2023-02-06 19:26:58 +01:00
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! ---
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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
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double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
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double precision :: ti, tf
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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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fock_3e_uhf_mo_cs = 0.d0
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do a = 1, mo_num
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do b = 1, mo_num
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do j = 1, elec_beta_num
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do i = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
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call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
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call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
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call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
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call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
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call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
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fock_3e_uhf_mo_cs(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij &
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+ I_bij_ija &
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+ I_bij_jai &
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- 2.d0 * I_bij_aji &
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- 2.d0 * I_bij_iaj &
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- 2.d0 * I_bij_jia )
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enddo
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enddo
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enddo
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enddo
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call wall_time(tf)
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!print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
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2023-02-07 16:45:10 +01:00
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BEGIN_DOC
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2023-04-26 08:52:06 +02:00
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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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2023-02-07 16:45:10 +01:00
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END_DOC
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2023-04-26 08:52:06 +02:00
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2023-02-06 19:26:58 +01:00
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implicit none
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integer :: a, b, i, j, o
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double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
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double precision :: ti, tf
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PROVIDE mo_l_coef mo_r_coef
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2023-04-26 08:52:06 +02:00
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PROVIDE fock_3e_uhf_mo_cs
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2023-02-06 19:26:58 +01:00
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2023-04-27 16:52:31 +02:00
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print *, ' Providing fock_3e_uhf_mo_a ...'
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call wall_time(ti)
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2023-02-06 19:26:58 +01:00
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o = elec_beta_num + 1
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fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
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do a = 1, mo_num
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do b = 1, mo_num
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! ---
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do j = o, elec_alpha_num
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do i = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
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call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
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call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
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call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
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call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
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call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
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fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
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+ I_bij_ija &
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+ I_bij_jai &
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- I_bij_aji &
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- I_bij_iaj &
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- 2.d0 * I_bij_jia )
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enddo
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enddo
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! ---
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do j = 1, elec_beta_num
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do i = o, elec_alpha_num
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call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
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call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
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call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
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call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
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call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
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call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
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fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
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+ I_bij_ija &
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+ I_bij_jai &
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- I_bij_aji &
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- 2.d0 * I_bij_iaj &
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- I_bij_jia )
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enddo
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enddo
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! ---
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do j = o, elec_alpha_num
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do i = o, elec_alpha_num
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call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
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call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
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call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
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call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
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call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
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call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
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fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( I_bij_aij &
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+ I_bij_ija &
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+ I_bij_jai &
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- I_bij_aji &
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- I_bij_iaj &
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- I_bij_jia )
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enddo
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enddo
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! ---
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enddo
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enddo
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2023-04-27 16:52:31 +02:00
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call wall_time(tf)
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print *, ' Wall time for fock_3e_uhf_mo_a =', tf - ti
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2023-02-06 19:26:58 +01:00
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
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2023-02-07 16:45:10 +01:00
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BEGIN_DOC
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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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END_DOC
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2023-02-06 19:26:58 +01:00
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implicit none
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integer :: a, b, i, j, o
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double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
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double precision :: ti, tf
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PROVIDE mo_l_coef mo_r_coef
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!print *, ' PROVIDING fock_3e_uhf_mo_b ...'
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call wall_time(ti)
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o = elec_beta_num + 1
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fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
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do a = 1, mo_num
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do b = 1, mo_num
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! ---
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do j = o, elec_alpha_num
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do i = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
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call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
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call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
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call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
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call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
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call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
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fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
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- I_bij_aji &
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- I_bij_iaj )
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enddo
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enddo
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! ---
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do j = 1, elec_beta_num
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do i = o, elec_alpha_num
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call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
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call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
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call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
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call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
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call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
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call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
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fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
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- I_bij_aji &
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- I_bij_jia )
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enddo
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enddo
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! ---
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do j = o, elec_alpha_num
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do i = o, elec_alpha_num
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call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
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call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
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call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
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call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
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call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
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call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
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fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( I_bij_aij &
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- I_bij_aji )
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enddo
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enddo
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! ---
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enddo
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enddo
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call wall_time(tf)
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!print *, ' total Wall time for fock_3e_uhf_mo_b =', tf - ti
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
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BEGIN_DOC
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!
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! Equations (B6) and (B7)
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! g <--> gamma
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! d <--> delta
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! e <--> eta
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! k <--> kappa
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!
