mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-19 19:52:15 +02:00
34 lines
971 B
Fortran
34 lines
971 B
Fortran
BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)]
|
|
implicit none
|
|
integer :: i1,j1,i,j
|
|
double precision :: c_i1,c_j1
|
|
BEGIN_DOC
|
|
! interaction nuclear electron on the MO basis
|
|
END_DOC
|
|
|
|
mo_pseudo_integral = 0.d0
|
|
|
|
if (.not.do_pseudo) then
|
|
return
|
|
endif
|
|
!$OMP PARALLEL DO DEFAULT(none) &
|
|
!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
|
|
!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
|
|
!$OMP mo_pseudo_integral, ao_pseudo_integral)
|
|
do i = 1, mo_tot_num
|
|
do j = 1, mo_tot_num
|
|
do i1 = 1,ao_num
|
|
c_i1 = mo_coef(i1,i)
|
|
do j1 = 1,ao_num
|
|
c_j1 = c_i1*mo_coef(j1,j)
|
|
mo_pseudo_integral(j,i) = mo_pseudo_integral(j,i) + &
|
|
c_j1 * ao_pseudo_integral(j1,i1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
END_PROVIDER
|
|
|
|
|