28 lines
1.0 KiB
Fortran
28 lines
1.0 KiB
Fortran
BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num,mo_tot_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! interaction nuclear electron on the MO basis
|
|
END_DOC
|
|
|
|
if (read_mo_one_integrals) then
|
|
call read_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
|
|
size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
|
|
print *, 'MO pseudopotential integrals read from disk'
|
|
else
|
|
call ao_to_mo( &
|
|
ao_pseudo_integral, &
|
|
size(ao_pseudo_integral,1), &
|
|
mo_pseudo_integral, &
|
|
size(mo_pseudo_integral,1) &
|
|
)
|
|
endif
|
|
if (write_mo_one_integrals) then
|
|
call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
|
|
size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
|
|
print *, 'MO pseudopotential integrals written to disk'
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
|