mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-22 20:42:06 +02:00
29 lines
966 B
Fortran
29 lines
966 B
Fortran
BEGIN_PROVIDER [double precision, mo_pseudo_integrals, (mo_num,mo_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Pseudopotential integrals in |MO| basis
|
|
END_DOC
|
|
|
|
if (read_mo_integrals_pseudo) then
|
|
call ezfio_get_mo_one_e_ints_mo_integrals_pseudo(mo_pseudo_integrals)
|
|
print *, 'MO pseudopotential integrals read from disk'
|
|
else if (do_pseudo) then
|
|
call ao_to_mo( &
|
|
ao_pseudo_integrals, &
|
|
size(ao_pseudo_integrals,1), &
|
|
mo_pseudo_integrals, &
|
|
size(mo_pseudo_integrals,1) &
|
|
)
|
|
else
|
|
mo_pseudo_integrals = 0.d0
|
|
endif
|
|
|
|
if (write_mo_integrals_pseudo) then
|
|
call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(mo_pseudo_integrals)
|
|
print *, 'MO pseudopotential integrals written to disk'
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
|