Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::scf::ROHF Class Reference

#include <rohf.h>

Inheritance diagram for psi::scf::ROHF:
psi::scf::HF psi::Wavefunction

Public Member Functions

 ROHF (SharedWavefunction ref_wfn, std::shared_ptr< SuperFunctional > functional)
 ROHF (SharedWavefunction ref_wfn, std::shared_ptr< SuperFunctional > functional, Options &options, std::shared_ptr< PSIO > psio)
virtual ~ROHF ()
SharedMatrix moFeff () const
SharedMatrix moFa () const
SharedMatrix moFb () const
std::shared_ptr< ROHFc1_deep_copy (std::shared_ptr< BasisSet > basis)
- Public Member Functions inherited from psi::scf::HF
int iterations_needed ()
 The number of iterations needed to reach convergence. More...
std::shared_ptr< JKjk () const
 The JK object (or null if it has been deleted) More...
void set_jk (std::shared_ptr< JK > jk)
 Sets the internal JK object (expert) More...
std::shared_ptr< SuperFunctionalfunctional () const
 The DFT Functional object (or null if it has been deleted) More...
std::shared_ptr< VBaseV_potential () const
 The DFT Potential object (or null if it has been deleted) More...
double rms_density_error ()
 The RMS error in the density. More...
std::shared_ptr< Vectoroccupation_a () const
 Returns the occupation vectors. More...
std::shared_ptr< Vectoroccupation_b () const
 HF (SharedWavefunction ref_wfn, std::shared_ptr< SuperFunctional > funct, Options &options, std::shared_ptr< PSIO > psio)
virtual ~HF ()
virtual void initialize ()
 Specialized initialization, compute integrals and does everything to prepare for iterations. More...
virtual void iterations ()
 Performs the actual SCF iterations. More...
virtual double finalize_E ()
virtual double compute_energy ()
virtual void form_V ()
 Computes the density matrix (V_) More...
void rotate_orbitals (SharedMatrix C, const SharedMatrix x)
virtual std::vector< SharedMatrixonel_Hx (std::vector< SharedMatrix > x)
 Hessian-vector computers and solvers. More...
virtual std::vector< SharedMatrixtwoel_Hx (std::vector< SharedMatrix > x, bool combine=true, std::string return_basis="MO")
virtual std::vector< SharedMatrixcphf_Hx (std::vector< SharedMatrix > x)
virtual std::vector< SharedMatrixcphf_solve (std::vector< SharedMatrix > x_vec, double conv_tol=1.e-4, int max_iter=10, int print_lvl=1)
bool cphf_converged ()
int cphf_nfock_builds ()
SharedMatrix Va ()
SharedMatrix Vb ()
void guess_Ca (SharedMatrix Ca)
void guess_Cb (SharedMatrix Cb)
void reset_occ (bool reset)
void set_sad_basissets (std::vector< std::shared_ptr< BasisSet >> basis_vec)
void set_sad_fitting_basissets (std::vector< std::shared_ptr< BasisSet >> basis_vec)
- Public Member Functions inherited from psi::Wavefunction
 Wavefunction (std::shared_ptr< Molecule > molecule, std::shared_ptr< BasisSet > basis, Options &options)
 Constructor for an entirely new wavefunction with an existing basis. More...
 Wavefunction (std::shared_ptr< Molecule > molecule, std::shared_ptr< BasisSet > basis)
 Constructor for an entirely new wavefunction with an existing basis and global options. More...
 Wavefunction (Options &options)
 Blank constructor for derived classes. More...
void shallow_copy (SharedWavefunction other)
void shallow_copy (const Wavefunction *other)
void deep_copy (SharedWavefunction other)
void deep_copy (const Wavefunction *other)
std::shared_ptr< Wavefunctionc1_deep_copy (std::shared_ptr< BasisSet > basis)
virtual ~Wavefunction ()
virtual SharedMatrix compute_gradient ()
 Compute gradient. Subclasses override this function to compute the gradient. More...
virtual SharedMatrix compute_hessian ()
 Compute Hessian. Subclasses override this function to compute the Hessian. More...
bool same_a_b_orbs () const
 Is this a restricted wavefunction? More...
bool same_a_b_dens () const
Dimension map_irreps (const Dimension &dimpi)
std::shared_ptr< Moleculemolecule () const
 Returns the molecule object that pertains to this wavefunction. More...
std::shared_ptr< PSIOpsio () const
Optionsoptions () const
std::shared_ptr< IntegralFactoryintegral () const
 An integral factory with basisset() on each center. More...
