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qp2/src/mo_guess/pot_mo_ortho_canonical_ints.irp.f
2019-01-25 11:39:31 +01:00

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