qmctorch.scf.calculator.adf module

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

Bases: qmctorch.scf.calculator.calculator_base.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.adf.CalculatorADF2019(atoms, atom_coords, basis, scf, units, molname, savefile)[source]

Bases: qmctorch.scf.calculator.adf.CalculatorADF

get_plams_molecule()[source]

Returns a plams molecule object.

get_plams_settings()[source]

Returns a plams setting object.