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qp2/src/mo_one_e_ints/kin_mo_ints.irp.f

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2019-01-25 11:39:31 +01:00
BEGIN_PROVIDER [double precision, mo_kinetic_integrals, (mo_num,mo_num)]
implicit none
BEGIN_DOC
! Kinetic energy integrals in the MO basis
END_DOC
if (read_mo_integrals_kinetic) then
call ezfio_get_mo_one_e_ints_mo_integrals_kinetic(mo_kinetic_integrals)
print *, 'MO kinetic integrals read from disk'
else
call ao_to_mo( &
ao_kinetic_integrals, &
size(ao_kinetic_integrals,1), &
mo_kinetic_integrals, &
size(mo_kinetic_integrals,1) &
)
endif
if (write_mo_integrals_kinetic) then
call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(mo_kinetic_integrals)
print *, 'MO kinetic integrals written to disk'
endif
END_PROVIDER