API

System:

• System
  • atomic_element
  • elementary_particle
  • input_parser
  • molecular_system
  • napmo
  • timer

Grids:

• Grids
  • angular
  • atomic
  • becke
  • cubic_spline
  • extrapolation
  • lebedev
  • multi_grid
  • poisson_solver
  • radial
  • radial_transform

Functionals:

• Functional
  • interspecies_correlation
  • xc_interface

GTO:

• Gaussian Type Orbitals (GTO)
  • basis_set
  • contracted_gaussian
  • primitive_gaussian

SCF:

• Self-Consistent Field (SCF)
  • scf
  • convergence

Solvers:

• Solver
  • Density Functional Theory (DFT) Solver
  • Hartree-Fock (HF) Solver

WaveFunctions:

• WaveFunction
  • ndpsi
  • nkinetic
  • nnuclear
  • ntwobody
  • psi_analytic
  • psi_base
  • psi_hybrid
  • psi_numeric
  • psi_optimization

Data:

• Data
  • databases
  • constants
    • UnitsDatabase

Utilities:

• Utilitites
  • cell
  • int1d
  • ode2