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.
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call()[source]
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make_full(mtx_s_phi)[source]
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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.
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save_results(eigs, mtx_phi, out=None, mesh_results_name=None, eig_results_name=None)[source]
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setup_options()[source]
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setup_output()[source]
Setup various file names for the output directory given by
self.problem.output_dir.
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solve_eigen_problem()[source]