mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-31 08:35:53 +01:00
implemented the new version of TC 3e fock operator
This commit is contained in:
eginer
parent
8bafde48ed
commit
23c0ccdd67
@ -1,160 +1,178 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh_bi_orth_old, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Fock matrix for opposite spin contribution for bi ortho
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: j, m, i, a
|
||||
double precision :: direct_int, exch_int
|
||||
|
||||
fock_3_mat_a_op_sh_bi_orth_old = 0.d0
|
||||
|
||||
do i = 1, mo_num ! alpha single excitation
|
||||
do a = 1, mo_num ! alpha single excitation
|
||||
|
||||
! ---
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
do m = 1, elec_beta_num
|
||||
call give_integrals_3_body_bi_ort(a, m, j, i, m, j, direct_int)
|
||||
fock_3_mat_a_op_sh_bi_orth_old(a,i) += 1.d0 * direct_int
|
||||
call give_integrals_3_body_bi_ort(a, m, j, j, m, i, exch_int)
|
||||
fock_3_mat_a_op_sh_bi_orth_old(a,i) += -1.d0 * exch_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
do j = 1, elec_beta_num ! beta
|
||||
do m = j+1, elec_beta_num ! beta
|
||||
call give_integrals_3_body_bi_ort(a, m, j, i, m, j, direct_int)
|
||||
fock_3_mat_a_op_sh_bi_orth_old(a,i) += 1.d0 * direct_int
|
||||
call give_integrals_3_body_bi_ort(a, m, j, i, j, m, exch_int)
|
||||
fock_3_mat_a_op_sh_bi_orth_old(a,i) += -1.d0 * exch_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_a_abb_3e_bi_orth_old, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_a_abb_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,beta,beta contribution
|
||||
END_DOC
|
||||
fock_a_abb_3e_bi_orth_old = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_23_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
do k = j+1, elec_beta_num
|
||||
! see contrib_3e_soo
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
|
||||
fock_a_abb_3e_bi_orth_old(a,i) += direct_int - exch_23_int
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
fock_3_mat_a_op_sh_bi_orth_old = - fock_3_mat_a_op_sh_bi_orth_old
|
||||
|
||||
enddo
|
||||
enddo
|
||||
fock_a_abb_3e_bi_orth_old = - fock_a_abb_3e_bi_orth_old
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh_bi_orth, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Fock matrix for opposite spin contribution for bi ortho
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, a
|
||||
double precision :: integral1, integral2, integral3
|
||||
|
||||
fock_3_mat_a_op_sh_bi_orth = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, a, integral1, integral2, integral3) &
|
||||
!$OMP SHARED (mo_num, fock_3_mat_a_op_sh_bi_orth)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do i = 1, mo_num ! alpha single excitation
|
||||
do a = 1, mo_num ! alpha single excitation
|
||||
|
||||
call direct_term_imj_bi_ortho(a, i, integral1)
|
||||
call exch_term_jmi_bi_ortho (a, i, integral2)
|
||||
call exch_term_ijm_bi_ortho (a, i, integral3)
|
||||
|
||||
fock_3_mat_a_op_sh_bi_orth(a,i) += 1.5d0 * integral1 - integral2 - 0.5d0 * integral3
|
||||
BEGIN_PROVIDER [ double precision, fock_a_aba_3e_bi_orth_old, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_a_aba_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,beta contribution
|
||||
END_DOC
|
||||
fock_a_aba_3e_bi_orth_old = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_13_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_alpha_num ! a
|
||||
do k = 1, elec_beta_num ! b
|
||||
! a b a a b a
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
|
||||
fock_a_aba_3e_bi_orth_old(a,i) += direct_int - exch_13_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
fock_3_mat_a_op_sh_bi_orth = - fock_3_mat_a_op_sh_bi_orth
|
||||
|
||||
enddo
|
||||
fock_a_aba_3e_bi_orth_old = - fock_a_aba_3e_bi_orth_old
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_mat_a_sa_sh_bi_orth_old, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Fock matrix for same spin contribution for bi ortho
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: j, m, i, a
|
||||
double precision :: direct_int, cyclic_1, cyclic_2, non_cyclic_1, non_cyclic_2, non_cyclic_3
|
||||
|
||||
fock_3_mat_a_sa_sh_bi_orth_old = 0.d0
|
||||
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
do j = 1, elec_beta_num
|
||||
do m = j+1, elec_beta_num
|
||||
|
||||
call give_integrals_3_body_bi_ort(a, m, j, i, m, j, direct_int)
|
||||
call give_integrals_3_body_bi_ort(a, m, j, j, i, m, cyclic_1)
|
||||
call give_integrals_3_body_bi_ort(a, m, j, m, j, i, cyclic_2)
|
||||
fock_3_mat_a_sa_sh_bi_orth_old(a,i) += direct_int + cyclic_1 + cyclic_2
|
||||
|
||||
call give_integrals_3_body_bi_ort(a, m, j, j, m, i, non_cyclic_1)
|
||||
call give_integrals_3_body_bi_ort(a, m, j, i, j, m, non_cyclic_2)
|
||||
call give_integrals_3_body_bi_ort(a, m, j, m, i, j, non_cyclic_3)
|
||||
fock_3_mat_a_sa_sh_bi_orth_old(a,i) += -1.d0 * (non_cyclic_1 + non_cyclic_2 + non_cyclic_3)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
BEGIN_PROVIDER [ double precision, fock_a_aaa_3e_bi_orth_old, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_a_aaa_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution
|
||||
END_DOC
|
||||
fock_a_aaa_3e_bi_orth_old = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_alpha_num
|
||||
do k = j+1, elec_alpha_num
|
||||
! positive terms :: cycle contrib
