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.

매개변수

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).

예외

ValueError – Invalid Input

__init__(log)

매개변수

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).

예외

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.

반환 형식

Dict[str, int]

반환값

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)

반환 형식

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

반환값

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

매개변수

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

반환 형식

WatsonHamiltonian

반환값

A WatsonHamiltonian

property log

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

반환 형식

List[str]

property quadratic_force_constants

Quadratic force constants. (2 indices, 3 values)

반환 형식

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

반환값

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)

반환 형식

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

반환값

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.