qmlearn.drivers package

Submodules

qmlearn.drivers.core module

class qmlearn.drivers.core.Engine(mol=None, method='rks', basis='6-31g', xc=None, **kwargs)

Bases: object

Attributes

etotal

forces

gamma

kop

ncharge0

ovlp

vext

Methods

calc_gamma
calc_idempotency
calc_ke
calc_ncharge
init
run

calc_gamma(orb=None, occs=None)

calc_idempotency(gamma, ovlp=None, kind=1)

calc_ke(gamma, kop=None)

calc_ncharge(gamma, ovlp=None)

property etotal

property forces

property gamma

init(*args, **kwargs)

property kop

property ncharge0

property ovlp

run(*args, **kwargs)

property vext

qmlearn.drivers.core.atoms2bestplane(atoms, direction=None)

qmlearn.drivers.core.atoms2newdirection(atoms, a=(0, 0, 1), b=(1, 0, 0))

qmlearn.drivers.core.atoms_rmsd(target, atoms, transform=True, **kwargs)

qmlearn.drivers.core.diff_coords(target, pos=None, weights=None, diff_method='rmsd')

qmlearn.drivers.core.get_atoms_axes(atoms)

qmlearn.drivers.core.get_match_rotate(target, atoms, rotate_method='kabsch')

qmlearn.drivers.core.minimize_rmsd_operation(target, atoms, stereo=True, rotate_method='kabsch', reorder_method='hungarian', use_reflection=True, alpha=0.2)

qmlearn.drivers.core.reorder_atoms_indices(target, atoms, reorder_method='hungarian')

qmlearn.drivers.core.rmsd_coords(target, pos, **kwargs)

qmlearn.drivers.mol module

class qmlearn.drivers.mol.QMMol(atoms=None, engine_name='pyscf', method='rks', basis='6-31g', xc=None, occs=None, refatoms=None, engine_options={}, charge=None, engine=None, stereo=True, rotate_method='kabsch', reorder_method='hungarian', use_reflection=True, **kwargs)

Bases: object

Attributes

atom_naos

rotmat

Methods

convert_back
duplicate
init
run

property atom_naos

convert_back(y, prop='gamma', rotate=True, reorder=True, **kwargs)

duplicate(atoms, **kwargs)

engine_calcs = ['calc_gamma', 'calc_ncharge', 'calc_etotal', 'calc_ke', 'calc_dipole', 'calc_quadrupole', 'calc_forces', 'calc_idempotency', 'rotation2rotmat', 'get_atom_naos', 'vext', 'ovlp', 'nao']

init()

property rotmat

run(**kwargs)

qmlearn.drivers.psi4 module

class qmlearn.drivers.psi4.EnginePsi4(**kwargs)

Bases: qmlearn.drivers.core.Engine

Attributes

eri

etotal

forces

gamma

kop

ncharge0

nelectron

ovlp

vext

xcfunc

Methods

calc_dipole
calc_etotal
calc_exc
calc_gamma
calc_idempotency
calc_ke
calc_ncharge
calc_quadrupole
calc_quadrupole_nuclear
init
init_mol
run

calc_dipole(gamma, **kwargs)

calc_etotal(gamma, **kwargs)

calc_exc(gamma)

calc_gamma(orb=None, occs=None)

calc_quadrupole(gamma, traceless=True)

calc_quadrupole_nuclear(mol=None)

property eri

init(**kwargs)

init_mol(mol, basis)

property kop

property nelectron

property ovlp

run(ao_repr=True, **kwargs)

property vext

property xcfunc

qmlearn.drivers.pyscf module

class qmlearn.drivers.pyscf.EnginePyscf(**kwargs)

Bases: qmlearn.drivers.core.Engine

Attributes

etotal

forces

gamma

kop

nao

ncharge0

nelectron

ovlp

vext

Methods

calc_dipole
calc_etotal
calc_forces
calc_gamma
calc_idempotency
calc_ke
calc_ncharge
calc_quadrupole
calc_quadrupole_nuclear
get_atom_naos
init
init_mol
rotation2rotmat
run
run_forces

calc_dipole(gamma, **kwargs)

calc_etotal(gamma, **kwargs)

calc_forces(gamma, **kwargs)

calc_gamma(orb=None, occs=None)

calc_quadrupole(gamma, traceless=True)

calc_quadrupole_nuclear(mol=None)

property etotal

property forces

property gamma

get_atom_naos(mol=None)

init(**kwargs)

init_mol(mol, basis, charge=0)

property kop

property nao

property nelectron

property ovlp

rotation2rotmat(rotation, mol=None)

run(properties=('energy', 'forces'), ao_repr=True, **kwargs)

run_forces(**kwargs)

property vext

qmlearn.drivers.pyscf.gamma2gamma(*args, **kwargs)

qmlearn.drivers.pyscf.gamma2rdm1e(mf, *args, **kwargs)

qmlearn.drivers.pyscf.get_atom_naos(mol)

qmlearn.drivers.pyscf.rotation2rotmat(rotation, mol)

Module contents