mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-06 03:14:44 +02:00
27 lines
838 B
Fortran
27 lines
838 B
Fortran
BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)]
|
|
implicit none
|
|
integer :: i,j,n,l
|
|
BEGIN_DOC
|
|
! array of the mono electronic hamiltonian on the MOs basis :
|
|
! sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
|
|
END_DOC
|
|
print*,'Providing the mono electronic integrals'
|
|
|
|
IF (do_pseudo) THEN
|
|
do j = 1, mo_tot_num
|
|
do i = 1, mo_tot_num
|
|
mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) &
|
|
+ mo_pseudo_integral(i,j)
|
|
enddo
|
|
enddo
|
|
|
|
ELSE
|
|
do j = 1, mo_tot_num
|
|
do i = 1, mo_tot_num
|
|
mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
|
|
enddo
|
|
enddo
|
|
|
|
END IF
|
|
END_PROVIDER
|