mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-14 17:25:29 +02:00
61 lines
2.9 KiB
Fortran
61 lines
2.9 KiB
Fortran
BEGIN_PROVIDER [double precision, mo_dipole_x , (mo_tot_num,mo_tot_num)]
|
|
&BEGIN_PROVIDER [double precision, mo_dipole_y , (mo_tot_num,mo_tot_num)]
|
|
&BEGIN_PROVIDER [double precision, mo_dipole_z , (mo_tot_num,mo_tot_num)]
|
|
BEGIN_DOC
|
|
! array of the integrals of MO_i * x MO_j
|
|
! array of the integrals of MO_i * y MO_j
|
|
! array of the integrals of MO_i * z MO_j
|
|
END_DOC
|
|
implicit none
|
|
|
|
call ao_to_mo( &
|
|
ao_dipole_x, &
|
|
size(ao_dipole_x,1), &
|
|
mo_dipole_x, &
|
|
size(mo_dipole_x,1) &
|
|
)
|
|
call ao_to_mo( &
|
|
ao_dipole_y, &
|
|
size(ao_dipole_y,1), &
|
|
mo_dipole_y, &
|
|
size(mo_dipole_y,1) &
|
|
)
|
|
call ao_to_mo( &
|
|
ao_dipole_z, &
|
|
size(ao_dipole_z,1), &
|
|
mo_dipole_z, &
|
|
size(mo_dipole_z,1) &
|
|
)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, mo_spread_x , (mo_tot_num,mo_tot_num)]
|
|
&BEGIN_PROVIDER [double precision, mo_spread_y , (mo_tot_num,mo_tot_num)]
|
|
&BEGIN_PROVIDER [double precision, mo_spread_z , (mo_tot_num,mo_tot_num)]
|
|
BEGIN_DOC
|
|
! array of the integrals of MO_i * x^2 MO_j
|
|
! array of the integrals of MO_i * y^2 MO_j
|
|
! array of the integrals of MO_i * z^2 MO_j
|
|
END_DOC
|
|
implicit none
|
|
call ao_to_mo( &
|
|
ao_spread_x, &
|
|
size(ao_spread_x,1), &
|
|
mo_spread_x, &
|
|
size(mo_spread_x,1) &
|
|
)
|
|
call ao_to_mo( &
|
|
ao_spread_y, &
|
|
size(ao_spread_y,1), &
|
|
mo_spread_y, &
|
|
size(mo_spread_y,1) &
|
|
)
|
|
call ao_to_mo( &
|
|
ao_spread_z, &
|
|
size(ao_spread_z,1), &
|
|
mo_spread_z, &
|
|
size(mo_spread_z,1) &
|
|
)
|
|
END_PROVIDER
|
|
|