qmctorch.scf.calculator package

Submodules

Module contents

class qmctorch.scf.calculator.CalculatorBase(atoms, atom_coords, basis, scf, units, molname, calcname, savefile)[source]

Bases: object

run()[source]
save_data()[source]
static normalize_columns(mat)[source]

Normalize a matrix column-wise.

Parameters:

normalized (mat {np.ndarray} -- the matrix to be) –

Returns:

np.ndarray – normalized matrix

class qmctorch.scf.calculator.CalculatorADF(atoms, atom_coords, basis, scf, units, molname, savefile)[source]

Bases: CalculatorBase

run()[source]

Run the calculation using ADF.

init_plams()[source]

Init PLAMS.

get_plams_molecule()[source]

Returns a plams molecule object.

get_plams_settings()[source]

Returns a plams setting object.

get_basis_data(kffile)[source]

Save the basis information needed to compute the AO values.

static read_array(kf, section, name)[source]

read a data from the kf file

Parameters:

  • kf (file handle) – kf file

  • section (str) – name of the section

  • name (str) – name of the property

Returns:

data

Return type:

np.data

class qmctorch.scf.calculator.CalculatorADF2019(atoms, atom_coords, basis, scf, units, molname, savefile)[source]

Bases: CalculatorADF

get_plams_molecule()[source]

Returns a plams molecule object.

get_plams_settings()[source]

Returns a plams setting object.

class qmctorch.scf.calculator.CalculatorPySCF(atoms, atom_coords, basis, scf, units, molname, savefile)[source]

Bases: CalculatorBase

run()[source]

Run the scf calculation using PySCF.

get_basis_data(mol, rhf)[source]

Save the data to HDF5

Parameters:

  • Molecule (mol {pyscf.gto.M} -- psycf) –

  • object (rhf {pyscf.scf} -- scf) –

get_atoms_str()[source]

Refresh the atom string (use after atom move).

static get_bas_n(mol)[source]