exatomic.adf.output module

ADF Composite Output

This module provides the primary (user facing) output parser.

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

Bases: TypedMeta

atom

alias of Atom

basis_set

alias of BasisSet

basis_set_order

alias of BasisSetOrder

orbital

alias of Orbital

contribution

alias of DataFrame

excitation

alias of Excitation

momatrix

alias of MOMatrix

sphr_momatrix

alias of MOMatrix

gradient

alias of Gradient

frequency

alias of Frequency

nmr_shielding

alias of NMRShielding

j_coupling

alias of JCoupling

electric_dipole

alias of DataFrame

magnetic_dipole

alias of DataFrame

class exatomic.adf.output.NMR(*args, **kwargs)[source]

Bases: Editor

parse_atom()[source]
parse_nmr_shielding()[source]

Parse the NMR shielding in the cartesian axis represntation.

parse_j_coupling(cartesian=False)[source]

Parse the J Coupling matrices.

Parameters:

cartesian (bool, optional) – Parameter to parse the tensors in the Cartesian axis reprentation. Set to False for the pricipal axis representation. Defaults to True.

property atom
property basis_set
property basis_set_order
property contribution
property electric_dipole
property excitation
property frequency
property gradient
property j_coupling
property magnetic_dipole
property momatrix
property nmr_shielding
property orbital
property sphr_momatrix
class exatomic.adf.output.ADF(*args, **kwargs)[source]

Bases: Editor

The ADF output parser.

parse_atom()[source]
parse_basis_set()[source]
parse_basis_set_order()[source]
parse_orbital()[source]
parse_contribution()[source]
parse_excitation()[source]
parse_momatrix()[source]
parse_sphr_momatrix(verbose=False)[source]

Parser localized momatrix (if present).

If the locorb keyword is used in ADF, an additional momatrix is printed after localization is performed. Parsing this table allows for visualization of these orbitals.

Note

The attr _re_loc_mo is used for parsing this section.

parse_gradient()[source]
parse_frequency()[source]
property atom
property basis_set
property basis_set_order
property contribution
property electric_dipole
property excitation
property frequency
property gradient
property j_coupling
property magnetic_dipole
property momatrix
property nmr_shielding
property orbital
property sphr_momatrix
class exatomic.adf.output.AMS(*args, **kwargs)[source]

Bases: Editor

The ADF output parser for versions newer than 2019

parse_atom()[source]
parse_frequency()[source]
parse_gradient()[source]
parse_excitation()[source]
parse_electric_dipole()[source]
parse_magnetic_dipole()[source]
property atom
property basis_set
property basis_set_order
property contribution
property electric_dipole
property excitation
property frequency
property gradient
property j_coupling
property magnetic_dipole
property momatrix
property nmr_shielding
property orbital
property sphr_momatrix
class exatomic.adf.output.Output(file, *args, **kwargs)[source]

Bases: Editor

parse_atom(**kwargs)[source]
parse_basis_set(**kwargs)[source]
parse_basis_set_order(**kwargs)[source]
parse_orbital(**kwargs)[source]
parse_contribution(**kwargs)[source]
parse_excitation(**kwargs)[source]
parse_momatrix(**kwargs)[source]
parse_sphr_momatrix(**kwargs)[source]
parse_gradient(**kwargs)[source]
parse_frequency(**kwargs)[source]
parse_nmr_shielding(**kwargs)[source]
parse_j_coupling(**kwargs)[source]
parse_electric_dipole(**kwargs)[source]
parse_magnetic_dipole(**kwargs)[source]
property atom
property basis_set
property basis_set_order
property contribution
property electric_dipole
property excitation
property frequency
property gradient
property j_coupling
property magnetic_dipole
property momatrix
property nmr_shielding
property orbital
property sphr_momatrix