mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
29 lines
784 B
Fortran
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
|
|
|