API Documentation

• calculator
  • band()
  • band_normcons()
  • energy()
  • energy_normcons()
• crystal
  • Crystal
• energy
  • band_energy()
  • external()
  • hartree()
  • kinetic()
  • nuclear_repulsion()
  • total_energy()
  • xc_lda()
• entropy
  • fermi_dirac()
• ewald
  • ewald_coulomb_repulsion()
• grid
  • cubic_mask()
  • estimate_max_cutoff_energy()
  • g2cell_vectors()
  • g2r_vector_grid()
  • g_vectors()
  • grid_vector_radius()
  • k_vectors()
  • proper_grid_size()
  • r2g_vector_grid()
  • r_vectors()
  • spherical_mask()
  • translation_vectors()
• hamiltonian
  • hamiltonian_matrix()
  • hamiltonian_matrix_trace()
• kinetic
  • kinetic_operator()
• occupation
  • gamma()
  • idempotent()
  • idempotent_param_init()
  • uniform()
• potential
  • effective()
  • external()
  • external_reciprocal()
  • hartree()
  • hartree_reciprocal()
  • xc_lda()
• pseudopotential
  • normcons
  • local
  • dataclass
  • utils
  • beta
  • interpolate
  • spherical
• planewave
  • coeff()
  • density_grid()
  • density_grid_reciprocal()
  • param_init()
  • wave_grid()
  • wave_r()