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MADNESS
version 0.9
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This is the complete list of members for SCF, including all inherited members.
| analyze_vectors(World &world, const vecfuncT &mo, const tensorT &occ=tensorT(), const tensorT &energy=tensorT(), const std::vector< int > &set=std::vector< int >()) | SCF | |
| ao | SCF | |
| aobasis | SCF | |
| apply_hf_exchange(World &world, const tensorT &occ, const vecfuncT &psi, const vecfuncT &f) | SCF | |
| apply_potential(World &world, const tensorT &occ, const vecfuncT &amo, const vecfuncT &vf, const vecfuncT &delrho, const functionT &vlocal, double &exc, int ispin) | SCF | |
| at_nbf | SCF | |
| at_to_bf | SCF | |
| compute_residual(World &world, tensorT &occ, tensorT &fock, const vecfuncT &psi, vecfuncT &Vpsi, double &err) | SCF | |
| core_projection(World &world, const vecfuncT &psi, const bool include_Bc=true) | SCF | |
| core_projector_derivative(World &world, const vecfuncT &mo, const tensorT &occ, int atom, int axis) | SCF | |
| coulop | SCF | |
| current_energy | SCF | |
| derivatives(World &world) | SCF | |
| diag_fock_matrix(World &world, tensorT &fock, vecfuncT &psi, vecfuncT &Vpsi, tensorT &evals, const tensorT &occ, double thresh) | SCF | |
| DIP(const tensorT &dip, int i, int j, int k, int l) | SCF | inline |
| dipole(World &world) | SCF | |
| do_plots(World &world) | SCF | |
| functionT typedef | SCF | |
| gradop | SCF | |
| initial_guess(World &world) | SCF | |
| initial_load_bal(World &world) | SCF | |
| kinetic_energy_matrix(World &world, const vecfuncT &v) | SCF | |
| load_mos(World &world) | SCF | |
| loadbal(World &world, functionT &arho, functionT &brho, functionT &arho_old, functionT &brho_old, subspaceT &subspace) | SCF | |
| localize_boys(World &world, const vecfuncT &mo, const std::vector< int > &set, const double thresh=1e-9, const double thetamax=0.5, const bool randomize=true) | SCF | |
| localize_PM(World &world, const vecfuncT &mo, const std::vector< int > &set, const double thresh=1e-9, const double thetamax=0.5, const bool randomize=true, const bool doprint=true) | SCF | |
| localize_PM_task_kernel(tensorT &Q, std::vector< tensorT > &Svec, tensorT &C, const bool &doprint, const std::vector< int > &set, const double thetamax, tensorT &U, const double thresh) | SCF | |
| make_bsh_operators(World &world, const tensorT &evals) | SCF | |
| make_density(World &world, const tensorT &occ, const vecfuncT &v) | SCF | |
| make_dft_energy(World &world, const vecfuncT &vf) | SCF | |
| make_dft_potential(World &world, const vecfuncT &vf, int what) | SCF | |
| make_fock_matrix(World &world, const vecfuncT &psi, const vecfuncT &Vpsi, const tensorT &occ, double &ekinetic) | SCF | |
| make_lda_potential(World &world, const functionT &arho) | SCF | |
| make_nuclear_potential(World &world) | SCF | |
| mask | SCF | |
| matrix_exponential(const tensorT &A) | SCF | |
| molecule | SCF | |
| molsys | SCF | |
| operatorT typedef | SCF | |
| pairvecfuncT typedef | SCF | |
| param | SCF | |
| PM_q(const tensorT &S, const tensorT &C, int i, int j, int lo, int nbf) | SCF | |
| poperatorT typedef | SCF | |
| project(World &world) | SCF | |
| project_ao_basis(World &world) | SCF | |
| rotate_subspace(World &world, const tensorT &U, subspaceT &subspace, int lo, int nfunc, double trantol) | SCF | |
| save_mos(World &world) | SCF | |
| SCF(World &world, const char *filename) | SCF | |
| set_protocol(World &world, double thresh) | SCF | |
| solve(World &world) | SCF | |
| subspaceT typedef | SCF | |
| tensorT typedef | SCF | |
| twoint(World &world, const vecfuncT &psi) | SCF | |
| update_subspace(World &world, vecfuncT &Vpsia, vecfuncT &Vpsib, tensorT &focka, tensorT &fockb, subspaceT &subspace, tensorT &Q, double &bsh_residual, double &update_residual) | SCF | |
| vecfuncT typedef | SCF | |
| vector_stats(const std::vector< double > &v, double &rms, double &maxabsval) | SCF | |
| vnuc | SCF | |
| vtol | SCF | |
| xc | SCF |
1.8.8