qiskit.chemistry.drivers.GaussianLogResult

class GaussianLogResult(log)

Result for Gaussian™ 16 log driver.

This result allows access to selected data from the log file that is not available via the use Gaussian 16 interfacing code when using the MatrixElement file. Since this parses the text output it is subject to the format of the log file.

Parâmetros

log (Union[str, List[str]]) – The log contents conforming to Gaussian™ 16 format either as a single string containing new line characters, or as a list of strings. If the single string has no new line characters it is treated a file name and the file contents will be read (a valid log file would be multiple lines).

Levanta

ValueError – Invalid Input

__init__(log)

Parâmetros

log (Union[str, List[str]]) – The log contents conforming to Gaussian™ 16 format either as a single string containing new line characters, or as a list of strings. If the single string has no new line characters it is treated a file name and the file contents will be read (a valid log file would be multiple lines).

Levanta

ValueError – Invalid Input

Methods

__init__(log)	type log Union[str, List[str]]
get_watson_hamiltonian([normalize])	Get the force constants as a WatsonHamiltonian

Attributes

a_to_h_numbering	A to H numbering mapping.
cubic_force_constants	Cubic force constants.
log	The complete Gaussian log in the form of a list of strings.
quadratic_force_constants	Quadratic force constants.
quartic_force_constants	Quartic force constants.

property a_to_h_numbering

A to H numbering mapping.

Tipo de retorno

Dict[str, int]

Retorna

Dictionary mapping string A numbering such as ‘1’, ‘3a’ etc from forces modes to H integer numbering

property cubic_force_constants

Cubic force constants. (3 indices, 3 values)

Tipo de retorno

List[Tuple[str, str, str, float, float, float]]

Retorna

A list of tuples each with 3 index values and 3 constant values. An empty list is returned if no such data is present in the log.

get_watson_hamiltonian(normalize=True)

Get the force constants as a WatsonHamiltonian

Parâmetros

normalize (bool) – Whether to normalize the factors or not

Tipo de retorno

WatsonHamiltonian

Retorna

A WatsonHamiltonian

property log

The complete Gaussian log in the form of a list of strings.

Tipo de retorno

List[str]

property quadratic_force_constants

Quadratic force constants. (2 indices, 3 values)

Tipo de retorno

List[Tuple[str, str, float, float, float]]

Retorna

A list of tuples each with 2 index values and 3 constant values. An empty list is returned if no such data is present in the log.

property quartic_force_constants

Quartic force constants. (4 indices, 3 values)

Tipo de retorno

List[Tuple[str, str, str, str, float, float, float]]

Retorna

A list of tuples each with 4 index values and 3 constant values. An empty list is returned if no such data is present in the log.