Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::dfmp2::UDFMP2 Class Reference

#include <mp2.h>

Inheritance diagram for psi::dfmp2::UDFMP2:
psi::dfmp2::DFMP2 psi::Wavefunction psi::dfmp2::RODFMP2

Public Member Functions

 UDFMP2 (SharedWavefunction ref_wfn, Options &options, std::shared_ptr< PSIO > psio)
 
virtual ~UDFMP2 ()
 
- Public Member Functions inherited from psi::dfmp2::DFMP2
 DFMP2 (SharedWavefunction ref_wfn, Options &options, std::shared_ptr< PSIO > psio)
 
virtual ~DFMP2 ()
 
double compute_energy ()
 Compute energy. Subclasses override this function to compute its energy. More...
 
virtual SharedMatrix compute_gradient ()
 Compute gradient. Subclasses override this function to compute the gradient. 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_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...
 
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")
 
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...
 
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...
 
SharedVector frequencies () const
 Returns the frequencies. More...
 
void set_frequencies (SharedVector &freqs)
 Set the frequencies for the wavefunction. More...
 
SharedVector normalmodes () const
 Returns the normalmodes. More...
 
void set_normalmodes (SharedVector &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 (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,
SharedMatrix
arrays (void)
 

Protected Member Functions

void common_init ()
 
virtual void print_header ()
 
virtual void form_Aia ()
 
virtual void form_Qia ()
 
virtual void form_Qia_gradient ()
 
virtual void form_Qia_transpose ()
 
virtual void form_energy ()
 
virtual void form_Pab ()
 
virtual void form_Pij ()
 
virtual void form_gamma ()
 
virtual void form_G_transpose ()
 
virtual void form_AB_x_terms ()
 
virtual void form_Amn_x_terms ()
 
virtual void form_L ()
 
virtual void form_P ()
 
virtual void form_W ()
 
virtual void form_Z ()
 
virtual void form_gradient ()
 
- Protected Member Functions inherited from psi::dfmp2::DFMP2
void common_init ()
 
virtual void print_energies ()
 
virtual void print_gradients ()
 
virtual void form_singles ()
 
virtual void apply_fitting (SharedMatrix Jm12, size_t file, size_t naux, size_t nia)
 
virtual void apply_fitting_grad (SharedMatrix Jm12, size_t file, size_t naux, size_t nia)
 
virtual SharedMatrix form_inverse_metric ()
 
virtual void apply_gamma (size_t file, size_t naux, size_t nia)
 
virtual void apply_G_transpose (size_t file, size_t naux, size_t nia)
 
virtual void apply_B_transpose (size_t file, size_t naux, size_t naocc, size_t navir)
 
void block_status (std::vector< int > inds, const char *file, int line)
 
void block_status (std::vector< size_t > inds, const char *file, int line)
 
void compute_opdm_and_nos (const SharedMatrix Dnosym, SharedMatrix Dso, SharedMatrix Cno, SharedVector occ)
 
- 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

SharedMatrix Caocc_a_
 
SharedMatrix Cavir_a_
 
SharedMatrix Caocc_b_
 
SharedMatrix Cavir_b_
 
SharedVector eps_aocc_a_
 
SharedVector eps_avir_a_
 
SharedVector eps_aocc_b_
 
SharedVector eps_avir_b_
 
- Protected Attributes inherited from psi::dfmp2::DFMP2
std::shared_ptr< BasisSetribasis_
 
std::map< std::string,
SharedMatrix
gradients_
 
double sss_
 
double oss_
 
- 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...
 
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_
 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< std::vector
< double > > 
atomic_point_charges_
 If atomic point charges are available they will be here. More...
 
SharedVector frequencies_
 If frequencies are available, they will be here: More...
 
SharedVector normalmodes_
 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::shared_ptr
< ExternalPotential
external_pot_
 
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::dfmp2::UDFMP2::UDFMP2 ( SharedWavefunction  ref_wfn,
Options options,
std::shared_ptr< PSIO psio 
)
psi::dfmp2::UDFMP2::~UDFMP2 ( )
virtual

Member Function Documentation

void psi::dfmp2::UDFMP2::common_init ( void  )
protected
void psi::dfmp2::UDFMP2::form_AB_x_terms ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_Aia ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_Amn_x_terms ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_energy ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_G_transpose ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_gamma ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_gradient ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_L ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_P ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_Pab ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_Pij ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_Qia ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_Qia_gradient ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_Qia_transpose ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_W ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::form_Z ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

void psi::dfmp2::UDFMP2::print_header ( )
protectedvirtual

Implements psi::dfmp2::DFMP2.

Reimplemented in psi::dfmp2::RODFMP2.

Member Data Documentation

SharedMatrix psi::dfmp2::UDFMP2::Caocc_a_
protected
SharedMatrix psi::dfmp2::UDFMP2::Caocc_b_
protected
SharedMatrix psi::dfmp2::UDFMP2::Cavir_a_
protected
SharedMatrix psi::dfmp2::UDFMP2::Cavir_b_
protected
SharedVector psi::dfmp2::UDFMP2::eps_aocc_a_
protected
SharedVector psi::dfmp2::UDFMP2::eps_aocc_b_
protected
SharedVector psi::dfmp2::UDFMP2::eps_avir_a_
protected
SharedVector psi::dfmp2::UDFMP2::eps_avir_b_
protected

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