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| XRSSCF (const BasisSet &basis, const Settings &set, Checkpoint &chkpt, bool spin) |
| Constructor.
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| ~XRSSCF () |
| Destructor.
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void | set_core (const arma::vec &c) |
| Set core hole state [Iannuzzi and Hütter, PCCP 9, 1559 (2007)].
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arma::vec | get_core () const |
| Get core hole state.
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size_t | full_hole (uscf_t &sol, convergence_t conv, dft_t dft, bool xch) |
| Compute 1st core-excited state.
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size_t | half_hole (uscf_t &sol, convergence_t conv, dft_t dft) |
| Compute TP solution.
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size_t | full_hole_ls (size_t xcatom, uscf_t &sol, convergence_t conv, dft_t dft, bool xch) |
| Compute 1st core-excited state using line search (slow!)
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size_t | half_hole_ls (size_t xcatom, uscf_t &sol, convergence_t conv, dft_t dft) |
| Compute TP solution using line search (slow!)
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void | Fock_full_hole (uscf_t &sol, dft_t dft, const std::vector< double > &occa, const std::vector< double > &occb, DFTGrid &grid, DFTGrid &nlgrid, bool xch) const |
| Get Fock operator for 1st core-excited state.
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void | Fock_half_hole (uscf_t &sol, dft_t dft, const std::vector< double > &occa, const std::vector< double > &occb, DFTGrid &grid, DFTGrid &nlgrid) const |
| Get Fock operator for TP state.
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| SCF (const BasisSet &basis, const Settings &set, Checkpoint &chkpt) |
| Constructor.
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void | RHF (rscf_t &sol, const std::vector< double > &occs, const convergence_t conv) |
| Calculate restricted Hartree-Fock solution.
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void | ROHF (uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, const convergence_t conv) |
| Calculate restricted open-shell Hartree-Fock solution.
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void | UHF (uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, const convergence_t conv) |
| Calculate unrestricted Hartree-Fock solution.
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void | RDFT (rscf_t &sol, const std::vector< double > &occs, const convergence_t conv, const dft_t dft) |
| Calculate restricted density-functional theory solution.
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void | UDFT (uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, const convergence_t conv, const dft_t dft) |
| Calculate unrestricted density-functional theory solution.
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void | Fock_RHF (rscf_t &sol, const std::vector< double > &occs) const |
| Calculate restricted Hartree-Fock operator.
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void | Fock_ROHF (uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb) const |
| Calculate restricted open-shell Hartree-Fock operator.
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void | Fock_UHF (uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb) const |
| Calculate unrestricted Hartree-Fock operator.
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void | Fock_RDFT (rscf_t &sol, const std::vector< double > &occs, const dft_t dft, DFTGrid &grid, DFTGrid &nlgrid) const |
| Calculate restricted density-functional theory KS-Fock operator.
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void | Fock_UDFT (uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, const dft_t dft, DFTGrid &grid, DFTGrid &nlgrid) const |
| Calculate unrestricted density-functional theory KS-Fock operator.
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void | PZSIC_Fock (std::vector< arma::cx_mat > &Forb, arma::vec &Eorb, const arma::cx_mat &C, dft_t dft, DFTGrid &grid, DFTGrid &nlgrid, bool fock) |
| Helper for PZ-SIC: compute orbital-dependent Fock matrices.
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arma::vec | force_RHF (rscf_t &sol, const std::vector< double > &occs, double tol) |
| Calculate force in restricted Hartree-Fock.
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arma::vec | force_ROHF (uscf_t &sol, int Nel_alpha, int Nel_beta, double tol) |
| Calculate force in restricted open-shell Hartree-Fock.
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arma::vec | force_UHF (uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, double tol) |
| Calculate force in unrestricted Hartree-Fock.
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arma::vec | force_RDFT (rscf_t &sol, const std::vector< double > &occs, const dft_t dft, DFTGrid &grid, DFTGrid &nlgrid, double tol) |
| Calculate force in restricted density-functional theory.
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arma::vec | force_UDFT (uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, const dft_t dft, DFTGrid &grid, DFTGrid &nlgrid, double tol) |
| Calculate force in unrestricted density-functional theory.
