51 lines
1.1 KiB
INI
51 lines
1.1 KiB
INI
[mo_num]
|
|
type: integer
|
|
doc: Total number of |MOs|
|
|
interface: ezfio
|
|
|
|
[mo_coef]
|
|
type: double precision
|
|
doc: Coefficient of the i-th |AO| on the j-th |MO|
|
|
interface: ezfio
|
|
size: (ao_basis.ao_num,mo_basis.mo_num)
|
|
|
|
[mo_coef_aux]
|
|
type: double precision
|
|
doc: AUX Coefficient of the i-th |AO| on the j-th |MO|
|
|
interface: ezfio
|
|
size: (ao_basis.ao_num,mo_basis.mo_num)
|
|
|
|
[mo_coef_imag]
|
|
type: double precision
|
|
doc: Imaginary part of the MO coefficient of the i-th |AO| on the j-th |MO|
|
|
interface: ezfio
|
|
size: (ao_basis.ao_num,mo_basis.mo_num)
|
|
|
|
[mo_label]
|
|
type: character*(64)
|
|
doc: Label characterizing the MOS (Local, Canonical, Natural, *etc*)
|
|
interface: ezfio
|
|
|
|
[mo_occ]
|
|
type: double precision
|
|
doc: |MO| occupation numbers
|
|
interface: ezfio
|
|
size: (mo_basis.mo_num)
|
|
|
|
[mo_symmetry]
|
|
type: integer
|
|
doc: MOs with the same integer belong to the same irrep.
|
|
interface: ezfio
|
|
size: (mo_basis.mo_num)
|
|
|
|
[mo_class]
|
|
type: MO_class
|
|
doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
|
|
interface: ezfio
|
|
size: (mo_basis.mo_num)
|
|
|
|
[ao_md5]
|
|
type: character*(32)
|
|
doc: MD5 checksum characterizing the |AO| basis set.
|
|
interface: ezfio
|