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qp2/src/mo_basis/EZFIO.cfg

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2019-01-25 11:39:31 +01:00
[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)
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[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)
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[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)
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[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_class]
type: MO_class
doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
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interface: ezfio
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size: (mo_basis.mo_num)
[ao_md5]
type: character*(32)
doc: MD5 checksum characterizing the |AO| basis set.
interface: ezfio