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qp2/src/mo_two_e_ints/ints_erf_3_index.irp.f

29 lines
784 B
Fortran

BEGIN_PROVIDER [double precision, int_erf_3_index, (mo_num,mo_num, mo_num)]
&BEGIN_PROVIDER [double precision, int_erf_3_index_exc,(mo_num,mo_num, mo_num)]
implicit none
BEGIN_DOC
! int_erf_3_index(i,j) = <ij|ij> = (ii|jj) with the erf interaction
!
! int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
END_DOC
integer :: i,j,k,l
double precision :: get_mo_two_e_integral_erf
double precision :: integral
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
l = j
integral = get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_erf_map)
int_erf_3_index(j,i,k) = integral
l = j
integral = get_mo_two_e_integral_erf(i,j,l,k,mo_integrals_erf_map)
int_erf_3_index_exc(j,i,k) = integral
enddo
enddo
enddo
END_PROVIDER