std::shared_ptr< BasisSetbasisset () const
 Returns the basis set object that pertains to this wavefunction. More...
std::shared_ptr< SOBasisSetsobasisset () const
 Returns the SO basis set object that pertains to this wavefunction. More...
std::shared_ptr< BasisSetget_basisset (std::string label)
 Getters and setters for other basis sets. More...
void set_basisset (std::string label, std::shared_ptr< BasisSet > basis)
bool basisset_exists (std::string label)
std::shared_ptr< MatrixFactorymatrix_factory () const
 Returns the MatrixFactory object that pertains to this wavefunction. More...
std::shared_ptr< Wavefunctionreference_wavefunction () const
 Returns the reference wavefunction. More...
void set_reference_wavefunction (const std::shared_ptr< Wavefunction > wfn)
 Sets the reference wavefunction. More...
bool density_fitted () const
 Returns whether this wavefunction was obtained using density fitting or not. More...
int get_print () const
 Returns the print level. More...
const Dimensiondoccpi () const
 Returns the DOCC per irrep array. More...
const Dimensionsoccpi () const
 Returns the SOCC per irrep array. More...
const Dimensionnsopi () const
 Returns the number of SOs per irrep array. More...
const Dimensionnmopi () const
 Returns the number of MOs per irrep array. More...
const Dimensionnalphapi () const
 Returns the number of alpha electrons per irrep array. More...
const Dimensionnbetapi () const
 Returns the number of beta electrons per irrep array. More...
const Dimensionfrzcpi () const
 Returns the frozen core orbitals per irrep array. More...
const Dimensionfrzvpi () const
 Returns the frozen virtual orbitals per irrep array. More...
std::array< double, 3 > get_dipole_field_strength () const
FieldType get_dipole_perturbation_type () const
void force_doccpi (const Dimension &doccpi)
 Expert specialized use only. Sets the number of doubly occupied orbitals per irrep. Results in an inconsistent Wavefunction object for SCF purposes, so caution is advised. More...
void force_soccpi (const Dimension &soccpi)
 Expert specialized use only. Sets the number of singly occupied orbitals per irrep. Results in an inconsistent Wavefunction object for SCF purposes, so caution is advised. More...
void set_frzvpi (const Dimension &frzvpi)
 Sets the frozen virtual orbitals per irrep array. More...
int nfrzc () const
 Return the number of frozen core orbitals. More...
int nalpha () const
 Return the number of alpha electrons. More...
int nbeta () const
 Return the number of beta electrons. More...
int nso () const
 Returns the number of SOs. More...
int nmo () const
 Returns the number of MOs. More...
int nirrep () const
 Returns the number of irreps. More...
double reference_energy () const
 Returns the reference energy. More...
double efzc () const
 Returns the frozen-core energy. More...
void set_efzc (double efzc)
 Sets the frozen-core energy. More...
SharedMatrix S () const
 Returns the overlap matrix. More...
SharedMatrix H () const
 Returns the core Hamiltonian matrix. More...
SharedMatrix Ca () const
 Returns the alpha electrons MO coefficients. More...
SharedMatrix Cb () const
 Returns the beta electrons MO coefficients. More...
SharedMatrix Fa () const
 Returns the (SO basis) alpha Fock matrix. More...
SharedMatrix Fb () const
 Returns the (SO basis) beta Fock matrix. More...
SharedVector epsilon_a () const
 Returns the alpha orbital energies. More...
SharedVector epsilon_b () const
 Returns the beta orbital energies. More...
SharedMatrix Lagrangian () const
 Returns the SO basis Lagrangian. More...
SharedMatrix aotoso () const
const SharedMatrix Da () const
 Returns the alpha OPDM for the wavefunction. More...
SharedMatrix Db () const
 Returns the beta OPDM for the wavefunction. More...
SharedMatrix Ca_subset (const std::string &basis="SO", const std::string &subset="ALL") const
SharedMatrix Cb_subset (const std::string &basis="SO", const std::string &subset="ALL") const
OrbitalSpace alpha_orbital_space (const std::string &id, const std::string &basis="SO", const std::string &subset="ALL")
