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179 lines
6.7 KiB
Fortran
179 lines
6.7 KiB
Fortran
BEGIN_PROVIDER [ double precision, fock_a_abb_3e_bi_orth_old, (mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! fock_a_abb_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,beta,beta contribution
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END_DOC
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fock_a_abb_3e_bi_orth_old = 0.d0
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integer :: i,a,j,k
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double precision :: direct_int, exch_23_int
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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 = j+1, elec_beta_num
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! see contrib_3e_soo
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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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fock_a_abb_3e_bi_orth_old(a,i) += direct_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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fock_a_abb_3e_bi_orth_old = - fock_a_abb_3e_bi_orth_old
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_a_aba_3e_bi_orth_old, (mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! fock_a_aba_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,beta contribution
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END_DOC
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fock_a_aba_3e_bi_orth_old = 0.d0
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integer :: i,a,j,k
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double precision :: direct_int, exch_13_int
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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 ! a
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do k = 1, elec_beta_num ! b
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! a b a a b a
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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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fock_a_aba_3e_bi_orth_old(a,i) += direct_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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fock_a_aba_3e_bi_orth_old = - fock_a_aba_3e_bi_orth_old
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_a_aaa_3e_bi_orth_old, (mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! fock_a_aaa_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution
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END_DOC
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fock_a_aaa_3e_bi_orth_old = 0.d0
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integer :: i,a,j,k
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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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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 = j+1, elec_alpha_num
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! positive terms :: cycle contrib
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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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fock_a_aaa_3e_bi_orth_old(a,i) += 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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fock_a_aaa_3e_bi_orth_old(a,i) += - exch_13_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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fock_a_aaa_3e_bi_orth_old = - fock_a_aaa_3e_bi_orth_old
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END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_old, (mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! fock_a_tot_3e_bi_orth_old = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions
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END_DOC
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fock_a_tot_3e_bi_orth_old = fock_a_abb_3e_bi_orth_old + fock_a_aba_3e_bi_orth_old + fock_a_aaa_3e_bi_orth_old
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_b_baa_3e_bi_orth_old, (mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! fock_b_baa_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,alpha contribution
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END_DOC
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fock_b_baa_3e_bi_orth_old = 0.d0
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integer :: i,a,j,k
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double precision :: direct_int, exch_23_int
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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 = j+1, 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, i, j, k, exch_23_int)! < a k j | i j k > : E_23
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fock_b_baa_3e_bi_orth_old(a,i) += direct_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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fock_b_baa_3e_bi_orth_old = - fock_b_baa_3e_bi_orth_old
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_b_bab_3e_bi_orth_old, (mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! fock_b_bab_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,beta contribution
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END_DOC
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fock_b_bab_3e_bi_orth_old = 0.d0
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integer :: i,a,j,k
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double precision :: direct_int, exch_13_int
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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_alpha_num
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! b a b b a b
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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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fock_b_bab_3e_bi_orth_old(a,i) += direct_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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fock_b_bab_3e_bi_orth_old = - fock_b_bab_3e_bi_orth_old
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_b_bbb_3e_bi_orth_old, (mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! fock_b_bbb_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution
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END_DOC
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fock_b_bbb_3e_bi_orth_old = 0.d0
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integer :: i,a,j,k
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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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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 = j+1, elec_beta_num
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! positive terms :: cycle contrib
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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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fock_b_bbb_3e_bi_orth_old(a,i) += 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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fock_b_bbb_3e_bi_orth_old(a,i) += - exch_13_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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fock_b_bbb_3e_bi_orth_old = - fock_b_bbb_3e_bi_orth_old
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_b_tot_3e_bi_orth_old, (mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! fock_b_tot_3e_bi_orth_old = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions
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END_DOC
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fock_b_tot_3e_bi_orth_old = fock_b_bbb_3e_bi_orth_old + fock_b_bab_3e_bi_orth_old + fock_b_baa_3e_bi_orth_old
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END_PROVIDER
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