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qp2/src/mo_two_e_ints/integrals_3_index.irp.f

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2019-01-25 11:39:31 +01:00
BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_num,mo_num, mo_num)]
&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_num,mo_num, mo_num)]
implicit none
BEGIN_DOC
! big_array_coulomb_integrals(i,j) = <ij|ij> = (ii|jj)
!
! big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
END_DOC
integer :: i,j,k,l
double precision :: get_two_e_integral
double precision :: integral
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
l = j
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
big_array_coulomb_integrals(j,i,k) = integral
l = j
integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral
enddo
enddo
enddo
END_PROVIDER