3.9. horton.meanfield – Mean-field electronic structure code¶
- 3.9.1.
horton.meanfield.bond_order– Generic implementation of bond orders for mean-field wavefunctions - 3.9.2.
horton.meanfield.builtin– Built-in energy terms - 3.9.3.
horton.meanfield.cext– C++ extensions - 3.9.4.
horton.meanfield.convergence– Evaluation of convergence criteria - 3.9.5.
horton.meanfield.gridgroup– Container for observables involving numerical integration - 3.9.6.
horton.meanfield.guess– Initial guesses for wavefunctions - 3.9.7.
horton.meanfield.hamiltonian– Mean-field DFT/HF Hamiltonian data structures - 3.9.8.
horton.meanfield.libxc– Interface to LDA, GGA and hybrid functionals from LibXC - 3.9.9.
horton.meanfield.observable– Base classes for energy terms and other observables of the wavefunction - 3.9.10.
horton.meanfield.occ– Occupation number models - 3.9.11.
horton.meanfield.project– Projection of 1-electron orbitals to a new basis set - 3.9.12.
horton.meanfield.response– Evaluation of response functions - 3.9.13.
horton.meanfield.rotate– Rotation of orbitals - 3.9.14.
horton.meanfield.scf– Basic Self-Consistent Field (SCF) algorithm - 3.9.15.
horton.meanfield.scf_cdiis– Commutator DIIS SCF algorithm - 3.9.16.
horton.meanfield.scf_diis– Abstract DIIS code used by the different DIIS implementations - 3.9.17.
horton.meanfield.scf_ediis– Energy DIIS SCF algorithm - 3.9.18.
horton.meanfield.scf_ediis2– EDIIS+DIIS SCF algorithm - 3.9.19.
horton.meanfield.scf_oda– Optimal Damping SCF algorithm - 3.9.20.
horton.meanfield.utils– Utility functions