2020-01-29 21:15:48 +01:00
|
|
|
BEGIN_PROVIDER [double precision, mo_kinetic_integrals, (mo_num,mo_num)]
|
2019-01-25 11:39:31 +01:00
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Kinetic energy integrals in the MO basis
|
|
|
|
|
END_DOC
|
2020-01-29 21:15:48 +01:00
|
|
|
|
|
|
|
|
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'
|
2019-01-25 11:39:31 +01:00
|
|
|
else
|
2020-01-29 21:15:48 +01:00
|
|
|
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'
|
2019-01-25 11:39:31 +01:00
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
2020-02-20 22:22:03 +01:00
|
|
|
BEGIN_PROVIDER [ double precision, mo_kinetic_integrals_diag,(mo_num)]
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! diagonal elements of mo_kinetic_integrals or mo_kinetic_integrals_complex
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
if (is_complex) then
|
|
|
|
|
PROVIDE mo_kinetic_integrals_complex
|
|
|
|
|
do i=1,mo_num
|
|
|
|
|
mo_kinetic_integrals_diag(i) = dble(mo_kinetic_integrals_complex(i,i))
|
|
|
|
|
enddo
|
|
|
|
|
else
|
|
|
|
|
PROVIDE mo_kinetic_integrals
|
|
|
|
|
do i=1,mo_num
|
|
|
|
|
mo_kinetic_integrals_diag(i) = mo_kinetic_integrals(i,i)
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
END_PROVIDER
|
