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MADNESS
0.10.1
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This is the complete list of members for madness::Solver< T, NDIM >, including all inherited members.
| _aobasis | madness::Solver< T, NDIM > | private |
| _aobasisf | madness::Solver< T, NDIM > | private |
| _cop | madness::Solver< T, NDIM > | private |
| _eigF | madness::Solver< T, NDIM > | private |
| _eigsa | madness::Solver< T, NDIM > | private |
| _eigsb | madness::Solver< T, NDIM > | private |
| _it | madness::Solver< T, NDIM > | private |
| _kmeshF | madness::Solver< T, NDIM > | private |
| _kpoints | madness::Solver< T, NDIM > | private |
| _matF | madness::Solver< T, NDIM > | private |
| _maxthresh | madness::Solver< T, NDIM > | private |
| _mentity | madness::Solver< T, NDIM > | private |
| _nao | madness::Solver< T, NDIM > | private |
| _occsa | madness::Solver< T, NDIM > | private |
| _occsb | madness::Solver< T, NDIM > | private |
| _outputF | madness::Solver< T, NDIM > | private |
| _params | madness::Solver< T, NDIM > | private |
| _phisa | madness::Solver< T, NDIM > | private |
| _phisb | madness::Solver< T, NDIM > | private |
| _residual | madness::Solver< T, NDIM > | private |
| _rho | madness::Solver< T, NDIM > | private |
| _rhoa | madness::Solver< T, NDIM > | private |
| _rhob | madness::Solver< T, NDIM > | private |
| _subspace | madness::Solver< T, NDIM > | private |
| _vnuc | madness::Solver< T, NDIM > | private |
| _vnucrhon | madness::Solver< T, NDIM > | private |
| _world | madness::Solver< T, NDIM > | private |
| apply_hf_exchange(vecfuncT &phisa, vecfuncT &phisb, vecfuncT &funcsa, vecfuncT &funcsb) | madness::Solver< T, NDIM > | inline |
| apply_hf_exchange3(vecfuncT &phisa, vecfuncT &phisb, vecfuncT &funcsa, vecfuncT &funcsb, double &xc) | madness::Solver< T, NDIM > | inline |
| apply_hf_exchange4(vecfuncT &phisa, vecfuncT &phisb, vecfuncT &funcsa, vecfuncT &funcsb, double &xc) | madness::Solver< T, NDIM > | inline |
| apply_potential(vecfuncT &pfuncsa, vecfuncT &pfuncsb, const vecfuncT &phisa, const vecfuncT &phisb, const rfunctionT &rhoa, const rfunctionT &rhob, const rfunctionT &rho) | madness::Solver< T, NDIM > | inline |
| build_fock_matrix(vecfuncT &psi, vecfuncT &vpsi, KPoint kpoint) | madness::Solver< T, NDIM > | inline |
| calculate_kinetic_energy() | madness::Solver< T, NDIM > | inline |
| compute_residual(const vecfuncT &awfs, const vecfuncT &bwfs) | madness::Solver< T, NDIM > | inline |
| compute_rho(const vecfuncT &phis, std::vector< KPoint > kpoints, std::vector< double > occs) | madness::Solver< T, NDIM > | inline |
| compute_rho_slow(const vecfuncT &phis, std::vector< KPoint > kpoints, std::vector< double > occs) | madness::Solver< T, NDIM > | inline |
| csqrt(const ctensorT &s, double tol=1e-8) | madness::Solver< T, NDIM > | inline |
| ctensorT typedef | madness::Solver< T, NDIM > | private |
| do_rhs(vecfuncT &wf, vecfuncT &vwf, std::vector< KPoint > kpoints, std::vector< T > &alpha, std::vector< double > &eigs) | madness::Solver< T, NDIM > | inline |
| do_rhs_simple(vecfuncT &wf, vecfuncT &vwf, std::vector< KPoint > kpoints, std::vector< T > &alpha, std::vector< double > &eigs) | madness::Solver< T, NDIM > | inline |
| END_TIMER(World &world, const char *msg) | madness::Solver< T, NDIM > | inline |
| factoryT typedef | madness::Solver< T, NDIM > | private |
| find_kpt_from_orb(unsigned int idx) | madness::Solver< T, NDIM > | inline |
| fix_occupations(const std::vector< T > &eps, std::vector< double > &occs) | madness::Solver< T, NDIM > | inline |
| functionT typedef | madness::Solver< T, NDIM > | private |
| genkmesh(unsigned int ngridk0, unsigned ngridk1, unsigned int ngridk2, double koffset0, double koffset1, double koffset2, double R) | madness::Solver< T, NDIM > | inline |
| gram_schmidt(vecfuncT &f, KPoint kpoint) | madness::Solver< T, NDIM > | inline |
