chemparseplot.parse.orca.geomscan

For parsing outputs from input files like this: !OPT UHF def2-SVP

B 0 1 = 7.5589039543, 0.2116708996, 33 end end *xyzfile 0 1 h2_base.xyz

Module Contents

Functions

extract_energy_data

Extracts and converts the energy data for a specified energy type.

API

chemparseplot.parse.orca.geomscan.extract_energy_data(data: str, energy_type: str) → tuple[chemparseplot.units.Q_, chemparseplot.units.Q_][source]

Extracts and converts the energy data for a specified energy type.

This function assumes the input data is a blob of text. It searches for ‘Calculated Surface’ followed by the specified energy type (‘Actual’ or ‘SCF’) and extracts the two-column data (distance and energy values) following it. Energies are returned in Hartree and distances in Bohr, as these are the default units used in ORCA.

Parameters

data : str The blob of text containing energy data. energy_type : str The type of energy to search for (‘Actual’ or ‘SCF’).

Returns

tuple[Q_, Q_] A tuple containing two Quantity objects from the pint library. The first element is an array of distances in Bohr, and the second element is an array of energies in Hartree.