qml.qchem.meanfield_data

meanfield_data(mol_name, geometry, charge, multiplicity, basis, qc_package='pyscf', outpath='.')[source]

Launches the meanfield (Hartree-Fock) electronic structure calculation.

Also builds the path to the directory containing the input data file for quantum simulations. The path to the hdf5-formatted file is os.path.join(outpath, qc_package, basis).

Example usage:

>>> geometry = read_structure('h2_ref.xyz')
>>> meanfield_data('h2', geometry, 0, 1, 'sto-3g', qc_package='pyscf')
./pyscf/sto-3g
Parameters
  • mol_name (str) – name of the molecule

  • geometry (list) – list containing the symbol and Cartesian coordinates for each atom

  • charge (int) – net charge of the molecule

  • multiplicity (int) – spin multiplicity based on the number of unpaired electrons in the Hartree-Fock state

  • basis (str) – atomic basis set. Basis set availability per element can be found here

  • qc_package (str) – quantum chemistry package used to solve Hartree-Fock equations. Either 'pyscf' or 'psi4' can be used

  • outpath (str) – path to ouput directory

Returns

path to the directory containing the file with the Hartree-Fock electronic structure

Return type

str