mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-19 03:37:08 +02:00
470 lines
13 KiB
Fortran
470 lines
13 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
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BEGIN_DOC
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!
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! Alpha part of the Fock matrix from three-electron terms
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!
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! WARNING :: non hermitian if bi-ortho MOS used
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!
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! This calculation becomes the dominant part one the integrals are provided
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!
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END_DOC
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implicit none
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integer :: i, a
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double precision :: t0, t1
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!print*, ' Providing fock_a_tot_3e_bi_orth ...'
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!call wall_time(t0)
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE fock_cs_3e_bi_orth fock_a_tmp1_bi_ortho fock_a_tmp2_bi_ortho
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fock_a_tot_3e_bi_orth = 0.d0
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do i = 1, mo_num
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do a = 1, mo_num
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fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth (a,i)
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fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i)
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fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i)
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enddo
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enddo
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!call wall_time(t1)
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!print*, ' Wall time for fock_a_tot_3e_bi_orth =', t1-t0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
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BEGIN_DOC
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!
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! Beta part of the Fock matrix from three-electron terms
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!
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! WARNING :: non hermitian if bi-ortho MOS used
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!
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! This calculation becomes the dominant part one the integrals are provided
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!
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END_DOC
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implicit none
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integer :: i, a
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PROVIDE mo_l_coef mo_r_coef
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fock_b_tot_3e_bi_orth = 0.d0
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do i = 1, mo_num
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do a = 1, mo_num
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fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth (a,i)
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fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i)
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fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i)
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
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implicit none
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integer :: i, a, j, k
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double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
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double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
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double precision :: t0, t1
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double precision, allocatable :: tmp(:,:)
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!print*, ' Providing fock_cs_3e_bi_orth ...'
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!call wall_time(t0)
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PROVIDE mo_l_coef mo_r_coef
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! to PROVIDE stuffs
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, contrib)
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fock_cs_3e_bi_orth = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (i, a, j, k, direct_int, c_3_int, c_minus_3_int, exch_13_int, exch_23_int, exch_12_int, tmp) &
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!$OMP SHARED (mo_num, elec_beta_num, fock_cs_3e_bi_orth)
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allocate(tmp(mo_num,mo_num))
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tmp = 0.d0
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!$OMP DO
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do i = 1, mo_num
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do a = 1, mo_num
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do j = 1, elec_beta_num
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do k = 1, elec_beta_num
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!!call contrib_3e_sss(a,i,j,k,contrib_sss)
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!!call contrib_3e_soo(a,i,j,k,contrib_soo)
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!!call contrib_3e_sos(a,i,j,k,contrib_sos)
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!!contrib = 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
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call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
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! negative terms :: exchange contrib
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call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
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call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
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call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
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tmp(a,i) += 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) -1.5d0 * exch_13_int - exch_23_int
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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 i = 1, mo_num
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do a = 1, mo_num
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fock_cs_3e_bi_orth(a,i) += tmp(a,i)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(tmp)
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!$OMP END PARALLEL
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fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth
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!call wall_time(t1)
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!print*, ' Wall time for fock_cs_3e_bi_orth =', t1-t0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
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implicit none
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integer :: i, a, j, k, ee
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double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
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double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
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double precision :: t0, t1
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double precision, allocatable :: tmp(:,:)
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!print*, ' Providing fock_a_tmp1_bi_ortho ...'
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!call wall_time(t0)
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PROVIDE mo_l_coef mo_r_coef
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! to PROVIDE stuffs
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, contrib)
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ee = elec_beta_num + 1
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fock_a_tmp1_bi_ortho = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (i, a, j, k, direct_int, c_3_int, c_minus_3_int, exch_13_int, exch_23_int, exch_12_int, tmp) &
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!$OMP SHARED (mo_num, elec_alpha_num, elec_beta_num, ee, fock_a_tmp1_bi_ortho)
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allocate(tmp(mo_num,mo_num))
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tmp = 0.d0
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!$OMP DO
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do i = 1, mo_num
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do a = 1, mo_num
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do j = ee, elec_alpha_num
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do k = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
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call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
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call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
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call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
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call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
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tmp(a,i) += 1.5d0 * (direct_int - exch_13_int) + 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
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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 i = 1, mo_num
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do a = 1, mo_num
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fock_a_tmp1_bi_ortho(a,i) += tmp(a,i)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(tmp)
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!$OMP END PARALLEL
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fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
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!call wall_time(t1)
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!print*, ' Wall time for fock_a_tmp1_bi_ortho =', t1-t0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
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implicit none
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integer :: i, a, j, k, ee
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double precision :: contrib_sss
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double precision :: t0, t1
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double precision, allocatable :: tmp(:,:)
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!print*, ' Providing fock_a_tmp2_bi_ortho ...'
