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

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