 Creates an OrbitalSpace object containing information about the request alpha orbital space. More...
OrbitalSpace beta_orbital_space (const std::string &id, const std::string &basis="SO", const std::string &subset="ALL")
 Creates an OrbitalSpace object containing information about the request beta orbital space. More...
SharedMatrix Da_subset (const std::string &basis="SO") const
SharedMatrix Db_subset (const std::string &basis="SO") const
SharedMatrix D_subset_helper (SharedMatrix D, SharedMatrix C, const std::string &basis) const
SharedMatrix Fa_subset (const std::string &basis="SO") const
SharedMatrix Fb_subset (const std::string &basis="SO") const
SharedMatrix F_subset_helper (SharedMatrix F, SharedMatrix C, const std::string &basis) const
SharedMatrix matrix_subset_helper (SharedMatrix M, SharedMatrix C, const std::string &basis, const std::string matrix_basename) const
SharedVector epsilon_a_subset (const std::string &basis="SO", const std::string &subset="ALL") const
SharedVector epsilon_b_subset (const std::string &basis="SO", const std::string &subset="ALL") const
SharedMatrix basis_projection (SharedMatrix Cold, Dimension noccpi, std::shared_ptr< BasisSet > old_basis, std::shared_ptr< BasisSet > new_basis)
SharedMatrix X () const
 Returns the Lagrangian in SO basis for the wavefunction. More...
SharedMatrix gradient () const
 Returns the gradient. More...
void set_gradient (SharedMatrix &grad)
 Set the gradient for the wavefunction. More...
SharedMatrix hessian () const
 Returns the Hessian. More...
void set_hessian (SharedMatrix &hess)
 Set the Hessian for the wavefunction. More...
std::shared_ptr< std::vector
< double > > 
esp_at_nuclei () const
 Returns electrostatic potentials at nuclei. More...
std::shared_ptr< Vectorget_esp_at_nuclei () const
 Returns electrostatic potentials at nuclei in Vector form for python output. More...
void set_esp_at_nuclei (const std::shared_ptr< std::vector< double >> &nesps)
 Sets the electrostatic potentials at nuclei. More...
std::vector< SharedVectormo_extents () const
 Returns Molecular orbital extents. More...
std::vector< SharedVectorget_mo_extents () const
 Returns Molecular orbital extents in Vector form for python output. More...
void set_mo_extents (const std::vector< SharedVector > mo_es)
 Sets molecular orbital extents. More...
std::shared_ptr< std::vector
< double > > 
atomic_point_charges () const
 Returns the atomic point charges. More...
SharedVector get_atomic_point_charges () const
 Returns the atomic point charges in Vector form for python output. More...
void set_atomic_point_charges (const std::shared_ptr< std::vector< double >> &apcs)
 Sets the atomic point charges. More...
std::vector< std::vector
< std::tuple< double, int, int > > > 
no_occupations () const
 Returns NO occupations. More...
std::vector< std::vector
< std::tuple< double, int, int > > > 
get_no_occupations () const
 Returns the NO occupations in vector form for python output. More...
void set_no_occupations (const std::vector< std::vector< std::tuple< double, int, int > >> no_ocs)
 Sets the NO occupations. More...
SharedVector frequencies () const
 Returns the frequencies. More...
void set_frequencies (std::shared_ptr< Vector > &freqs)
 Set the frequencies for the wavefunction. More...
void set_name (const std::string &name)
 Set the wavefunction name (e.g. "RHF", "ROHF", "UHF", "CCEnergyWavefunction") More...
const std::string & name () const
 Returns the wavefunction name. More...
void set_print (size_t print)
void set_debug (size_t debug)
virtual void save () const
 Save the wavefunction to checkpoint. More...
void set_external_potential (std::shared_ptr< ExternalPotential > external)
double get_variable (const std::string key)
 Get and set variables dictionary. More...
void set_variable (const std::string key, double value)
std::map< std::string, double > variables (void)
SharedMatrix get_array (const std::string key)
 Get and set arrays dictionary. More...
void set_array (const std::string key, SharedMatrix value)
std::map< std::string,
arrays (void)

