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.
Parameters
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).
Raises
ValueError – Invalid Input
__init__
__init__(log)
Parameters
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).
Raises
ValueError – Invalid Input
Methods
__init__(log) | type logUnion[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. |
a_to_h_numbering
A to H numbering mapping.
Return type
Dict[str, int]
Returns
Dictionary mapping string A numbering such as ‘1’, ‘3a’ etc from forces modes to H integer numbering
cubic_force_constants
Cubic force constants. (3 indices, 3 values)
Return type
List[Tuple[str, str, str, float, float, float]]
Returns
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
get_watson_hamiltonian(normalize=True)
Get the force constants as a WatsonHamiltonian
Parameters
normalize (bool) – Whether to normalize the factors or not
Return type
WatsonHamiltonian
Returns
A WatsonHamiltonian
log
The complete Gaussian log in the form of a list of strings.
Return type
List[str]
quadratic_force_constants
Quadratic force constants. (2 indices, 3 values)
Return type
List[Tuple[str, str, float, float, float]]
Returns
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.
quartic_force_constants
Quartic force constants. (4 indices, 3 values)
Return type
List[Tuple[str, str, str, str, float, float, float]]
Returns
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.