| init(const std::string &filename) | madness::Solver< T, NDIM > | inline |
| initial_guess() | madness::Solver< T, NDIM > | inline |
| kvecT typedef | madness::Solver< T, NDIM > | private |
| load_orbitals() | madness::Solver< T, NDIM > | inline |
| make_bsh_operators(const std::vector< T > &eigs) | madness::Solver< T, NDIM > | inline |
| make_kinetic_matrix(World &world, const vector_complex_function_3d &v, const KPoint &k) | madness::Solver< T, NDIM > | inline |
| make_lda_potential(World &world, const rfunctionT &arho, const rfunctionT &brho, const rfunctionT &adelrhosq, const rfunctionT &bdelrhosq) | madness::Solver< T, NDIM > | inline |
| make_nuclear_charge_density_impl() | madness::Solver< T, NDIM > | inline |
| make_nuclear_potential() | madness::Solver< T, NDIM > | inline |
| make_nuclear_potential_impl() | madness::Solver< T, NDIM > | inline |
| matrix_exponential(const ctensorT &A) | madness::Solver< T, NDIM > | inline |
| operatorT typedef | madness::Solver< T, NDIM > | private |
| orthonormalize(vecfuncT &wf, KPoint kpoint) | madness::Solver< T, NDIM > | inline |
| pairvecfuncT typedef | madness::Solver< T, NDIM > | private |
| poperatorT typedef | madness::Solver< T, NDIM > | private |
| print_fock_matrix_eigs(const vecfuncT &wf, const vecfuncT &vwf, KPoint kpoint) | madness::Solver< T, NDIM > | inline |
| print_potential_matrix_eigs(const vecfuncT &wf, const vecfuncT &vwf) | madness::Solver< T, NDIM > | inline |
| print_tensor2d(ostream &os, Tensor< Q > t) | madness::Solver< T, NDIM > | inline |
| project_ao_basis(World &world, KPoint kpt) | madness::Solver< T, NDIM > | inline |
| Q3(const tensorT &s) | madness::Solver< T, NDIM > | inline |
| reproject() | madness::Solver< T, NDIM > | inline |
| rfactoryT typedef | madness::Solver< T, NDIM > | private |
| rfunctionT typedef | madness::Solver< T, NDIM > | private |
| rtensorT typedef | madness::Solver< T, NDIM > | private |
| save_orbitals() | madness::Solver< T, NDIM > | inline |
| set_occs2(const std::vector< KPoint > &kpoints, const std::vector< double > &eigsa, const std::vector< double > &eigsb, std::vector< double > &occsa, std::vector< double > &occsb) | madness::Solver< T, NDIM > | inline |
| solve() | madness::Solver< T, NDIM > | inline |
| Solver(World &world, const std::string &filename) | madness::Solver< T, NDIM > | inline |
| Solver(World &world, rfunctionT vnucrhon, vecfuncT phisa, vecfuncT phisb, std::vector< T > eigsa, std::vector< T > eigsb, ElectronicStructureParams params, MolecularEntity mentity) | madness::Solver< T, NDIM > | inline |
| Solver(World &world, const rfunctionT &vnucrhon, const vecfuncT &phis, const std::vector< T > &eigs, const ElectronicStructureParams ¶ms, MolecularEntity mentity) | madness::Solver< T, NDIM > | inline |
| Solver(World &world, rfunctionT vnucrhon, vecfuncT phis, std::vector< T > eigs, std::vector< KPoint > kpoints, std::vector< double > occs, ElectronicStructureParams params, MolecularEntity mentity) | madness::Solver< T, NDIM > | inline |
| sss | madness::Solver< T, NDIM > | |
| START_TIMER(World &world) | madness::Solver< T, NDIM > | inline |
| step_restriction(vecfuncT &owfs, vecfuncT &nwfs, int aorb) | madness::Solver< T, NDIM > | inline |
| subspaceT typedef | madness::Solver< T, NDIM > | private |
| tensorT typedef | madness::Solver< T, NDIM > | private |
| test_periodicity(const Function< Q, 3 > &f) | madness::Solver< T, NDIM > | inline |
| ttt | madness::Solver< T, NDIM > | |
| update_orbitals(vecfuncT &awfs, vecfuncT &bwfs, std::vector< KPoint > kpoints) | madness::Solver< T, NDIM > | inline |
| valueT typedef | madness::Solver< T, NDIM > | private |
| vecfuncT typedef | madness::Solver< T, NDIM > | private |
| vecsubspaceT typedef | madness::Solver< T, NDIM > | private |
| vectensorT typedef | madness::Solver< T, NDIM > | private |
| ~Solver() | madness::Solver< T, NDIM > | inlinevirtual |
1.9.1