Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::RTDHF Class Reference

#include <apps.h>

Inheritance diagram for psi::RTDHF:
psi::RBase psi::Wavefunction psi::RTDDFT

Public Member Functions

 RTDHF (SharedWavefunction ref_wfn, Options &options)
 
virtual ~RTDHF ()
 
virtual double compute_energy ()
 Compute energy. Subclasses override this function to compute its energy. More...
 
- Public Member Functions inherited from psi::RBase
 RBase (SharedWavefunction ref_wfn, Options &options, bool use_symmetry=true)
 
 RBase (bool flag)
 
virtual ~RBase ()
 
virtual bool same_a_b_orbs () const
 
virtual bool same_a_b_dens () const
 
void set_print (int print)
 
std::shared_ptr< JKjk () const
 Gets a handle to the JK object, if built by preiterations. More...
 
void set_jk (std::shared_ptr< JK > jk)
 Set the JK object, say from SCF. More...
 
std::shared_ptr< VBasev () const
 Gets a handle to the VBase object, if built by preiterations. More...
 
void set_jk (std::shared_ptr< VBase > v)
 Set the VBase object, say from SCF (except that wouldn't work, right?) More...
 
virtual void preiterations ()
 Builds JK object, if needed. More...
 
virtual void postiterations ()
 Destroys JK object, if needed. More...
 
void set_use_symmetry (bool usesym)
 => Setters <= /// More...
 
void set_convergence (double convergence)
 Set convergence behavior. More...
 
void set_C (SharedMatrix C)
 Set reference info. More...
 
void set_Cocc (SharedMatrix Cocc)
 
void set_Cfocc (SharedMatrix Cfocc)
 
void set_Caocc (SharedMatrix Caocc)
 
void set_Cavir (SharedMatrix Cavir)
 
void set_Cfvir (SharedMatrix Cfvir)
 
void set_eps_focc (SharedVector eps)
 
void set_eps_aocc (SharedVector eps)
 
void set_eps_avir (SharedVector eps)
 
void set_eps_fvir (SharedVector eps)
 
void set_Eref (double Eref)
 
void set_reference (std::shared_ptr< Wavefunction > reference)
 Update reference info. More...
 
- 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)
 
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...
 
void set_doccpi (const Dimension &doccpi)
 
void set_soccpi (const Dimension &soccpi)
 
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...
 
std::shared_ptr< Vectorepsilon_a () const
 Returns the alpha orbital energies. More...
 
std::shared_ptr< Vectorepsilon_b () const
 Returns the beta orbital energies. More...
 
std::shared_ptr< MatrixLagrangian () const
 Returns the SO basis Lagrangian. More...
 
virtual std::shared_ptr< Matrixtpdm_gradient_contribution () const
 The two particle density matrix contribution to the gradient. 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")
 
SharedMatrix Cb_subset (const std::string &basis="SO", const std::string &subset="ALL")
 
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")
 
SharedMatrix Db_subset (const std::string &basis="SO")
 
SharedMatrix D_subset_helper (SharedMatrix D, SharedMatrix C, const std::string &basis)
 
SharedVector epsilon_a_subset (const std::string &basis="SO", const std::string &subset="ALL")
 
SharedVector epsilon_b_subset (const std::string &basis="SO", const std::string &subset="ALL")
 
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 > > 
atomic_point_charges () const
 Returns the atomic point charges. More...
 
std::shared_ptr< Vectorget_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::shared_ptr< Vectorfrequencies () const
 Returns the frequencies. More...
 
void set_frequencies (std::shared_ptr< Vector > &freqs)
 Set the frequencies for the wavefunction. More...
 
std::shared_ptr< Vectornormalmodes () const
 Returns the normalmodes. More...
 
void set_normalmodes (std::shared_ptr< Vector > &norms)
 Set the normalmodes 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 (unsigned int print)
 
void set_debug (unsigned int debug)
 
virtual void save () const
 Save the wavefunction to checkpoint. More...
 
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,
SharedMatrix
arrays (void)
 

Protected Member Functions

virtual void print_header ()
 
- 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)
 Helpers for C/D/epsilon transformers. More...
 