Protected Member Functions

void form_initialF ()
void form_initial_C ()
void form_C ()
 Compute the MO coefficients (C_) More...
void form_D ()
 Computes the density matrix (D_) More...
double compute_initial_E ()
double compute_E ()
 Compute energy for the iteration. More...
virtual bool stability_analysis ()
 Check the stability of the wavefunction, and correct (if requested) More...
virtual void prepare_canonical_orthogonalization ()
 Edit matrices if we are doing canonical orthogonalization. More...
void semicanonicalize ()
void form_G ()
void form_F ()
virtual void compute_orbital_gradient (bool save_diis)
bool diis ()
bool test_convergency ()
void save_information ()
virtual void finalize ()
void save_density_and_energy ()
 Save the current density and energy. More...
void format_guess ()
void Hx (SharedMatrix x, SharedMatrix ret)
virtual int soscf_update (void)
virtual void damp_update ()
void common_init ()
- Protected Member Functions inherited from psi::scf::HF
virtual void form_H ()
 Formation of H is the same regardless of RHF, ROHF, UHF. More...
void form_Shalf ()
 Formation of S^+1/2 and S^-1/2 are the same. More...
void print_occupation ()
 Prints the orbital occupation. More...
void common_init ()
 Common initializer. More...
void find_occupation ()
 Figure out how to occupy the orbitals in the absence of DOCC and SOCC. More...
void MOM ()
 Maximum overlap method for prevention of oscillation/excited state SCF. More...
void MOM_start ()
 Start the MOM algorithm (requires one iteration worth of setup) More...
void frac ()
 Fractional occupation UHF/UKS. More...
void frac_renormalize ()
 Renormalize orbitals to 1.0 before saving. More...
void print_stability_analysis (std::vector< std::pair< double, int > > &vec)
void compute_fcpi ()
 Determine how many core and virtual orbitals to freeze. More...
void compute_fvpi ()
void print_orbitals (const char *header, std::vector< std::pair< double, std::pair< std::string, int > > > orbs)
 Prints the orbitals energies and symmetries (helper method) More...
void print_orbitals ()
 Prints the orbitals in arbitrary order (works with MOM) More...
void print_energies ()
 Prints the energy breakdown from this SCF. More...
void print_header ()
 Prints some opening information. More...
void print_preiterations ()
 Prints some details about nsopi/nmopi, and initial occupations. More...
virtual void integrals ()
 Do any needed integral setup. More...
void check_phases ()
 Check MO phases. More...
void compute_SAD_guess ()
 SAD Guess and propagation. More...
void reset_occupation ()
 Reset to regular occupation from the fractional occupation. More...
virtual void guess ()
 Form the guess (gaurantees C, D, and E) More...
virtual void diagonalize_F (const SharedMatrix &F, SharedMatrix &C, std::shared_ptr< Vector > &eps)
virtual void compute_spin_contamination ()
virtual SharedMatrix form_Fia (SharedMatrix Fso, SharedMatrix Cso, int *noccpi)
virtual SharedMatrix form_FDSmSDF (SharedMatrix Fso, SharedMatrix Dso)
- Protected Member Functions inherited from psi::Wavefunction
SharedMatrix C_subset_helper (SharedMatrix C, const Dimension &noccpi, SharedVector epsilon, const std::string &basis, const std::string &subset) const
 Helpers for C/D/epsilon transformers. More...
SharedVector epsilon_subset_helper (SharedVector epsilon, const Dimension &noccpi, const std::string &basis, const std::string &subset) const
std::vector< std::vector< int > > subset_occupation (const Dimension &noccpi, const std::string &subset) const

