shnitsel.io.sharc.qm_helpers¶

Attributes¶

`set_sharc_state_type_and_name_defaults`(dataset, ...[, ...])	Apply default sharc naming scheme to a dataset and set the state order appropriately.
`read_molcas_qm_info`(dataset, qm_path)	An attempt to read QM-interface info from SHARC 2.x and 3.0 MOLCAS interface data.
`read_columbus_qm_info`(dataset, qm_path)	An attempt to read QM-interface info from SHARC 2.x and 3.0 COLUMBUS interface data.

set_sharc_state_type_and_name_defaults(dataset, multiplicity_counts, multiplicity_charges=None)¶

Apply default sharc naming scheme to a dataset and set the state order appropriately.

Can also be used to set the charges per state.

Parameters:

dataset (xr.Dataset) – The input dataset to set the states on
multiplicity_counts (List[int] | int) – The list of amount of states of different multiplicities or the number of singlet states
multiplicity_charges (List | int | float, optional) – The list of charges of different states or the charge to apply to all states. If not set, no charge will be set for all states

Returns:

The dataset with state types, names and charges applied.

Return type:

xr.Dataset

read_molcas_qm_info(dataset, qm_path)¶

An attempt to read QM-interface info from SHARC 2.x and 3.0 MOLCAS interface data.

Used to determine the charge of the molecule.

Parameters:

dataset (xr.Dataset) – Input set to access certain features of the setup
qm_path (pathlib.Path) – Path to the QM/ folder in the simulation directory

Returns:

Resulting settings.

Return type:

Dict[str, Any]

read_columbus_qm_info(dataset, qm_path)¶

An attempt to read QM-interface info from SHARC 2.x and 3.0 COLUMBUS interface data.

Used to determine the charge of the molecule.

Parameters:

dataset (xr.Dataset) – Input set to access certain features of the setup
qm_path (pathlib.Path) – Path to the QM/ folder in the simulation directory

Returns:

Resulting settings.

Return type:

Dict[str, Any]

INTERFACE_READERS: Dict[str, Callable[[xarray.Dataset, pathlib.Path], Dict[str, Any]]]¶