipoint) * int2_grad1_u12_bimo_transp(l,j,3,ipoint) )
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integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
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* ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(k,i,1,ipoint) &
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+ int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(k,i,2,ipoint) &
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+ int2_grad1_u12_bimo_transp(n,m,3,ipoint) * int2_grad1_u12_bimo_transp(k,i,3,ipoint) )
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integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
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* ( int2_grad1_u12_bimo_transp(l,j,1,ipoint) * int2_grad1_u12_bimo_transp(k,i,1,ipoint) &
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+ int2_grad1_u12_bimo_transp(l,j,2,ipoint) * int2_grad1_u12_bimo_transp(k,i,2,ipoint) &
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+ int2_grad1_u12_bimo_transp(l,j,3,ipoint) * int2_grad1_u12_bimo_transp(k,i,3,ipoint) )
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enddo
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end subroutine give_integrals_3_body_bi_ort_old
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! ---
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subroutine give_integrals_3_body_bi_ort_ao(n, l, k, m, j, i, integral)
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BEGIN_DOC
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!
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! < n l k | L | m j i > with a BI-ORTHONORMAL ATOMIC ORBITALS
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!
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! /!\ L is defined without the 1/6 factor
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!
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END_DOC
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implicit none
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integer, intent(in) :: n, l, k, m, j, i
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double precision, intent(out) :: integral
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integer :: ipoint
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double precision :: weight
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integral = 0.d0
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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integral += weight * aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,i) &
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* ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,l,j) &
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+ int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,l,j) &
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+ int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,l,j) )
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integral += weight * aos_in_r_array_transp(ipoint,l) * aos_in_r_array_transp(ipoint,j) &
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* ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,k,i) &
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+ int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,k,i) &
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+ int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,k,i) )
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integral += weight * aos_in_r_array_transp(ipoint,n) * aos_in_r_array_transp(ipoint,m) &
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* ( int2_grad1_u12_ao_t(ipoint,1,l,j) * int2_grad1_u12_ao_t(ipoint,1,k,i) &
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+ int2_grad1_u12_ao_t(ipoint,2,l,j) * int2_grad1_u12_ao_t(ipoint,2,k,i) &
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+ int2_grad1_u12_ao_t(ipoint,3,l,j) * int2_grad1_u12_ao_t(ipoint,3,k,i) )
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enddo
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end subroutine give_integrals_3_body_bi_ort_ao
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! ---
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