Protected Attributes

SharedMatrix moFeff_
SharedMatrix soFeff_
SharedMatrix Dt_
SharedMatrix Da_old_
SharedMatrix Db_old_
SharedMatrix Dt_old_
SharedMatrix Ct_
SharedMatrix Ga_
SharedMatrix Gb_
SharedMatrix Ka_
SharedMatrix Kb_
SharedMatrix moFa_
SharedMatrix moFb_
- Protected Attributes inherited from psi::scf::HF
SharedMatrix T_
 The kinetic energy matrix. More...
SharedMatrix V_
 The 1e potential energy matrix. More...
SharedMatrix Horig_
 A temporary spot for the H matrix. More...
SharedMatrix Va_
 The DFT potential matrices (nice naming scheme) More...
SharedMatrix Vb_
SharedMatrix X_
 The orthogonalization matrix (symmetric or canonical) More...
SharedMatrix diag_temp_
 Temporary matrix for diagonalize_F. More...
SharedMatrix diag_F_temp_
 Temporary matrix for diagonalize_F. More...
SharedMatrix diag_C_temp_
 Temporary matrix for diagonalize_F. More...
SharedMatrix Ca_old_
 Old C Alpha matrix (if needed for MOM) More...
SharedMatrix Cb_old_
 Old C Beta matrix (if needed for MOM) More...
SharedMatrix guess_Ca_
 User defined orbitals. More...
SharedMatrix guess_Cb_
double energy_threshold_
 Energy convergence threshold. More...
double density_threshold_
 Density convergence threshold. More...
double Eold_
 Previous iteration's energy and current energy. More...
double E_
std::map< std::string, double > energies_
 Table of energy components. More...
std::vector< std::shared_ptr
< BasisSet > > 
 Basis list for SAD. More...
std::vector< std::shared_ptr
< BasisSet > > 
double Drms_
 The RMS error in the density. More...
int maxiter_
 Max number of iterations for HF. More...
bool ref_C_
 Fail if we don't converge by maxiter? More...
bool fail_on_maxiter_
 Fail if we don't converge by maxiter? More...
int iteration_
 Current Iteration. More...
bool converged_
 Did the SCF converge? More...
double nuclearrep_
 Nuclear repulsion energy. More...
bool diis_performed_
 Whether DIIS was performed this iteration, or not. More...
bool input_docc_
 DOCC vector from input (if found) More...
bool input_socc_
 SOCC vector from input (if found) More...
bool broken_symmetry_
 Whether its broken symmetry solution or not. More...
Dimension original_doccpi_
Dimension original_soccpi_
int original_nalpha_
int original_nbeta_
bool reset_occ_
int * so2symblk_
 Mapping arrays. More...
int * so2index_
std::string scf_type_
 SCF algorithm type. More...
std::string old_scf_type_
double integral_threshold_
 The value below which integrals are neglected. More...
std::shared_ptr< JKjk_
 The soon to be ubiquitous JK object. More...
bool is_dfjk_
bool MOM_enabled_
 Are we to do MOM? More...
bool MOM_excited_
 Are we to do excited-state MOM? More...
bool MOM_started_
 MOM started? More...
bool MOM_performed_
 MOM performed? More...
bool frac_enabled_
 Are we to fractionally occupy? More...
bool frac_performed_
 Frac started? (Same thing as frac_performed_) More...
bool initialized_diis_manager_
 DIIS manager intiialized? More...
std::shared_ptr< DIISManagerdiis_manager_
 DIIS manager for all SCF wavefunctions. More...
int min_diis_vectors_
 How many min vectors for DIIS. More...
int max_diis_vectors_
 How many max vectors for DIIS. More...
int diis_start_
 When do we start collecting vectors for DIIS. More...
int diis_enabled_
 Are we even using DIIS? More...
bool soscf_enabled_
 Are we doing second-order convergence acceleration? More...
double soscf_r_start_
 What is the gradient threshold that we should start? More...
int soscf_min_iter_
 Maximum number of iterations. More...
int soscf_max_iter_
 Minimum number of iterations. More...
double soscf_conv_
 Break if the residual RMS is less than this. More...
double soscf_print_
 Do we print the microiterations? More...
double damping_percentage_
 The amount (%) of the previous orbitals to mix in during SCF damping. More...
double damping_convergence_
 The energy convergence at which SCF damping is disabled. More...
bool damping_enabled_
 Whether to use SCF damping. More...
bool damping_performed_
 Whether damping was actually performed this iteration. More...
double radius_
double thickness_
