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quantum_package/plugins/Integrals_erf/integrals_3_index.irp.f
2017-04-15 19:15:10 +02:00

23 lines
688 B
Fortran

BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_tot_num_align,mo_tot_num, mo_tot_num)]
&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_tot_num_align,mo_tot_num, mo_tot_num)]
implicit none
integer :: i,j,k,l
double precision :: get_mo_bielec_integral
double precision :: integral
do k = 1, mo_tot_num
do i = 1, mo_tot_num
do j = 1, mo_tot_num
l = j
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
big_array_coulomb_integrals(j,i,k) = integral
l = j
integral = get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral
enddo
enddo
enddo
END_PROVIDER