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40 lines
896 B
Fortran
40 lines
896 B
Fortran
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BEGIN_PROVIDER [double precision, mo_tc_effec2e_int, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! mo_tc_effec2e_int(p,q,s,t) = < p q| V(12) | s t > + \sum_i < p q i | L(123)| s t i >
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!
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! the potential V(12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
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!
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END_DOC
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implicit none
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integer :: i, j, k, l, ii
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double precision :: integral
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PROVIDE mo_bi_ortho_tc_two_e_chemist
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do j = 1, mo_num
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do i = 1, mo_num
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do l = 1, mo_num
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do k = 1, mo_num
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mo_tc_effec2e_int(k,l,i,j) = mo_bi_ortho_tc_two_e_chemist(k,i,l,j)
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do ii = 1, elec_alpha_num
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call give_integrals_3_body_bi_ort(k, l, ii, i, j, ii, integral)
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mo_tc_effec2e_int(k,l,i,j) -= 2.d0 * integral
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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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FREE mo_bi_ortho_tc_two_e_chemist
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END_PROVIDER
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! ---
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