int r_points_
int theta_points_
int phi_points_
std::shared_ptr< SuperFunctionalfunctional_
 DFT variables. More...
std::shared_ptr< VBasepotential_
int cphf_nfock_builds_
bool cphf_converged_
int attempt_number_
int max_attempts_
 Maximum number of macroiterations to take in e.g. a stability analysis. More...
int nelectron_
 The number of electrons. More...
int charge_
 The charge of the system. More...
int multiplicity_
 The multiplicity of the system (specified as 2 Ms + 1) More...
int iterations_needed_
 The number of iterations need to reach convergence. More...
- Protected Attributes inherited from psi::Wavefunction
std::string name_
 Name of the wavefunction. More...
std::map< std::string,
std::shared_ptr< BasisSet > > 
 DF/RI/F12/etc basis sets. More...
std::shared_ptr< BasisSetbasisset_
 The ORBITAL basis. More...
std::shared_ptr< SOBasisSetsobasisset_
 Primary basis set for SO integrals. More...
SharedMatrix AO2SO_
 AO2SO conversion matrix (AO in rows, SO in cols) More...
std::shared_ptr< Moleculemolecule_
 Molecule that this wavefunction is run on. More...
 Options object. More...
std::shared_ptr< PSIOpsio_
std::shared_ptr< IntegralFactoryintegral_
 Integral factory. More...
std::shared_ptr< MatrixFactoryfactory_
 Matrix factory for creating standard sized matrices. More...
std::shared_ptr< Wavefunctionreference_wavefunction_
long int memory_
 How much memory you have access to. More...
int perturb_h_
 Perturb the Hamiltonian? More...
FieldType dipole_field_type_
std::array< double, 3 > dipole_field_strength_
 How big of a field perturbation to apply. More...
size_t debug_
 Debug flag. More...
size_t print_
 Print flag. More...
int nalpha_
 Total alpha and beta electrons. More...
int nbeta_
int nfrzc_
 Total frozen core orbitals. More...
Dimension doccpi_
 Number of doubly occupied per irrep. More...
Dimension soccpi_
 Number of singly occupied per irrep. More...
Dimension frzcpi_
 Number of frozen core per irrep. More...
Dimension frzvpi_
 Number of frozen virtuals per irrep. More...
Dimension nalphapi_
 Number of alpha electrons per irrep. More...
Dimension nbetapi_
 Number of beta electrons per irrep. More...
Dimension nsopi_
 Number of so per irrep. More...
Dimension nmopi_
 Number of mo per irrep. More...
bool density_fitted_
 Whether this wavefunction was obtained using density fitting. More...
double energy_
 The energy associated with this wavefunction. More...
double efzc_
 Frozen-core energy associated with this wavefunction. More...
int nso_
 Total number of SOs. More...
int nmo_
 Total number of MOs. More...
int nirrep_
 Number of irreps. More...
SharedMatrix S_
 Overlap matrix. More...
SharedMatrix H_
 Core Hamiltonian matrix. More...
SharedMatrix Ca_
 Alpha MO coefficients. More...
SharedMatrix Cb_
 Beta MO coefficients. More...
SharedMatrix Da_
 Alpha density matrix. More...
SharedMatrix Db_
 Beta density matrix. More...
SharedMatrix Lagrangian_
 Lagrangian matrix. More...
SharedMatrix Fa_
 Alpha Fock matrix. More...
SharedMatrix Fb_
 Beta Fock matrix. More...
SharedVector epsilon_a_
 Alpha orbital eneriges. More...
SharedVector epsilon_b_
 Beta orbital energies. More...
SharedMatrix gradient_
 gradient, if available, as natom_ x 3 SharedMatrix More...
SharedMatrix hessian_
 Hessian, if available, as natom_*3 x natom_*3 SharedMatrix (NOT mass-weighted!) More...
std::shared_ptr< std::vector
< double > > 
 Should nuclear electrostatic potentials be available, they will be here. More...
std::vector< SharedVectormo_extents_
 Should molecular orbital extents be available, they will be here. More...
std::shared_ptr< std::vector
< double > > 
 If atomic point charges are available they will be here. More...
std::vector< std::vector
< std::tuple< double, int, int > > > 
 Should natural orbital occupations be available, they will be here. More...
SharedVector frequencies_
 If frequencies are available, they will be here: More...
bool same_a_b_dens_
 Same orbs or dens. More...
bool same_a_b_orbs_
< ExternalPotential
std::map< std::string, double > variables_
std::map< std::string,

