2017-11-27 10:58:32 +01:00
|
|
|
BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num,mo_tot_num)]
|
2016-09-22 11:28:27 +02:00
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Kinetic energy integrals in the MO basis
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
if (read_mo_one_integrals) then
|
2018-10-17 15:56:55 +02:00
|
|
|
call ezfio_get_mo_basis_integral_kinetic(mo_kinetic_integral)
|
2016-09-22 11:28:27 +02:00
|
|
|
print *, 'MO kinetic integrals read from disk'
|
|
|
|
|
else
|
|
|
|
|
call ao_to_mo( &
|
|
|
|
|
ao_kinetic_integral, &
|
|
|
|
|
size(ao_kinetic_integral,1), &
|
|
|
|
|
mo_kinetic_integral, &
|
2016-09-22 12:28:12 +02:00
|
|
|
size(mo_kinetic_integral,1) &
|
2016-09-22 11:28:27 +02:00
|
|
|
)
|
|
|
|
|
endif
|
|
|
|
|
if (write_mo_one_integrals) then
|
2018-10-17 15:56:55 +02:00
|
|
|
call ezfio_set_mo_basis_integral_kinetic(mo_kinetic_integral)
|
2016-09-22 11:28:27 +02:00
|
|
|
print *, 'MO kinetic integrals written to disk'
|
|
|
|
|
endif
|
2014-04-16 22:16:32 +02:00
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
