mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
30 lines
816 B
Fortran
30 lines
816 B
Fortran
BEGIN_PROVIDER [ double precision, ao_one_e_integrals,(ao_num,ao_num)]
|
|
&BEGIN_PROVIDER [ double precision, ao_one_e_integrals_diag,(ao_num)]
|
|
implicit none
|
|
integer :: i,j,n,l
|
|
BEGIN_DOC
|
|
! One-electron Hamiltonian in the |AO| basis.
|
|
END_DOC
|
|
|
|
IF (read_ao_one_e_integrals) THEN
|
|
call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
|
|
ELSE
|
|
ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
|
|
|
|
IF (DO_PSEUDO) THEN
|
|
ao_one_e_integrals += ao_pseudo_integrals
|
|
ENDIF
|
|
ENDIF
|
|
|
|
DO j = 1, ao_num
|
|
ao_one_e_integrals_diag(j) = ao_one_e_integrals(j,j)
|
|
ENDDO
|
|
|
|
IF (write_ao_one_e_integrals) THEN
|
|
call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
|
|
print *, 'AO one-e integrals written to disk'
|
|
ENDIF
|
|
|
|
END_PROVIDER
|
|
|