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
|
||||
fock_a_aaa_3e_bi_orth_old(a,i) += direct_int + c_3_int + c_minus_3_int
|
||||
! negative terms :: exchange contrib
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
|
||||
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
|
||||
fock_a_aaa_3e_bi_orth_old(a,i) += - exch_13_int - exch_23_int - exch_12_int
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
fock_3_mat_a_sa_sh_bi_orth_old = -fock_3_mat_a_sa_sh_bi_orth_old
|
||||
enddo
|
||||
enddo
|
||||
fock_a_aaa_3e_bi_orth_old = - fock_a_aaa_3e_bi_orth_old
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_old, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_a_tot_3e_bi_orth_old = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions
|
||||
END_DOC
|
||||
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
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_mat_a_sa_sh_bi_orth, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Fock matrix for same spin contribution for bi ortho
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: j, m, i, a
|
||||
double precision :: integral1, integral2, integral3, integral4
|
||||
|
||||
fock_3_mat_a_sa_sh_bi_orth = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, a, integral1, integral2, integral3, integral4) &
|
||||
!$OMP SHARED (mo_num, fock_3_mat_a_sa_sh_bi_orth)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
call direct_term_imj_bi_ortho(a, i, integral1)
|
||||
call cyclic_term_jim_bi_ortho(a, i, integral2)
|
||||
call exch_term_jmi_bi_ortho (a, i, integral3)
|
||||
call exch_term_ijm_bi_ortho (a, i, integral4)
|
||||
fock_3_mat_a_sa_sh_bi_orth(a,i) += 0.5d0 * (integral1 - integral4) + integral2 - integral3
|
||||
BEGIN_PROVIDER [ double precision, fock_b_baa_3e_bi_orth_old, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_b_baa_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,alpha contribution
|
||||
END_DOC
|
||||
fock_b_baa_3e_bi_orth_old = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_23_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_alpha_num
|
||||
do k = j+1, elec_alpha_num
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
|
||||
fock_b_baa_3e_bi_orth_old(a,i) += direct_int - exch_23_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
fock_3_mat_a_sa_sh_bi_orth = -fock_3_mat_a_sa_sh_bi_orth
|
||||
|
||||
enddo
|
||||
fock_b_baa_3e_bi_orth_old = - fock_b_baa_3e_bi_orth_old
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
BEGIN_PROVIDER [ double precision, fock_b_bab_3e_bi_orth_old, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_b_bab_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,beta contribution
|
||||
END_DOC
|
||||
fock_b_bab_3e_bi_orth_old = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_13_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
do k = 1, elec_alpha_num
|
||||
! b a b b a b
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
|
||||
fock_b_bab_3e_bi_orth_old(a,i) += direct_int - exch_13_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
fock_b_bab_3e_bi_orth_old = - fock_b_bab_3e_bi_orth_old
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_b_bbb_3e_bi_orth_old, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_b_bbb_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution
|
||||
END_DOC
|
||||
fock_b_bbb_3e_bi_orth_old = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
do k = j+1, elec_beta_num
|
||||
! positive terms :: cycle contrib
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
|
||||
fock_b_bbb_3e_bi_orth_old(a,i) += direct_int + c_3_int + c_minus_3_int
|
||||
! negative terms :: exchange contrib
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
|
||||
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
|
||||
fock_b_bbb_3e_bi_orth_old(a,i) += - exch_13_int - exch_23_int - exch_12_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
fock_b_bbb_3e_bi_orth_old = - fock_b_bbb_3e_bi_orth_old
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_b_tot_3e_bi_orth_old, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_b_tot_3e_bi_orth_old = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions
|
||||
END_DOC
|
||||
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
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -1,178 +0,0 @@
|
||||
BEGIN_PROVIDER [ double precision, fock_a_abb_3e_bi_orth, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_a_abb_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,beta,beta contribution
|
||||
END_DOC
|
||||
fock_a_abb_3e_bi_orth = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_23_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
do k = j+1, elec_beta_num
|
||||
! see contrib_3e_soo
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
|
||||
fock_a_abb_3e_bi_orth(a,i) += direct_int - exch_23_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
fock_a_abb_3e_bi_orth = - fock_a_abb_3e_bi_orth
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_a_aba_3e_bi_orth, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_a_aba_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,beta contribution
|
||||
END_DOC
|
||||
fock_a_aba_3e_bi_orth = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_13_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_alpha_num ! a
|
||||
