mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
26 lines
823 B
Fortran
26 lines
823 B
Fortran
|
BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integrals, (mo_num,mo_num)]
|
||
|
|
implicit none
|
||
|
|
integer :: i1,j1,i,j
|
||
|
|
double precision :: c_i1,c_j1
|
||
|
|
|
||
|
|
ao_ortho_canonical_nucl_elec_integrals = 0.d0
|
||
|
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||
|
|
!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
|
||
|
|
!$OMP SHARED(mo_num,ao_num,ao_ortho_canonical_coef, &
|
||
|
|
!$OMP ao_ortho_canonical_nucl_elec_integrals, ao_integrals_n_e)
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
do i1 = 1,ao_num
|
||
|
|
c_i1 = ao_ortho_canonical_coef(i1,i)
|
||
|
|
do j1 = 1,ao_num
|
||
|
|
c_j1 = c_i1*ao_ortho_canonical_coef(j1,j)
|
||
|
|
ao_ortho_canonical_nucl_elec_integrals(j,i) = ao_ortho_canonical_nucl_elec_integrals(j,i) + &
|
||
|
|
c_j1 * ao_integrals_n_e(j1,i1)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END PARALLEL DO
|
||
|
|
END_PROVIDER
|
||
|
|
|