mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-28 08:02:20 +02:00
27 lines
1.0 KiB
Fortran
27 lines
1.0 KiB
Fortran
BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Kinetic energy integrals in the MO basis
|
|
END_DOC
|
|
|
|
if (read_mo_one_integrals) then
|
|
call read_one_e_integrals('mo_kinetic_integral', mo_kinetic_integral,&
|
|
size(mo_kinetic_integral,1), size(mo_kinetic_integral,2))
|
|
print *, 'MO kinetic integrals read from disk'
|
|
else
|
|
call ao_to_mo( &
|
|
ao_kinetic_integral, &
|
|
size(ao_kinetic_integral,1), &
|
|
mo_kinetic_integral, &
|
|
size(mo_kinetic_integral,1) &
|
|
)
|
|
endif
|
|
if (write_mo_one_integrals) then
|
|
call write_one_e_integrals('mo_kinetic_integral', mo_kinetic_integral,&
|
|
size(mo_kinetic_integral,1), size(mo_kinetic_integral,2))
|
|
print *, 'MO kinetic integrals written to disk'
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|