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https://github.com/QuantumPackage/qp2.git
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190 lines
4.6 KiB
Fortran
190 lines
4.6 KiB
Fortran
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subroutine contrib_3e_diag_sss(i, j, k, integral)
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BEGIN_DOC
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! returns the pure same spin contribution to diagonal matrix element of 3e term
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END_DOC
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implicit none
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integer, intent(in) :: 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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call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
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call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
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call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i 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(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
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call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
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call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i 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_diag_soo(i,j,k,integral)
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implicit none
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integer, intent(in) :: i,j,k
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BEGIN_DOC
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! returns the pure same spin contribution to diagonal matrix element of 3e term
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END_DOC
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double precision, intent(out) :: integral
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double precision :: direct_int, exch_23_int
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call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int) ! < i k j | i k j >
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call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)! < i 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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subroutine give_aaa_contrib_bis(integral_aaa)
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implicit none
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double precision, intent(out) :: integral_aaa
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double precision :: integral
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integer :: i,j,k
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integral_aaa = 0.d0
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do i = 1, elec_alpha_num
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do j = i+1, elec_alpha_num
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do k = j+1, elec_alpha_num
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call contrib_3e_diag_sss(i,j,k,integral)
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integral_aaa += integral
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enddo
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enddo
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enddo
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end
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! ---
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subroutine give_aaa_contrib(integral_aaa)
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implicit none
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integer :: i, j, k
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double precision :: integral
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double precision, intent(out) :: integral_aaa
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integral_aaa = 0.d0
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do i = 1, elec_alpha_num
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do j = 1, elec_alpha_num
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do k = 1, elec_alpha_num
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call contrib_3e_diag_sss(i, j, k, integral)
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integral_aaa += integral
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enddo
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enddo
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enddo
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integral_aaa *= 1.d0/6.d0
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return
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end
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! ---
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subroutine give_aab_contrib(integral_aab)
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implicit none
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double precision, intent(out) :: integral_aab
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double precision :: integral
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integer :: i,j,k
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integral_aab = 0.d0
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do i = 1, elec_beta_num
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do j = 1, elec_alpha_num
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do k = 1, elec_alpha_num
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call contrib_3e_diag_soo(i,j,k,integral)
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integral_aab += integral
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enddo
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enddo
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enddo
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integral_aab *= 0.5d0
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end
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subroutine give_aab_contrib_bis(integral_aab)
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implicit none
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double precision, intent(out) :: integral_aab
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double precision :: integral
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integer :: i,j,k
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integral_aab = 0.d0
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do i = 1, elec_beta_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 contrib_3e_diag_soo(i,j,k,integral)
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integral_aab += integral
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enddo
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enddo
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enddo
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end
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subroutine give_abb_contrib(integral_abb)
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implicit none
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double precision, intent(out) :: integral_abb
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double precision :: integral
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integer :: i,j,k
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integral_abb = 0.d0
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do i = 1, elec_alpha_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_diag_soo(i,j,k,integral)
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integral_abb += integral
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enddo
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enddo
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enddo
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integral_abb *= 0.5d0
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end
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subroutine give_abb_contrib_bis(integral_abb)
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implicit none
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double precision, intent(out) :: integral_abb
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double precision :: integral
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integer :: i,j,k
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integral_abb = 0.d0
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do i = 1, elec_alpha_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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call contrib_3e_diag_soo(i,j,k,integral)
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integral_abb += integral
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enddo
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enddo
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enddo
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end
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subroutine give_bbb_contrib_bis(integral_bbb)
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implicit none
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double precision, intent(out) :: integral_bbb
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double precision :: integral
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integer :: i,j,k
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integral_bbb = 0.d0
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do i = 1, elec_beta_num
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do j = i+1, elec_beta_num
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do k = j+1, elec_beta_num
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call contrib_3e_diag_sss(i,j,k,integral)
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integral_bbb += integral
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enddo
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enddo
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enddo
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end
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subroutine give_bbb_contrib(integral_bbb)
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implicit none
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double precision, intent(out) :: integral_bbb
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double precision :: integral
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integer :: i,j,k
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integral_bbb = 0.d0
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do i = 1, elec_beta_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_diag_sss(i,j,k,integral)
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integral_bbb += integral
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enddo
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enddo
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enddo
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integral_bbb *= 1.d0/6.d0
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end
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