exatomic.algorithms package

Submodules

• exatomic.algorithms.angles module
  • Two Body Properties Computations
  • angles()
  • compute_angles_out_of_core()
• exatomic.algorithms.basis module
  • Basis Function Manipulation
  • gen_enum_cartesian()
  • spherical_harmonics()
  • solid_harmonics()
  • car2sph()
  • diff_expr()
  • evaluate_expr()
  • BasisFunctions
    • BasisFunctions.integrals()
    • BasisFunctions.enum_shell()
    • BasisFunctions.evaluate()
    • BasisFunctions.evaluate_diff()
  • compute_uncontracted_basis_set_order()
• exatomic.algorithms.car2sph module
  • car2sph_scaled()
• exatomic.algorithms.delocalization module
  • Delocalization
  • plot_energy()
  • combine_curvature()
  • compute_curvature()
  • functional_results()
  • tuning_results()
• exatomic.algorithms.diffusion module
  • Diffusion Coefficients
  • einstein_relation()
• exatomic.algorithms.displacement module
  • Computation of Displacement
  • absolute_squared_displacement()
• exatomic.algorithms.distance module
  • Two Body Properties Computations
  • pdist_ortho()
  • pdist_ortho_nv()
  • pdist()
  • pdist_nv()
• exatomic.algorithms.geometry module
  • Geometry
  • make_small_molecule()
• exatomic.algorithms.harmonics module
  • Spherical and Solid Harmonics
  • SolidHarmonics
  • solid_harmonics()
• exatomic.algorithms.indexing module
  • Indexing
  • starts_count()
  • starts_counts()
• exatomic.algorithms.interpolation module
  • Interpolation
  • interpolate_j2()
• exatomic.algorithms.neighbors module
  • Neighbor Selection Algorithms
  • periodic_nearest_neighbors_by_atom()
  • periodic_nearest_neighbors_by_atom_large()
• exatomic.algorithms.numerical module
  • Numerical methods and classes
  • fac()
  • fac2()
  • dfac21()
  • choose()
  • sdist()
  • density_from_momatrix()
  • density_as_square()
  • momatrix_as_square()
  • reorder_matrix()
• exatomic.algorithms.orbital module
  • Numerical Orbital Functions
  • add_molecular_orbitals()
  • add_density()
  • add_orb_ang_mom()
• exatomic.algorithms.orbital_util module
  • Molecular Orbital Utilities
  • compare_fields()
  • numerical_grid_from_field_params()
  • make_fps()
• exatomic.algorithms.overlap module
  • Overlap computation
• exatomic.algorithms.packing module
  • Cell Packing Utilities
• exatomic.algorithms.pcf module
  • Pair Correlation Functions
  • radial_pair_correlation()
  • radial_pcf_out_of_core()