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END_DOC
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implicit none
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integer :: g, d, e, k, mu, nu
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double precision :: dm_ge_a, dm_ge_b, dm_ge
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double precision :: dm_dk_a, dm_dk_b, dm_dk
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double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
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double precision :: ti, tf
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double precision, allocatable :: f_tmp(:,:)
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print *, ' PROVIDING fock_3e_uhf_ao_a ...'
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call wall_time(ti)
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fock_3e_uhf_ao_a = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
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!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
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!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
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allocate(f_tmp(ao_num,ao_num))
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f_tmp = 0.d0
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!$OMP DO
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do g = 1, ao_num
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do e = 1, ao_num
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dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
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dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
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dm_ge = dm_ge_a + dm_ge_b
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do d = 1, ao_num
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do k = 1, ao_num
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dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
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dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
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dm_dk = dm_dk_a + dm_dk_b
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do mu = 1, ao_num
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do nu = 1, ao_num
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call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
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call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
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call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
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call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
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call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
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call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
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f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
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+ dm_ge_a * dm_dk_a * i_mugd_eknu &
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+ dm_ge_a * dm_dk_a * i_mugd_knue &
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- dm_ge_a * dm_dk * i_mugd_enuk &
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- dm_ge * dm_dk_a * i_mugd_kenu &
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- dm_ge_a * dm_dk_a * i_mugd_nuke &
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- dm_ge_b * dm_dk_b * i_mugd_nuke )
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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 NOWAIT
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!$OMP CRITICAL
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do mu = 1, ao_num
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do nu = 1, ao_num
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fock_3e_uhf_ao_a(mu,nu) += f_tmp(mu,nu)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(f_tmp)
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!$OMP END PARALLEL
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call wall_time(tf)
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print *, ' total Wall time for fock_3e_uhf_ao_a =', tf - ti
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
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BEGIN_DOC
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!
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! Equations (B6) and (B7)
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!
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! g <--> gamma
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! d <--> delta
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! e <--> eta
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! k <--> kappa
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!
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END_DOC
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implicit none
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integer :: g, d, e, k, mu, nu
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double precision :: dm_ge_a, dm_ge_b, dm_ge
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double precision :: dm_dk_a, dm_dk_b, dm_dk
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double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
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double precision :: ti, tf
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|
double precision, allocatable :: f_tmp(:,:)
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print *, ' PROVIDING fock_3e_uhf_ao_b ...'
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call wall_time(ti)
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fock_3e_uhf_ao_b = 0.d0
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|
!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
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|
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
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|
|
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
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|
|
allocate(f_tmp(ao_num,ao_num))
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|
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|
|
f_tmp = 0.d0
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|
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|
|
!$OMP DO
|
|
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|
|
do g = 1, ao_num
|
|
|
|
|
do e = 1, ao_num
|
|
|
|
|
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
|
|
|
|
|
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
|
|
|
|
|
dm_ge = dm_ge_a + dm_ge_b
|
|
|
|
|
do d = 1, ao_num
|
|
|
|
|
do k = 1, ao_num
|
|
|
|
|
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
|
|
|
|
|
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
|
|
|
|
|
dm_dk = dm_dk_a + dm_dk_b
|
|
|
|
|
do mu = 1, ao_num
|
|
|
|
|
do nu = 1, ao_num
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
|
|
|
|
|
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
|
|
|
|
|
+ dm_ge_b * dm_dk_b * i_mugd_eknu &
|
|
|
|
|
+ dm_ge_b * dm_dk_b * i_mugd_knue &
|
|
|
|
|
- dm_ge_b * dm_dk * i_mugd_enuk &
|
|
|
|
|
- dm_ge * dm_dk_b * i_mugd_kenu &
|
|
|
|
|
- dm_ge_b * dm_dk_b * i_mugd_nuke &
|
|
|
|
|
- dm_ge_a * dm_dk_a * i_mugd_nuke )
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO NOWAIT
|
|
|
|
|
|
|
|
|
|
!$OMP CRITICAL
|
|
|
|
|
do mu = 1, ao_num
|
|
|
|
|
do nu = 1, ao_num
|
|
|
|
|
fock_3e_uhf_ao_b(mu,nu) += f_tmp(mu,nu)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END CRITICAL
|
|
|
|
|
|
|
|
|
|
deallocate(f_tmp)
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
call wall_time(tf)
|
|
|
|
|
print *, ' total Wall time for fock_3e_uhf_ao_b =', tf - ti
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
