|
MADNESS 0.10.1
|
This is the complete list of members for madness::SCF, including all inherited members.
| aeps | madness::SCF | |
| amo | madness::SCF | |
| analyze_vectors(World &world, const vecfuncT &mo, const vecfuncT &ao, double vtol, const Molecule &molecule, const int print_level, const AtomicBasisSet &aobasis, const tensorT &occ=tensorT(), const tensorT &energy=tensorT(), const std::vector< int > &set=std::vector< int >()) | madness::SCF | static |
| ao | madness::SCF | |
| aobasis | madness::SCF | |
| aocc | madness::SCF | |
| APPLY(const complex_operatorT *q1d, const complex_functionT &psi) | madness::SCF | inline |
| apply_potential(World &world, const tensorT &occ, const vecfuncT &amo, const functionT &vlocal, double &exc, double &enl, int ispin) | madness::SCF | |
| aset | madness::SCF | |
| at_nbf | madness::SCF | |
| at_to_bf | madness::SCF | |
| beps | madness::SCF | |
| bmo | madness::SCF | |
| bocc | madness::SCF | |
| bset | madness::SCF | |
| compute_residual(World &world, tensorT &occ, tensorT &fock, const vecfuncT &psi, vecfuncT &Vpsi, double &err) | madness::SCF | |
| converged_for_dconv | madness::SCF | |
| converged_for_tconv | madness::SCF | |
| converged_for_thresh | madness::SCF | |
| copy_data(World &world, const SCF &other) | madness::SCF | |
| coulop | madness::SCF | |
| current_energy | madness::SCF | |
| derivatives(World &world, const functionT &rho) const | madness::SCF | |
| diag_fock_matrix(World &world, tensorT &fock, vecfuncT &psi, vecfuncT &Vpsi, tensorT &evals, const tensorT &occ, const double thresh) const | madness::SCF | |
| dipole(World &world, const functionT &rho) const | madness::SCF | |
| do_plots(World &world) | madness::SCF | |
| do_step_restriction(World &world, const vecfuncT &mo, vecfuncT &mo_new, std::string spin) const | madness::SCF | |
| e_data | madness::SCF | |
| get_amo() const | madness::SCF | inline |
| get_aocc() const | madness::SCF | inline |
| get_bmo() const | madness::SCF | inline |
| get_bocc() const | madness::SCF | inline |
| get_fock_transformation(World &world, const tensorT &overlap, tensorT &fock, tensorT &evals, const tensorT &occ, const double thresh_degenerate) const | madness::SCF | |
| get_initial_orbitals(World &world) | madness::SCF | |
| gradop | madness::SCF | |
| group_orbital_sets(World &world, const tensorT &eps, const tensorT &occ, const int nmo) const | madness::SCF | |
| gthpseudopotential | madness::SCF | |
| help() | madness::SCF | inlinestatic |
| initial_guess(World &world) | madness::SCF | |
| initial_guess_from_nwchem(World &world) | madness::SCF | |
| initial_load_bal(World &world) | madness::SCF | |
| is_spin_restricted() const | madness::SCF | inline |
| kinetic_energy_matrix(World &world, const vecfuncT &v) const | madness::SCF | |
| load_mos(World &world) | madness::SCF | |
| loadbal(World &world, functionT &arho, functionT &brho, functionT &arho_old, functionT &brho_old, subspaceT &subspace) | madness::SCF | |
| make_bsh_operators(World &world, const tensorT &evals, const CalculationParameters ¶m) | madness::SCF | static |
| make_coulomb_potential(const functionT &rho) const | madness::SCF | inline |
| make_density(World &world, const tensorT &occ, const vecfuncT &v) const | madness::SCF | |
| make_density(World &world, const tensorT &occ, const cvecfuncT &v) | madness::SCF | |
| make_dft_energy(World &world, const vecfuncT &vf, int ispin) | madness::SCF | inline |
| make_fock_matrix(World &world, const vecfuncT &psi, const vecfuncT &Vpsi, const tensorT &occ, double &ekinetic) const | madness::SCF | |
| make_lda_potential(World &world, const functionT &arho) | madness::SCF | static |
| make_nuclear_potential(World &world) | madness::SCF | |
| mask | madness::SCF | |
| molecule | madness::SCF | |
| orthonormalize(World &world, vecfuncT &amo_new) const | madness::SCF | |
| orthonormalize(World &world, vecfuncT &amo_new, int nocc) const | madness::SCF | |
| output_calc_info_schema() const | madness::SCF | |
| output_scf_info_schema(const std::map< std::string, double > &vals, const tensorT &dipole_T) const | madness::SCF | |
| param | madness::SCF | |
| pcm | madness::SCF | |
| potentialmanager | madness::SCF | |
| print_parameters() | madness::SCF | inlinestatic |
| project(World &world) | madness::SCF | |
| project_ao_basis(World &world, const AtomicBasisSet &aobasis) | madness::SCF | |
| project_ao_basis_only(World &world, const AtomicBasisSet &aobasis, const Molecule &molecule) | madness::SCF | static |
| reset_aobasis(const std::string &aobasisname) | madness::SCF | inline |
| restart_aos(World &world) | madness::SCF | |
| rotate_subspace(World &world, const tensorT &U, subspaceT &subspace, int lo, int nfunc, double trantol) const | madness::SCF | |
| rotate_subspace(World &world, const distmatT &U, subspaceT &subspace, int lo, int nfunc, double trantol) const | madness::SCF | |
| save_mos(World &world) | madness::SCF | |
| SCF(World &world, const commandlineparser &parser) | madness::SCF | inline |
| SCF(World &world, const CalculationParameters ¶m, const Molecule &molecule) | madness::SCF | |
| set_print_timings(const bool value) | madness::SCF | |
| set_protocol(World &world, double thresh) | madness::SCF | inline |
| solve(World &world) | madness::SCF | |
| twoint(World &world, const vecfuncT &psi) const | madness::SCF | |
| update_subspace(World &world, vecfuncT &Vpsia, vecfuncT &Vpsib, tensorT &focka, tensorT &fockb, subspaceT &subspace, tensorT &Q, double &bsh_residual, double &update_residual) | madness::SCF | |
| vector_stats(const std::vector< double > &v, double &rms, double &maxabsval) const | madness::SCF | |
| vtol | madness::SCF | |
| xc | madness::SCF |
1.9.8