SCF

APIs:

• Modules API
  • AO Restricted Fock Op
  • AO Restricted Kohn-Sham Op
  • AO Restricted One-Electron Fock Op
  • AO Restricted One-Electron Kohn-Sham Op
  • Core guess
  • Coulomb’s Law
  • Density matrix builder
  • Determinant driver
  • Diagonalization Fock update
  • Electronic energy
  • Fock matrix builder
  • GauXC Basis Converter
  • GauXC Driver
  • GauXC Molecule Converter
  • GauXC Quadrature Batches
  • GauXC XC Energy
  • GauXC XC Potential
  • Generalized eigensolve via Eigen
  • Loop
  • Restricted Fock Op
  • Restricted Kohn-Sham Op
  • Restricted One-Electron Fock Op
  • Restricted One-Electron Kohn-Sham Op
  • SAD guess
  • SCF Driver
  • SCF integral driver
  • snLinK
• C++ API