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void | set_frozen (const arma::mat &C, size_t ind) |
| Set frozen orbitals in ind:th symmetry group. ind+1 is the resulting symmetry group, group 0 contains all non-frozen orbitals.
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void | set_fitting (const BasisSet &fitbas) |
| Set the density-fitting basis set.
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void | set_verbose (bool verb) |
| Set verbose setting.
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bool | get_verbose () const |
| Set verbose setting.
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void | do_force (bool val) |
| Toggle calculation of forces.
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size_t | get_maxiter () const |
| Get maximum iterations.
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void | set_maxiter (size_t maxiter) |
| Set maximum iterations.
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arma::mat | get_S () const |
| Get overlap matrix.
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arma::mat | get_Sinvh () const |
| Get half-inverse overlap matrix.
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arma::mat | get_Hcore () const |
| Get core Hamiltonian matrix.
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Checkpoint * | get_checkpoint () const |
| Get checkpoint file.
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bool | get_strictint () const |
| Using strict integrals?
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void | fill_rs (double omega) |
| Fill range-separated integrals.
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void | core_guess (rscf_t &sol) const |
| Do core guess.
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void | core_guess (uscf_t &sol) const |
| Do core guess.
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void | gwh_guess (rscf_t &sol) const |
| Do GWH guess.
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void | gwh_guess (uscf_t &sol) const |
| Do GWH guess.
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arma::mat | exchange_localization (const arma::mat &Co, const arma::mat &Cv) const |
| Exchange localization.
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arma::mat | S |
| Overlap matrix.
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arma::mat | T |
| Kinetic energy matrix.
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arma::mat | Vnuc |
| Nuclear attraction matrix.
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arma::mat | Hcore |
| Core Hamiltonian.
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const BasisSet * | basisp |
| Basis set to use (needed for DFT grid operation)
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BasisSet | dfitbas |
| Density fitting basis.
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Checkpoint * | chkptp |
| Checkpoint file.
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arma::mat | Sinvh |
| Basis orthogonalizing matrix.
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size_t | Nbf |
| Amount of basis functions.
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int | Nel |
| Total number of electrons.
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int | mult |
| Multiplicity.
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enum guess_t | guess |
| Which guess to use.
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bool | usediis |
| Use DIIS?
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bool | diis_c1 |
| Use C1-DIIS instead of C2-DIIS?
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int | diisorder |
| Number of DIIS matrices to use.
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double | diiseps |
| Threshold of enabling use of DIIS.
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double | diisthr |
| Threshold of enabling full use of DIIS.
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bool | useadiis |
| Use ADIIS?
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bool | usebroyden |
| Use Broyden accelerator?
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bool | usetrrh |
| Use Trust-Region Roothaan-Hall?
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int | maxiter |
| Maximum number of iterations.
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double | shift |
| Level shift.
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bool | verbose |
| Verbose calculation?
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bool | direct |
| Direct calculation?
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bool | decfock |
| Use decontracted basis to construct Fock matrix? (Direct formation)
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bool | strictint |
| Strict integrals?
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double | intthr |
| Integral screening threshold.
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bool | densityfit |
| Density fitting calculation?
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size_t | fitmem |
| Memory allocation for density fitting.
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double | fitthr |
| Threshold for density fitting.
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bool | cholesky |
| Cholesky calculation?
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double | cholthr |
| Cholesky threshold.
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double | cholshthr |
| Cholesky shell threshold (for caching)
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int | cholmode |
| Cholesky mode.
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bool | doforce |
| Calculate forces?
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double | Enuc |
| Nuclear repulsion energy.
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ERItable | tab |
| Electron repulsion table.
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ERItable | tab_rs |
| Electron repulsion table, range separation.
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ERIscreen | scr |
| Electron repulsion screening table (for direct calculations)
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ERIscreen | scr_rs |
| Electron repulsion screening table, range separation.
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ERIchol | chol |
| Cholesky integrals.
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ERIchol | chol_rs |
| Cholesky integrals, range separation.
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DensityFit | dfit |
| Density fitting table.
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BasisSet | decbas |
| Decontracted basis set.
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arma::mat | decconv |
| Conversion matrix.
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std::vector< arma::mat > | freeze |
| List of frozen orbitals by symmetry group. index+1 is symmetry group, group 0 contains all non-frozen orbitals.
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