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!call wall_time(t0)
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PROVIDE mo_l_coef mo_r_coef
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! to PROVIDE stuffs
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call contrib_3e_sss(1, 1, 1, 1, contrib_sss)
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ee = elec_beta_num + 1
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fock_a_tmp2_bi_ortho = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (i, a, j, k, contrib_sss, tmp) &
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!$OMP SHARED (mo_num, elec_alpha_num, ee, fock_a_tmp2_bi_ortho)
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allocate(tmp(mo_num,mo_num))
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tmp = 0.d0
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!$OMP DO
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do i = 1, mo_num
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do a = 1, mo_num
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do j = 1, elec_alpha_num
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do k = ee, elec_alpha_num
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call contrib_3e_sss(a, i, j, k, contrib_sss)
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tmp(a,i) += 0.5d0 * contrib_sss
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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 i = 1, mo_num
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do a = 1, mo_num
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fock_a_tmp2_bi_ortho(a,i) += tmp(a,i)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(tmp)
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!$OMP END PARALLEL
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!call wall_time(t1)
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!print*, ' Wall time for fock_a_tmp2_bi_ortho =', t1-t0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_b_tmp1_bi_ortho, (mo_num, mo_num)]
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implicit none
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integer :: i, a, j, k, ee
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double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
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double precision :: t0, t1
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double precision, allocatable :: tmp(:,:)
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!print*, ' Providing fock_b_tmp1_bi_ortho ...'
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!call wall_time(t0)
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PROVIDE mo_l_coef mo_r_coef
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! to PROVIDE stuffs
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, direct_int)
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ee = elec_beta_num + 1
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fock_b_tmp1_bi_ortho = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (i, a, j, k, direct_int, exch_13_int, exch_23_int, tmp) &
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!$OMP SHARED (mo_num, elec_beta_num, elec_alpha_num, ee, fock_b_tmp1_bi_ortho)
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allocate(tmp(mo_num,mo_num))
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tmp = 0.d0
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!$OMP DO
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do i = 1, mo_num
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do a = 1, mo_num
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do j = 1, elec_beta_num
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do k = ee, elec_alpha_num
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
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call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
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tmp(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
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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 i = 1, mo_num
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do a = 1, mo_num
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fock_b_tmp1_bi_ortho(a,i) += tmp(a,i)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(tmp)
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!$OMP END PARALLEL
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fock_b_tmp1_bi_ortho = - fock_b_tmp1_bi_ortho
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!call wall_time(t1)
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!print*, ' Wall time for fock_b_tmp1_bi_ortho =', t1-t0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)]
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implicit none
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integer :: i, a, j, k, ee
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double precision :: contrib_soo
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double precision :: t0, t1
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double precision, allocatable :: tmp(:,:)
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!print*, ' Providing fock_b_tmp2_bi_ortho ...'
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!call wall_time(t0)
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PROVIDE mo_l_coef mo_r_coef
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! to PROVIDE stuffs
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call contrib_3e_soo(1, 1, 1, 1, contrib_soo)
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ee = elec_beta_num + 1
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fock_b_tmp2_bi_ortho = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (i, a, j, k, contrib_soo, tmp) &
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!$OMP SHARED (mo_num, elec_alpha_num, ee, fock_b_tmp2_bi_ortho)
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allocate(tmp(mo_num,mo_num))
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tmp = 0.d0
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!$OMP DO
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do i = 1, mo_num
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do a = 1, mo_num
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do j = ee, elec_alpha_num
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do k = 1, elec_alpha_num
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call contrib_3e_soo(a, i, j, k, contrib_soo)
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tmp(a,i) += 0.5d0 * contrib_soo
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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 i = 1, mo_num
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do a = 1, mo_num
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fock_b_tmp2_bi_ortho(a,i) += tmp(a,i)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(tmp)
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!$OMP END PARALLEL
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!call wall_time(t1)
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!print*, ' Wall time for fock_b_tmp2_bi_ortho =', t1-t0
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END_PROVIDER
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! ---
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subroutine contrib_3e_sss(a, i, j, k, integral)
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BEGIN_DOC
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! returns the pure same spin contribution to F(a,i) from two orbitals j,k
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END_DOC
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implicit none
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integer, intent(in) :: a, i, j, k
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double precision, intent(out) :: integral
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double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
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PROVIDE mo_l_coef mo_r_coef
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
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call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
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integral = direct_int + c_3_int + c_minus_3_int
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! negative terms :: exchange contrib
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call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
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call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
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call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
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integral += - exch_13_int - exch_23_int - exch_12_int
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integral = -integral
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end
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! ---
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subroutine contrib_3e_soo(a,i,j,k,integral)
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BEGIN_DOC
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! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k
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END_DOC
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implicit none
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integer, intent(in) :: a, i, j, k
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double precision, intent(out) :: integral
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double precision :: direct_int, exch_23_int
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PROVIDE mo_l_coef mo_r_coef
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
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integral = direct_int - exch_23_int
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integral = -integral
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end
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! ---
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subroutine contrib_3e_sos(a, i, j, k, integral)
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BEGIN_DOC
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! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
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END_DOC
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PROVIDE mo_l_coef mo_r_coef
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implicit none
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integer, intent(in) :: a, i, j, k
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double precision, intent(out) :: integral
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double precision :: direct_int, exch_13_int
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
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integral = direct_int - exch_13_int
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integral = -integral
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end
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! ---
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