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

#include <adc.h>

Inheritance diagram for psi::adc::ADCWfn:
psi::Wavefunction

Public Member Functions

 ADCWfn (SharedWavefunction ref_wfn, Options &options)
 
 ~ADCWfn ()
 
double compute_energy ()
 Compute energy. Subclasses override this function to compute its energy. 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)
 
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...
 
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") 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 > > 
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 init ()
 
void release_mem ()
 
void rhf_prepare_tensors ()
 
void amps_write (dpdfile2 *B, int length, std::string out)
 
void onestack_insert (struct onestack *stack, double value, int i, int a, int level, int staclen)
 
double rhf_init_tensors ()
 
double rhf_differentiate_omega (int irrep, int root)
 
void rhf_diagonalize (int irrep, int num_root, bool first, double omega_in, double *eps)
 
void rhf_construct_sigma (int irrep, int root)
 
void shift_denom2 (int root, int irrep, double omega)
 
void shift_denom4 (int irrep, double omega)
 
- 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

int nxs_
 
int nopen_
 
double conv_
 
int pole_max_
 
int sem_max_
 
double norm_tol_
 
int num_amps_
 
int * aoccpi_
 
int * avirpi_
 
int * boccpi_
 
int * bvirpi_
 
int * clsdpi_
 
int * rpi_
 
int * nxspi_
 
int * irrep_axis_
 
double gs_energy_
 
double * aocce_
 
double * avire_
 
double * bocce_
 
double * bvire_
 
struct pole ** poles_
 
IntegralTransform_ints
 
SharedVector omega_guess_
 
- 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_
 gradient, if available, as natom_ x 3 SharedMatrix More...
 
SharedMatrix hessian_
 Hessian, if available, as natom_*3 x natom_*3 SharedMatrix. 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::adc::ADCWfn::ADCWfn ( SharedWavefunction  ref_wfn,
Options options 
)
psi::adc::ADCWfn::~ADCWfn ( )

Member Function Documentation

void psi::adc::ADCWfn::amps_write ( dpdfile2 B,
int  length,
std::string  out 
)
protected
double psi::adc::ADCWfn::compute_energy ( )
virtual

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

Reimplemented from psi::Wavefunction.

void psi::adc::ADCWfn::init ( )
protected
void psi::adc::ADCWfn::onestack_insert ( struct onestack stack,
double  value,
int  i,
int  a,
int  level,
int  staclen 
)
protected
void psi::adc::ADCWfn::release_mem ( )
protected
void psi::adc::ADCWfn::rhf_construct_sigma ( int  irrep,
int  root 
)
protected
void psi::adc::ADCWfn::rhf_diagonalize ( int  irrep,
int  num_root,
bool  first,
double  omega_in,
double *  eps 
)
protected
double psi::adc::ADCWfn::rhf_differentiate_omega ( int  irrep,
int  root 
)
protected
double psi::adc::ADCWfn::rhf_init_tensors ( )
protected
void psi::adc::ADCWfn::rhf_prepare_tensors ( )
protected
void psi::adc::ADCWfn::shift_denom2 ( int  root,
int  irrep,
double  omega 
)
protected
void psi::adc::ADCWfn::shift_denom4 ( int  irrep,
double  omega 
)
protected

Member Data Documentation

IntegralTransform* psi::adc::ADCWfn::_ints
protected
double* psi::adc::ADCWfn::aocce_
protected
int* psi::adc::ADCWfn::aoccpi_
protected
double* psi::adc::ADCWfn::avire_
protected
int* psi::adc::ADCWfn::avirpi_
protected
double* psi::adc::ADCWfn::bocce_
protected
int* psi::adc::ADCWfn::boccpi_
protected
double* psi::adc::ADCWfn::bvire_
protected
int* psi::adc::ADCWfn::bvirpi_
protected
int* psi::adc::ADCWfn::clsdpi_
protected
double psi::adc::ADCWfn::conv_
protected
double psi::adc::ADCWfn::gs_energy_
protected
int* psi::adc::ADCWfn::irrep_axis_
protected
int psi::adc::ADCWfn::nopen_
protected
double psi::adc::ADCWfn::norm_tol_
protected
int psi::adc::ADCWfn::num_amps_
protected
int psi::adc::ADCWfn::nxs_
protected
int* psi::adc::ADCWfn::nxspi_
protected
SharedVector psi::adc::ADCWfn::omega_guess_
protected
int psi::adc::ADCWfn::pole_max_
protected
struct pole** psi::adc::ADCWfn::poles_
protected
int* psi::adc::ADCWfn::rpi_
protected
int psi::adc::ADCWfn::sem_max_
protected

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