janus.qm_wrapper.Psi4Wrapper

class janus.qm_wrapper.Psi4Wrapper(method='scf', charge=0, multiplicity=1, reference='rhf', basis='STO-3G', e_convergence=1e-08, d_convergence=1e-08, sys_info=None, sys_info_format=None, **kwargs)

A wrapper class that calls Psi4 to obtain quantum mechanical information. Class inherits from QMWrapper.

__init__(method='scf', charge=0, multiplicity=1, reference='rhf', basis='STO-3G', e_convergence=1e-08, d_convergence=1e-08, sys_info=None, sys_info_format=None, **kwargs)

Initializes a Psi4Wrapper class with a set of parameters for running Psi4

Parameters:param (dict) –

parameters for QM computations Individual parameters include:

  • basis_set : the basis set to use for compuatations,
    default is STO-3G
  • scf_type : scf algorithm, default is density fitting(df)
  • guess_orbitals : type of guess orbitals, default is
    Superposition of Atomic Densities(sad)
  • reference : type of reference wavefunction, default is RHF
  • e_convergence : degree of energy convergence, default is 1e-8
  • d_convergence : degree of density convergence, default is 1e-8
  • method : computation method, default is scf
  • charge_method : method for getting QM charges, default is Mulliken
  • charge : charge of qm system, default is 0
  • multiplicity : spin state of qm system, default is singlet(1)

For more information about these parameters and other possible parameter values consult psicode.org

Methods

__init__([method, charge, multiplicity, …]) Initializes a Psi4Wrapper class with a set of parameters for running Psi4
build_qm_param() Builds a dictionary of QM parameters from input options and saves as self.param
compute_energy() Calls Psi4 to obtain the energy and Psi4 wavefunction object of the QM region and saves as self.energy and self.wavefunction
compute_energy_and_charges([charge_method]) Calls Psi4 to obtain the self.energy, self.wavefunction, and self.charges on each atom.
compute_gradient() Calls Psi4 to obtain the gradient of the QM region and saves it as a numpy array self.gradient
compute_info() Calls Psi4 to obtain the energy, Psi4 wavefunction object, and gradient of the QM region and saves as self.energy, self.wavefuction, and self.gradient
compute_scf_charges([charge_method]) Calls Psi4 to obtain the self.charges on each atom given and saves it as a numpy array.
convert_input() Function not implemented for QM wrappers
convert_trajectory() Function not implemented for QM wrappers
get_energy_and_gradient([traj, geometry, …]) Gets the energy and gradient from a QM computation of the primary subsystem
get_main_charges() Function not implemented for QM wrappers
get_main_info() Function not implemented for QM wrappers
Psi4Wrapper.get_qm_geometry
initialize() Function not implemented for QM wrappers
optimize_geometry() Calls Psi4 to obtain a geometry optimized geometry
set_external_charges() Function not implemented for QM wrappers
set_up_psi4() Sets up a psi4 computation
set_up_reporters() Function not implemented for QM wrappers
take_step(force) Function not implemented for QM wrappers