2019-01-25 11:39:31 +01:00
|
|
|
BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)]
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i,j,n,l
|
|
|
|
|
BEGIN_DOC
|
2019-02-04 23:51:09 +01:00
|
|
|
! array of the one-electron Hamiltonian on the |MO| basis :
|
|
|
|
|
! sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
|
2019-01-25 11:39:31 +01:00
|
|
|
END_DOC
|
2019-02-04 23:51:09 +01:00
|
|
|
print*,'Providing the one-electron integrals'
|
2019-01-25 11:39:31 +01:00
|
|
|
|
|
|
|
|
IF (read_mo_one_e_integrals) THEN
|
|
|
|
|
call ezfio_get_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals)
|
|
|
|
|
ELSE
|
|
|
|
|
mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals
|
|
|
|
|
|
|
|
|
|
IF (DO_PSEUDO) THEN
|
|
|
|
|
mo_one_e_integrals += mo_pseudo_integrals
|
|
|
|
|
ENDIF
|
|
|
|
|
|
|
|
|
|
ENDIF
|
|
|
|
|
|
|
|
|
|
IF (write_mo_one_e_integrals) THEN
|
|
|
|
|
call ezfio_set_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals)
|
|
|
|
|
print *, 'MO one-e integrals written to disk'
|
|
|
|
|
ENDIF
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