SharedMatrix F_subset_helper (SharedMatrix F, SharedMatrix C, const std::string &basis)
 
SharedVector epsilon_subset_helper (SharedVector epsilon, const Dimension &noccpi, const std::string &basis, const std::string &subset)
 
std::vector< std::vector< int > > subset_occupation (const Dimension &noccpi, const std::string &subset)
 

Protected Attributes

std::vector< SharedMatrixsinglets_X_
 
std::vector< SharedMatrixtriplets_X_
 
std::vector< SharedMatrixsinglets_Y_
 
std::vector< SharedMatrixtriplets_Y_
 
std::vector< double > E_singlets_
 
std::vector< double > E_triplets_
 
- Protected Attributes inherited from psi::RBase
int print_
 
int bench_
 
SharedMatrix C_
 
SharedMatrix Cocc_
 
SharedMatrix Cfocc_
 
SharedMatrix Cfvir_
 
SharedMatrix Caocc_
 
SharedMatrix Cavir_
 
std::shared_ptr< Vectoreps_focc_
 
std::shared_ptr< Vectoreps_fvir_
 
std::shared_ptr< Vectoreps_aocc_
 
std::shared_ptr< Vectoreps_avir_
 
SharedMatrix AO2USO_
 
double convergence_
 How far to converge the two-norm of the residual. More...
 
std::shared_ptr< JKjk_
 Global JK object, built in preiterations, destroyed in postiterations. More...
 
std::shared_ptr< VBasev_
 
bool use_symmetry_
 
double Eref_
 
- Protected Attributes inherited from psi::Wavefunction
std::string name_
 Name of the wavefunction. More...
 
std::map< std::string,
std::shared_ptr< BasisSet > > 
basissets_
 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...
 
Optionsoptions_
 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...
 
unsigned int debug_
 Debug flag. More...
 
unsigned int 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 Horig_
 
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...
 
std::shared_ptr< Vectorepsilon_a_
 Alpha orbital eneriges. More...
 
std::shared_ptr< Vectorepsilon_b_
 Beta orbital energies. More...
 
std::vector< void * > precallbacks_
 
std::vector< void * > postcallbacks_
 
SharedMatrix gradient_
 If a gradient is available it will be here: More...
 
SharedMatrix hessian_
 If a Hessian is available it will be here: More...
 
std::shared_ptr< Matrixtpdm_gradient_contribution_
 The TPDM contribution to the gradient. More...
 
std::shared_ptr< std::vector
< double > > 
atomic_point_charges_
 If atomic point charges are available they will be here. More...
 
std::shared_ptr< Vectorfrequencies_
 If frequencies are available, they will be here: More...
 
std::shared_ptr< Vectornormalmodes_
 If normal modes are available, they will be here: More...
 
bool same_a_b_dens_
 Same orbs or dens. More...
 
bool same_a_b_orbs_
 
std::map< std::string, double > variables_
 
std::map< std::string,
SharedMatrix
arrays_
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::Wavefunction
static void initialize_singletons ()
 

Constructor & Destructor Documentation

psi::RTDHF::RTDHF ( SharedWavefunction  ref_wfn,
Options options 
)
psi::RTDHF::~RTDHF ( )
virtual

Member Function Documentation

double psi::RTDHF::compute_energy ( )
virtual

Compute energy. Subclasses override this function to compute its energy.

Reimplemented from psi::RBase.

Reimplemented in psi::RTDDFT.

void psi::RTDHF::print_header ( )
protectedvirtual

Reimplemented in psi::RTDDFT.

Member Data Documentation

std::vector<double> psi::RTDHF::E_singlets_
protected
std::vector<double> psi::RTDHF::E_triplets_
protected
std::vector<SharedMatrix > psi::RTDHF::singlets_X_
protected
std::vector<SharedMatrix > psi::RTDHF::singlets_Y_
protected
std::vector<SharedMatrix > psi::RTDHF::triplets_X_
protected
std::vector<SharedMatrix > psi::RTDHF::triplets_Y_
protected

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