shnitsel.io.sharc.qm_helpers#

Attributes#

INTERFACE_READERS

Functions#

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.

Module Contents#

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]]]#