sfepy.physics.schroedinger_app module

class sfepy.physics.schroedinger_app.SchroedingerApp(conf, options, output_prefix, **kwargs)[source]

Base application for electronic structure calculations.

Subclasses should typically override solve_eigen_problem() method.

This class allows solving only simple single electron problems, e.g. well, oscillator, hydrogen atom and boron atom with 1 electron.

call()[source]
make_full(mtx_s_phi)[source]
static process_options(options)[source]

Application options setup. Sets default values for missing non-compulsory options.

Options:

save_eig_vectors : (from_largest, from_smallest) or None
If None, save all.
save_results(eigs, mtx_phi, out=None, mesh_results_name=None, eig_results_name=None)[source]
setup_options()[source]
setup_output()[source]

Setup various file names for the output directory given by self.problem.output_dir.

solve_eigen_problem()[source]
sfepy.physics.schroedinger_app.guess_n_eigs(n_electron, n_eigs=None)[source]

Guess the number of eigenvalues (energies) to compute so that the smearing iteration converges. Passing n_eigs overrides the guess.