mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 20:02:20 +01:00
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)]
|
||
|
|
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
|
||
|
|
enddo
|
||
|
|
fock_a_abb_3e_bi_orth_old = - fock_a_abb_3e_bi_orth_old
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
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
|
||
|
|
enddo
|
||
|
|
fock_a_aba_3e_bi_orth_old = - fock_a_aba_3e_bi_orth_old
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
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
|
||
|
|
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_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
|
||
|
|
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
|