qmcblip.gamess package

GAMESS

class qmcblip.gamess.WavefunctionCreator(atoms, champ_loc)[source]

Bases: object

Tool for creating CHAMP-compatible wavefunctions using GAMESS.

Parameters

  • atoms (ase.Atoms) – atoms object.

  • champ_loc (Path) – CHAMP basedir location.

run_gamess(label, **kwargs)[source]

Run a GAMESS simulation.

Parameters

  • label (str) – simulation name.

  • **kwargs – other input for GAMESS.

convert_to_champ(simname)[source]

Convert GAMESS output to CHAMP input.

create_champ_input()[source]

Create CHAMP input.

Returns

CHAMP settings object.

Return type

Settings

class qmcblip.gamess.Presets[source]

Bases: object

Presets for different GAMESS simulations.

class Template(*, userscr: pathlib.Path = None)[source]

Bases: pydantic.main.BaseModel

Template for preset.

userscr: pathlib.Path
build(champ_loc)[source]

Build the wavefunction.

Parameters

champ_loc (Path) – location of CHAMP base directory.

Returns

CHAMP settings object.

Return type

qmcblip.champio.Settings

class C2(*, userscr: pathlib.Path = None, rhf: qmcblip.gamess.utils.Presets.C2.RHF = RHF(contrl={'scftyp': 'RHF', 'runtyp': 'ENERGY', 'mult': 1, 'normf': 1, 'coord': 'UNIQUE', 'units': 'BOHR', 'ecp': 'READ'}, system={'timlim': 60, 'memory': 1000000}, basis={'extfil': '.TRUE.', 'gbasis': 'BFD-D'}, guess={'guess': 'HUCKEL'}, ecp=True), cas: qmcblip.gamess.utils.Presets.C2.CAS = CAS(contrl={'scftyp': 'MCSCF', 'runtyp': 'ENERGY', 'mult': 1, 'normf': 0, 'coord': 'UNIQUE', 'units': 'BOHR', 'ecp': 'READ', 'ICHARG': 0}, system={'mwords': 500}, basis={'extfil': '.TRUE.', 'gbasis': 'BFD-D'}, guess={'guess': 'MOREAD', 'norb': 28, 'norder': 1}, drt={'mxnint': 50000, 'nmcc': 2, 'ndoc': 2, 'nval': 2, 'next': - 1, 'group': 'NONE', 'istsym': 1, 'fors': '.TRUE.', 'nprt': 0}, mcscf={'cistep': 'GUGA', 'fullnr': '.TRUE.', 'maxit': 200}, gugdia={'prttol': 0.0, 'kprint': 2, 'nstate': 1, 'itermx': 200}, ecp=True, vec='rhf'), ci: qmcblip.gamess.utils.Presets.C2.CI = CI(contrl={'scftyp': 'NONE', 'runtyp': 'ENERGY', 'mult': 1, 'normf': 0, 'coord': 'UNIQUE', 'units': 'BOHR', 'ecp': 'READ', 'cityp': 'GUGA', 'ICHARG': 0}, system={'mwords': 500}, basis={'extfil': '.TRUE.', 'gbasis': 'BFD-D'}, guess={'guess': 'MOREAD', 'norb': 28, 'norder': 0, 'prtmo': '.TRUE.'}, cidrt={'mxnint': 50000, 'nfzc': 2, 'ndoc': 2, 'nval': 2, 'next': - 1, 'group': 'NONE', 'istsym': 1, 'fors': '.TRUE.', 'nprt': 2}, mcscf={'cistep': 'GUGA', 'fullnr': '.TRUE.', 'maxit': 200}, gugdia={'prttol': 0.0, 'kprint': 2, 'nstate': 1, 'itermx': 200}, ecp=True, vec='cas'), atoms: ase.atoms.Atoms = Atoms(symbols='C2', pbc=False))[source]

Bases: qmcblip.gamess.utils.Presets.Template

Preset for C2 wavefunction.

class RHF(*, contrl: dict = {'coord': 'UNIQUE', 'ecp': 'READ', 'mult': 1, 'normf': 1, 'runtyp': 'ENERGY', 'scftyp': 'RHF', 'units': 'BOHR'}, system: dict = {'memory': 1000000, 'timlim': 60}, basis: dict = {'extfil': '.TRUE.', 'gbasis': 'BFD-D'}, guess: dict = {'guess': 'HUCKEL'}, ecp: bool = True)[source]

Bases: pydantic.main.BaseModel

RHF simulation for C2.

class CAS(*, contrl: dict = {'ICHARG': 0, 'coord': 'UNIQUE', 'ecp': 'READ', 'mult': 1, 'normf': 0, 'runtyp': 'ENERGY', 'scftyp': 'MCSCF', 'units': 'BOHR'}, system: dict = {'mwords': 500}, basis: dict = {'extfil': '.TRUE.', 'gbasis': 'BFD-D'}, guess: dict = {'guess': 'MOREAD', 'norb': 28, 'norder': 1}, drt: dict = {'fors': '.TRUE.', 'group': 'NONE', 'istsym': 1, 'mxnint': 50000, 'ndoc': 2, 'next': - 1, 'nmcc': 2, 'nprt': 0, 'nval': 2}, mcscf: dict = {'cistep': 'GUGA', 'fullnr': '.TRUE.', 'maxit': 200}, gugdia: dict = {'itermx': 200, 'kprint': 2, 'nstate': 1, 'prttol': 0.0}, ecp: bool = True, vec: str = 'rhf')[source]

Bases: pydantic.main.BaseModel

CAS simulation for C2.

class CI(*, contrl: dict = {'ICHARG': 0, 'cityp': 'GUGA', 'coord': 'UNIQUE', 'ecp': 'READ', 'mult': 1, 'normf': 0, 'runtyp': 'ENERGY', 'scftyp': 'NONE', 'units': 'BOHR'}, system: dict = {'mwords': 500}, basis: dict = {'extfil': '.TRUE.', 'gbasis': 'BFD-D'}, guess: dict = {'guess': 'MOREAD', 'norb': 28, 'norder': 0, 'prtmo': '.TRUE.'}, cidrt: dict = {'fors': '.TRUE.', 'group': 'NONE', 'istsym': 1, 'mxnint': 50000, 'ndoc': 2, 'next': - 1, 'nfzc': 2, 'nprt': 2, 'nval': 2}, mcscf: dict = {'cistep': 'GUGA', 'fullnr': '.TRUE.', 'maxit': 200}, gugdia: dict = {'itermx': 200, 'kprint': 2, 'nstate': 1, 'prttol': 0.0}, ecp: bool = True, vec: str = 'cas')[source]

Bases: pydantic.main.BaseModel

CI simulation for C2.

rhf: qmcblip.gamess.utils.Presets.C2.RHF
cas: qmcblip.gamess.utils.Presets.C2.CAS
ci: qmcblip.gamess.utils.Presets.C2.CI

Submodules