qmctorch.scf.calculator.pyscf module

class qmctorch.scf.calculator.pyscf.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]