scf

class scf.SCF(options=None, pce=0.0, pprint=True)

SCF Implementation

Parameters

  • options (dict) – Options to handle the SCF calculation

  • pce (double) – Point charges energy

compute_energy(PSI)

Computes the total energy for a multi-species system.

compute_energy_components(PSI)

Computes the total energy for a multi-species system.

compute_energy_single(psi, show=False)

Computes the total energy for a multi-species system.

property energy

The total energy

get(key, default=None)

Returns the option key of the SCF object

hmulti(PSI, pprint=True)

Perform SCF iteration for all species in this object.

multi(PSI, pprint=True, case=0)

Perform SCF iteration for all species in this object.

Parameters

  • psi (WaveFunction) – WaveFunction object for one species.

  • pprint (bool) – Whether to print or not the progress of the calculation.

nmulti(PSI, pprint=True)

Perform SCF iteration for all species in this object.

nsingle(psi, pprint=True)

Perform Numerical SCF procedure for one species.

Parameters

  • psi (WaveFunction) – WaveFunction object for one species.

  • pprint (bool) – Whether to print or not the progress of the calculation.

property pce

The point charges energy

show_results(PSI)

Prints detailed results of the calculation

single(psi, pprint=False, diis=True, other_psi=None)

Perform SCF procedure for one species.

Parameters

  • psi (WaveFunction) – WaveFunction object for one species.

  • pprint (bool) – Whether to print or not the progress of the calculation.