do k = 1, elec_beta_num ! b
|
||||
! a b a a b a
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
|
||||
fock_a_aba_3e_bi_orth(a,i) += direct_int - exch_13_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
fock_a_aba_3e_bi_orth = - fock_a_aba_3e_bi_orth
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_a_aaa_3e_bi_orth, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_a_aaa_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution
|
||||
END_DOC
|
||||
fock_a_aaa_3e_bi_orth = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_alpha_num
|
||||
do k = j+1, elec_alpha_num
|
||||
! positive terms :: cycle contrib
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
|
||||
fock_a_aaa_3e_bi_orth(a,i) += direct_int + c_3_int + c_minus_3_int
|
||||
! negative terms :: exchange contrib
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
|
||||
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
|
||||
fock_a_aaa_3e_bi_orth(a,i) += - exch_13_int - exch_23_int - exch_12_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
fock_a_aaa_3e_bi_orth = - fock_a_aaa_3e_bi_orth
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_a_tot_3e_bi_orth = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions
|
||||
END_DOC
|
||||
fock_a_tot_3e_bi_orth = fock_a_abb_3e_bi_orth + fock_a_aba_3e_bi_orth + fock_a_aaa_3e_bi_orth
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_b_baa_3e_bi_orth, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_b_baa_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,alpha contribution
|
||||
END_DOC
|
||||
fock_b_baa_3e_bi_orth = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_23_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_alpha_num
|
||||
do k = j+1, elec_alpha_num
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
|
||||
fock_b_baa_3e_bi_orth(a,i) += direct_int - exch_23_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
fock_b_baa_3e_bi_orth = - fock_b_baa_3e_bi_orth
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_b_bab_3e_bi_orth, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_b_bab_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,beta contribution
|
||||
END_DOC
|
||||
fock_b_bab_3e_bi_orth = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_13_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
do k = 1, elec_alpha_num
|
||||
! b a b b a b
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
|
||||
fock_b_bab_3e_bi_orth(a,i) += direct_int - exch_13_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
fock_b_bab_3e_bi_orth = - fock_b_bab_3e_bi_orth
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_b_bbb_3e_bi_orth, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_b_bbb_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution
|
||||
END_DOC
|
||||
fock_b_bbb_3e_bi_orth = 0.d0
|
||||
integer :: i,a,j,k
|
||||
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
do k = j+1, elec_beta_num
|
||||
! positive terms :: cycle contrib
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
|
||||
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
|
||||
fock_b_bbb_3e_bi_orth(a,i) += direct_int + c_3_int + c_minus_3_int
|
||||
! negative terms :: exchange contrib
|
||||
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
|
||||
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
|
||||
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
|
||||
fock_b_bbb_3e_bi_orth(a,i) += - exch_13_int - exch_23_int - exch_12_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
fock_b_bbb_3e_bi_orth = - fock_b_bbb_3e_bi_orth
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! fock_b_tot_3e_bi_orth = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions
|
||||
END_DOC
|
||||
fock_b_tot_3e_bi_orth = fock_b_bbb_3e_bi_orth + fock_b_bab_3e_bi_orth + fock_b_baa_3e_bi_orth
|
||||
|
||||
END_PROVIDER
|
||||
@ -1,28 +1,28 @@
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_new, (mo_num, mo_num)]
|
||||
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
|
||||
implicit none
|
||||
integer :: i,a,j,k
|
||||
double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
|
||||
fock_a_tot_3e_bi_orth_new = 0.d0
|
||||
fock_a_tot_3e_bi_orth = 0.d0
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
fock_a_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i)
|
||||
fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp1_bi_ortho(a,i)
|
||||
fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp2_bi_ortho(a,i)
|
||||
fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i)
|
||||
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i)
|
||||
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)]
|
||||
BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
|
||||
implicit none
|
||||
integer :: i,a,j,k
|
||||
double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
|
||||
fock_b_tot_3e_bi_orth_new = 0.d0
|
||||
fock_b_tot_3e_bi_orth = 0.d0
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
fock_b_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i)
|
||||
fock_b_tot_3e_bi_orth_new(a,i) += fock_b_tmp2_bi_ortho(a,i)
|
||||
fock_b_tot_3e_bi_orth_new(a,i) += fock_b_tmp1_bi_ortho(a,i)
|
||||
fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i)
|
||||
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i)
|
||||
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user