exatomic.molcas.output module

Molcas Output Parser

Multiple frames are not currently supported

class exatomic.molcas.output.OrbMeta(name, bases, clsdict)[source]

Bases: TypedMeta

momatrix: alias of MOMatrix

orbital: alias of Orbital

class exatomic.molcas.output.Orb(*args, **kwargs)[source]

Bases: Editor

Parser for molcas coefficient matrix dumps (e.g. RasOrb).

Note

This parser assumes the file contains data from a single calculation (i.e. a single frame).

to_universe()[source]

Convert the editor to a Universe object.

Parameters:

name (str) – Name
description (str) – Description of parsed file
meta (dict) – Optional dictionary of metadata
verbose (bool) – Verbose information on failed parse methods
ignore (bool) – Ignore failed parse methods

parse_momatrix()[source]

property momatrix

property orbital

class exatomic.molcas.output.OutMeta(name, bases, clsdict)[source]

Bases: TypedMeta

atom: alias of Atom

gradient: alias of Gradient

basis_set: alias of BasisSet

basis_set_order: alias of BasisSetOrder

sf_dipole_moment: alias of DataFrame

sf_quadrupole_moment: alias of DataFrame

sf_angmom: alias of DataFrame

sf_energy: alias of DataFrame

so_energy: alias of DataFrame

sf_oscillator: alias of DataFrame

so_oscillator: alias of DataFrame

frequency: alias of Frequency

natural_occ: alias of DataFrame

caspt2_energy: alias of DataFrame

class exatomic.molcas.output.Output(*args, **kwargs)[source]

Bases: Editor

add_orb(path, mocoefs='coef', orbocc='occupation')[source]

Add a MOMatrix and Orbital table to a molcas.Output. If path is an Editor containing momatrix and orbital tables then adds them directly, otherwise assumes it is a molcas.Orb file.

Parameters:

path (str, exatomic.core.editor.Editor) – path to file or Editor object
mocoefs (str) – rename coefficients
orbocc (str) – rename occupations

add_overlap(path)[source]

parse_atom(seward=True)[source]: Parses the atom list generated in SEWARD.

parse_gradient()[source]

parse_frequency(linear=False, normalize=True)[source]

parse_basis_set_order()[source]: Parses the shell ordering scheme if BSSHOW specified in SEWARD.

parse_basis_set()[source]: Parses the primitive exponents, coefficients and shell if BSSHOW specified in SEWARD.

parse_sf_dipole_moment()[source]: Get the Spin-Free electric dipole moment from RASSI

parse_sf_quadrupole_moment()[source]: Get the Spin-Free electric quadrupole moment from RASSI

parse_sf_angmom()[source]: Get the Spin-Free angular momentum from RASSI

parse_sf_energy()[source]: Get the Spin-Free energies from RASSI or RASSCF

parse_so_energy()[source]: Get the Spin-Orbit energies from RASSI

parse_sf_oscillator()[source]: Get the printed Spin-Free oscillators from RASSI

parse_so_oscillator()[source]: Get the printed Spin-Orbit oscillators from RASSI

parse_natural_occ()[source]

parse_caspt2_energy()[source]

property atom

property basis_set

property basis_set_order

property caspt2_energy

property frequency

property gradient

property natural_occ

property sf_angmom

property sf_dipole_moment

property sf_energy

property sf_oscillator

property sf_quadrupole_moment

property so_energy

property so_oscillator

class exatomic.molcas.output.HDFMeta(name, bases, clsdict)[source]

Bases: TypedMeta

atom: alias of Atom

overlap: alias of Overlap

orbital: alias of Orbital

momatrix: alias of MOMatrix

basis_set: alias of BasisSet

basis_set_order: alias of BasisSetOrder

class exatomic.molcas.output.HDF(*args, **kwargs)[source]

Bases: object

to_universe()[source]

parse_atom()[source]

parse_basis_set_order()[source]

parse_orbital()[source]

parse_overlap()[source]

parse_basis_set()[source]

parse_momatrix()[source]

property atom

property basis_set

property basis_set_order

property momatrix

property orbital

property overlap

exatomic.molcas.output.parse_molcas(fp, momatrix=None, overlap=None, occvec=None, **kwargs)[source]

Will parse a Molcas output file. Optionally it will attempt to parse additional information obtained from the same directory from specified Orb files or the AO overlap matrix and density matrix. If density keyword is specified, the momatrix keyword is ignored.

Parameters:

fp (str) – Path to output file
momatrix (str) – file name of the C matrix of interest
overlap (str) – file name of the overlap matrix
occvec (str) – an occupation vector

Returns:

parsed (Editor) –

contains many attributes similar to the: exatomic universe