qmcblip package

QMCblip

class qmcblip.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).

class qmcblip.Settings(*, general: qmcblip.champio.Settings.General, molecule: pathlib.Path, basis_num_info: pydantic.types.FilePath, determinants: pydantic.types.FilePath, orbitals: pydantic.types.FilePath, jastrow: pydantic.types.FilePath, jastrow_der: pydantic.types.FilePath, symmetry: pydantic.types.FilePath = None, ase: qmcblip.champio.Settings.Ase = Ase(iase=1, iforce_analy=0, node_cutoff=1, enode_cutoff=0.05), electrons: qmcblip.champio.Settings.Electrons, optwf: qmcblip.champio.Settings.Optwf = Optwf(ioptwf=1, ioptci=1, ioptjas=1, ioptorb=1, nextorb=100, no_active=1, nopt_iter=1, isample_cmat=0, energy_tol=0.0), pseudo: qmcblip.champio.Settings.Pseudo = Pseudo(nloc=4, nquad=6), blocking_vmc: qmcblip.champio.Settings.BlockingVmc = BlockingVmc(vmc_nstep=20, vmc_nblk=400, vmc_nblkeq=1, vmc_nconf_new=0), **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

Data class containing CHAMP configuration.

This class can hold the neccessery configuration to run CHAMP.

class General(*, title: str, pool: pydantic.types.DirectoryPath = PosixPath('pool'), basis: str, pseudopot: str = None, mode: str = 'vmc_one_mpi1', seed: int = 1837465927472523, eunit: str = 'Hartrees', **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

General module class.

title: str

title of the simulation.

Type: str

pool: pydantic.types.DirectoryPath

location of the pool directory.

Type: path, optional

basis: str

basis to use (located in pool).

Type: str

pseudopot: Optional[str]

pseudopotential to use.

Type: str, optional

mode: str

QMC mode.

Type: str, optional

seed: int

seed for CHAMP.

Type: int, optional

eunit: str

energy units.

Type: str, optional

class Ase(*, iase: int = 1, iforce_analy: int = 0, node_cutoff: int = 1, enode_cutoff: float = 0.05, **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

ASE module class.

iase: int

iforce_analy: int

node_cutoff: int

enode_cutoff: float

class Electrons(*, nup: int, nelec: int, **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

Electrons module class.

nup: int

amount of electrons with upspin.

Type: int

nelec: int

total amount of electrons.

Type: int

class Optwf(*, ioptwf: int = 1, ioptci: int = 1, ioptjas: int = 1, ioptorb: int = 1, nextorb: int = 100, no_active: int = 1, nopt_iter: int = 1, isample_cmat: int = 0, energy_tol: float = 0.0, **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

Wavefunction optimization module class.

ioptwf: int

ioptci: int

ioptjas: int

ioptorb: int

nextorb: int

no_active: int

nopt_iter: int

isample_cmat: int

energy_tol: float

class BlockingVmc(*, vmc_nstep: int = 20, vmc_nblk: int = 400, vmc_nblkeq: int = 1, vmc_nconf_new: int = 0, **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

VMC module class.

vmc_nstep: int

vmc_nblk: int

vmc_nblkeq: int

vmc_nconf_new: int

class Pseudo(*, nloc: int = 4, nquad: int = 6, **extra_data: Any)[source]

Bases: pydantic.main.BaseModel

Pseudopotential module class.

nloc: int

nquad: int

general: qmcblip.champio.Settings.General

molecule: pathlib.Path

path to molecule geometry.

Type: path

basis_num_info: pydantic.types.FilePath

path to basis info.

Type: path

determinants: pydantic.types.FilePath

path to the determinants file.

Type: path

orbitals: pydantic.types.FilePath

path to the orbitals file.

Type: path

jastrow: pydantic.types.FilePath

path to the jastrow file.

Type: path

jastrow_der: pydantic.types.FilePath

path to the jastrow derivatives file.

Type: path

symmetry: Optional[pydantic.types.FilePath]

path to the symmetry file.

Type: optional

ase: qmcblip.champio.Settings.Ase

electrons: qmcblip.champio.Settings.Electrons

optwf: qmcblip.champio.Settings.Optwf

pseudo: qmcblip.champio.Settings.Pseudo

blocking_vmc: qmcblip.champio.Settings.BlockingVmc

write(filename='vmc.inp')[source]

Write a this dataclass containing the CHAMP configuration to an input file.

Parameters: filename (str, optional) – input file to write to.

classmethod read(filename: Union[str, pathlib.Path]) → pydantic.main.BaseModel[source]

Read the CHAMP input file and convert it to a dictionary format

Parameters: filename (str, optional) – file of the input file to read and write to.
Returns: Settings object containing CHAMP configuration.
Return type: Settings

use_opt_wf()[source]: Function to replace the orbitals, determinants and jastrow with the optimized files.

todict()[source]

Return a dictionary of the class.

Returns: json dictionary.
Return type: str

qmcblip.cleanup(*args)[source]

Remove files created by CHAMP.

This function can cleanup the directory of the simulation. Add files as arguments to include (if not in default list) or exclude (if in default list) files.

Parameters: *args – filesnames to include (if not in default list) or exclude (if in default list).

qmcblip.traj_to_db(traj_file, db_file, append=False)[source]

Convert ASE trajectory file to database.

Additionally, the tag ‘relaxed’ is set to False.

Parameters

traj_file (Path) – trajectory filename.
db_file (Path) – database filename.
append (bool) – append to a current database if it exists. If database file does not exists this does nothing.

qmcblip.otf_to_db(otf_file, db_file, append=False)[source]

Convert FLARE OTF file to database.

Additionally, the tag ‘relaxed’ is set to False.

Parameters

otf_file (Path) – OTF filename.
db_file (Path) – database filename.
append (bool) – append to a current database if it exists. If database file does not exists this does nothing.

qmcblip package

Subpackages

Submodules