qmcblip.champ module

ASE CHAMPS Calculator.

class qmcblip.champ.CHAMP(restart=None, ignore_bad_restart_file=<object object>, label='CHAMP', atoms=None, **kwargs)[source]

Bases: ase.calculators.calculator.FileIOCalculator

ASE Calculator for CHAMP.

An ASE calculator for the Quantum Monte Carlo software CHAMP.

Parameters

  • vmc_in (str, optional) – File to read CHAMP settings from.

  • vmc_out (str, optional) – The output file of CHAMP.

  • force_file (str, optional) – The file that CHAMP writes the forces and energies to.

  • pos_file (str, optional) – The file from which CHAMP will read to location of the atoms.

  • champ_loc (str, optional) – Location of the CHAMP executable.

  • nodefile (str, optional) – If set, the calculator will run on multiple nodes for CHAMP.

  • ncore (str, optional) – Amount of cores to run CHAMP on.

  • settings (Settings, optional) – Input settings for CHAMP (OVERRULES VMC.INP).

  • use_opt_wf (bool, optional) – Use the optimized WF from last step.

implemented_properties: List[str] = ['energy', 'forces', 'stress']

Properties calculator can handle (energy, forces, …)

name = 'CHAMP'
default_parameters: Dict[str, Any] = {'champ_loc': '/usr/bin/vmc.mov1', 'force_file': 'write_forces', 'ncore': 1, 'nodefile': None, 'pos_file': 'molecule.xyz', 'settings': None, 'use_opt_wf': False, 'vmc_in': 'vmc.inp', 'vmc_out': 'vmc.out'}

Default parameters

command: Optional[str] = ''

Command used to start calculation

configure(**kwargs)[source]

(Re)configure the CHAMP calculator by setting the keyword arguments.

The tags for the vmc.inp can also be set here.

Parameters

**kwargs – keyword arguments.

write_input(atoms, properties=None, system_changes=None)[source]

Write input file(s).

Call this method first in subclasses so that directories are created automatically.

read(label)[source]

Read atoms, parameters and calculated properties from output file.

Read result from self.label file. Raise ReadError if the file is not there. If the file is corrupted or contains an error message from the calculation, a ReadError should also be raised. In case of succes, these attributes must set:

atoms: Atoms object

The state of the atoms from last calculation.

parameters: Parameters object

The parameter dictionary.

results: dict

Calculated properties like energy and forces.

The FileIOCalculator.read() method will typically read atoms and parameters and get the results dict by calling the read_results() method.

read_results()[source]

Read energy, forces, … from output file(s).