Additional Inherited Members

- Static Public Member Functions inherited from psi::Wavefunction
static void initialize_singletons ()
- Public Attributes inherited from psi::scf::HF
bool pcm_enabled_
std::shared_ptr< PCM > hf_pcm_
- Protected Types inherited from psi::Wavefunction
enum  FieldType {
  nothing, dipole_x, dipole_y, dipole_z,
  dipole, embpot, dx, sphere
 With what... More...

Constructor & Destructor Documentation

psi::scf::ROHF::ROHF ( SharedWavefunction  ref_wfn,
std::shared_ptr< SuperFunctional functional 
psi::scf::ROHF::ROHF ( SharedWavefunction  ref_wfn,
std::shared_ptr< SuperFunctional functional,
Options options,
std::shared_ptr< PSIO psio 
psi::scf::ROHF::~ROHF ( )

Member Function Documentation

std::shared_ptr< ROHF > psi::scf::ROHF::c1_deep_copy ( std::shared_ptr< BasisSet basis)
void psi::scf::ROHF::common_init ( void  )
double psi::scf::ROHF::compute_E ( )

Compute energy for the iteration.

Implements psi::scf::HF.

double psi::scf::ROHF::compute_initial_E ( )

Computes the initial energy.

Reimplemented from psi::scf::HF.

void psi::scf::ROHF::compute_orbital_gradient ( bool  )

Compute the orbital gradient

Reimplemented from psi::scf::HF.

void psi::scf::ROHF::damp_update ( )

Applies damping to the density update

Reimplemented from psi::scf::HF.

bool psi::scf::ROHF::diis ( )

Performs DIIS extrapolation

Reimplemented from psi::scf::HF.

void psi::scf::ROHF::finalize ( )

Clears memory and closes files (Should they be open) prior to correlated code execution Derived classes override it for additional operations and then call HF::finalize()

Reimplemented from psi::scf::HF.

void psi::scf::ROHF::form_C ( )

Compute the MO coefficients (C_)

Reimplemented from psi::scf::HF.

void psi::scf::ROHF::form_D ( )

Computes the density matrix (D_)

Reimplemented from psi::scf::HF.

void psi::scf::ROHF::form_F ( )

Computes the Fock matrix

Implements psi::scf::HF.

void psi::scf::ROHF::form_G ( )

Forms the G matrix

Implements psi::scf::HF.

void psi::scf::ROHF::form_initial_C ( )

Computes the initial MO coefficients (default is to call form_C)

Reimplemented from psi::scf::HF.

void psi::scf::ROHF::form_initialF ( )
void psi::scf::ROHF::format_guess ( )

Performs any operations required for a incoming guess

Reimplemented from psi::scf::HF.

void psi::scf::ROHF::Hx ( SharedMatrix  x,
SharedMatrix  ret 
SharedMatrix psi::scf::ROHF::moFa ( ) const
SharedMatrix psi::scf::ROHF::moFb ( ) const
SharedMatrix psi::scf::ROHF::moFeff ( ) const
void psi::scf::ROHF::prepare_canonical_orthogonalization ( )

Edit matrices if we are doing canonical orthogonalization.

Reimplemented from psi::scf::HF.

void psi::scf::ROHF::save_density_and_energy ( )

Save the current density and energy.

Implements psi::scf::HF.

void psi::scf::ROHF::save_information ( )

Saves information to the checkpoint file

Reimplemented from psi::scf::HF.

void psi::scf::ROHF::semicanonicalize ( )

Semicanonicalizes ROHF/CUHF orbitals, breaking the alpha-beta degeneracy On entrance, there's only one set of orbitals and orbital energies. On exit, the alpha and beta Fock matrices correspond to those in the semicanonical basis, and there are distinct alpha and beta C and epsilons, also in the semicanonical basis.

Reimplemented from psi::scf::HF.

int psi::scf::ROHF::soscf_update ( void  )

Applies second-order convergence acceleration

Reimplemented from psi::scf::HF.

bool psi::scf::ROHF::stability_analysis ( )

Check the stability of the wavefunction, and correct (if requested)

Reimplemented from psi::scf::HF.

bool psi::scf::ROHF::test_convergency ( )

Test convergence of the wavefunction

Reimplemented from psi::scf::HF.

Member Data Documentation

SharedMatrix psi::scf::ROHF::Ct_
SharedMatrix psi::scf::ROHF::Da_old_
SharedMatrix psi::scf::ROHF::Db_old_
SharedMatrix psi::scf::ROHF::Dt_
SharedMatrix psi::scf::ROHF::Dt_old_
SharedMatrix psi::scf::ROHF::Ga_
SharedMatrix psi::scf::ROHF::Gb_
SharedMatrix psi::scf::ROHF::Ka_
SharedMatrix psi::scf::ROHF::Kb_
SharedMatrix psi::scf::ROHF::moFa_
SharedMatrix psi::scf::ROHF::moFb_
SharedMatrix psi::scf::ROHF::moFeff_
SharedMatrix psi::scf::ROHF::soFeff_

The documentation for this class was generated from the following files: