mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:13:38 +01:00
28 lines
764 B
Fortran
28 lines
764 B
Fortran
|
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
|
||
|
|
|