prop-sapt

Contents:

  • Installation
    • Requirements
    • Installing a release
    • Development install
    • Optional packages
    • Verifying the installation
  • Usage Guide
    • Basic Workflow
    • Creating a Dimer
    • SAPT Energy Calculations
    • Property Calculations
    • Density Matrix Calculations
    • Finite-Field Properties
      • SAPT
      • Any Psi4 energy method
    • Command-Line Runner
      • Basis sets missing from Psi4
    • Advanced Options
      • Customizing Calculations
    • Hellmann-Feynman Forces
    • Evaluating at Arbitrary Points
    • Fragment Populations
    • Cube File Utilities
      • Generating cube files
      • Working with cubes
      • Visualization
    • Known limitations
  • Examples
    • Scripts
    • Notebooks

API Documentation:

  • API Reference
    • Dimer Class
      • Dimer
        • Dimer.clear_theta_amplitudes()
        • Dimer.evaluate_density()
        • Dimer.evaluate_esp()
        • Dimer.evaluate_orbital()
        • Dimer.fragment_operators()
        • Dimer.get_cpscf_ra()
        • Dimer.get_cpscf_sb()
        • Dimer.get_psi4_basisset()
        • Dimer.get_psi4_molecule()
        • Dimer.get_psi4_wavefunction()
        • Dimer.get_theta_amplitudes()
        • Dimer.make_cube()
        • Dimer.save_cube()
        • Dimer.store_theta_amplitudes()
    • Properties
      • calc_induced_dipole()
      • calc_property()
      • perform_property_contractions()
    • Densities
      • BATCHED_COMPONENTS
      • DENSITY_COMPONENTS
      • MATRIX_FORMATS
      • calc_densities()
      • calc_density_matrix()
      • density_mo_to_ao()
    • Density Artifacts
      • Classes
      • Functions
      • ArtifactError
      • CONVENTIONS
      • DENSITIES_FILENAME
      • DENSITIES_FORMAT
      • DensitySet
        • DensitySet.check()
        • DensitySet.components
        • DensitySet.fragments
        • DensitySet.matrices
        • DensitySet.metadata
        • DensitySet.path
        • DensitySet.total()
        • DensitySet.wavefunction()
        • DensitySet.wavefunction_data()
      • FORMAT_VERSION
      • artifact_metadata()
      • load_densities()
      • save_densities()
    • Invariant Checks
      • Classes
      • Functions
      • InvariantWarning
      • check_charge_closure()
      • check_partition_of_unity()
      • check_symmetric()
    • Fragments
      • Classes
      • Functions
      • DimerFragments
        • DimerFragments.A
        • DimerFragments.B
        • DimerFragments.atomic_numbers
        • DimerFragments.check_same_system()
        • DimerFragments.coordinates
        • DimerFragments.extra
        • DimerFragments.fragment_of()
        • DimerFragments.fragments
        • DimerFragments.from_dict()
        • DimerFragments.from_molecule()
        • DimerFragments.natom
        • DimerFragments.real
        • DimerFragments.symbols
        • DimerFragments.to_dict()
      • Fragment
        • Fragment.atoms
        • Fragment.charge
        • Fragment.label
        • Fragment.multiplicity
      • parse_fragments()
    • SAPT Driver
      • calc_sapt_energy()
      • print_sapt_summary()
    • Finite-Field Properties
      • calc_ff_dipole()
      • calc_ff_sapt_dipole()
      • calculate_ff_dipole_along_axis()
      • calculate_ff_sapt_dipole_along_axis()
      • finite_field_property()
      • finite_field_sapt()
    • Runner
      • add_basis_dirs()
      • as_run_config()
      • build_dimer()
      • run()
      • setup_psi4()
    • Run Configuration
      • ConfigError
      • RunConfig
        • RunConfig.applied_basis_overrides()
        • RunConfig.basis
        • RunConfig.basis_dirs
        • RunConfig.basis_overrides
        • RunConfig.df_basis_sapt
        • RunConfig.df_basis_scf
        • RunConfig.effective_psi4_options()
        • RunConfig.functional
        • RunConfig.grac_A
        • RunConfig.grac_B
        • RunConfig.memory_gb
        • RunConfig.method_tag
        • RunConfig.output_dir()
        • RunConfig.output_dir_template
        • RunConfig.propsapt_options
        • RunConfig.psi4_options
        • RunConfig.psi4_output
        • RunConfig.reference
        • RunConfig.source
        • RunConfig.tasks
        • RunConfig.threads
        • RunConfig.to_dict()
      • load_config()
      • resolve_config()
    • Basis Set Overrides
      • apply_basis_overrides()
      • load_basis_overrides()
    • Fetching Basis Sets
      • BasisFetchError
      • fetch_basis_file()
    • Command-Line Interface
      • build_parser()
      • main()
    • propSAPT Options
      • PropsaptOptions
        • PropsaptOptions.__contains__()
        • PropsaptOptions.__getitem__()
        • PropsaptOptions.__iter__()
        • PropsaptOptions.__len__()
        • PropsaptOptions.get_options_dict()
      • check_if_valid_option()
      • get_propsapt_options()
      • reset_propsapt_options()
      • set_propsapt_options()
    • Utility Functions
      • CalcTimer
        • CalcTimer.__enter__()
        • CalcTimer.__exit__()
        • CalcTimer.__init__()
      • changed_psi4_options()
      • energy_printer()
      • package_version()
      • prepare_path()
      • trace_memory_peak()
    • Point Evaluation
      • Functions
      • evaluate_basis_functions()
      • evaluate_density()
      • evaluate_esp()
      • evaluate_orbital()
    • Fragment Populations
      • Classes
      • Functions
      • FragmentOperators
        • FragmentOperators.__init__()
        • FragmentOperators.ao_overlap
        • FragmentOperators.charge()
        • FragmentOperators.closure_error()
        • FragmentOperators.dipole()
        • FragmentOperators.first_moment()
        • FragmentOperators.fragments
        • FragmentOperators.from_grid()
        • FragmentOperators.nbf
        • FragmentOperators.overlap()
        • FragmentOperators.population()
      • QuadratureGrid
        • QuadratureGrid.atom_index
        • QuadratureGrid.points
        • QuadratureGrid.weights
      • becke_fragment_weights()
      • hirshfeld_fragment_weights()
      • molecular_grid()
    • Cube Files
      • Cube
        • Cube.atoms
        • Cube.comment1
        • Cube.comment2
        • Cube.copy()
        • Cube.from_file()
        • Cube.integrate()
        • Cube.moved_charge()
        • Cube.n_atoms
        • Cube.n_x
        • Cube.n_y
        • Cube.n_z
        • Cube.origin
        • Cube.save()
        • Cube.volumetric_data
        • Cube.voxel_volume
        • Cube.x_vector
        • Cube.y_vector
        • Cube.z_vector
      • add_cubes()
      • calculate_isocontour()
      • cosine_similarity()
      • make_cube()
      • prepare_grid()
      • read_cube_file()
      • save_cube_file()
      • subtract_cubes()
      • translate_cube()
    • Forces
      • Functions
      • calc_force_at_nuc()
      • calc_force_nuc_nuc()
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© Copyright 2026, Bartosz Tyrcha.

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