Psi4
Public Types | Public Member Functions | Protected Attributes | Private Member Functions | List of all members
psi::MultipolePropCalc Class Reference

#include <oeprop.h>

Inheritance diagram for psi::MultipolePropCalc:
psi::Prop

Public Types

typedef std::vector
< std::tuple< std::string,
double, double, double > > 
MultipoleOutputTypeBase
 
typedef std::shared_ptr
< MultipoleOutputTypeBase
MultipoleOutputType
 

Public Member Functions

 MultipolePropCalc (std::shared_ptr< Wavefunction > wfn, Vector3 const &origin)
 Common initialization. More...
 
MultipoleOutputType compute_multipoles (int order, bool transition=false, bool print_output=false, bool verbose=false)
 Compute arbitrary-order multipoles up to (and including) l=order. returns name, elec, nuc and tot as vector_ptr. More...
 
SharedVector compute_dipole (bool transition=false, bool print_output=false, bool verbose=false)
 Compute dipole. More...
 
SharedMatrix compute_quadrupole (bool transition=false, bool print_output=false, bool verbose=false)
 Compute quadrupole. More...
 
std::vector< SharedVectorcompute_mo_extents (bool print_output=false)
 Compute mo extents. More...
 
- Public Member Functions inherited from psi::Prop
 Prop (std::shared_ptr< Wavefunction > wfn)
 Build a Prop object with C, epsilon, and restricted buit from wfn. More...
 
virtual ~Prop ()
 Virtual destructor. More...
 
void set_wavefunction (std::shared_ptr< Wavefunction > wfn)
 
void set_restricted (bool restricted)
 
void set_epsilon_a (SharedVector epsilon_a)
 
void set_epsilon_b (SharedVector epsilon_a)
 
void set_Ca (SharedMatrix Ca)
 
void set_Cb (SharedMatrix Cb)
 
void set_Da_ao (SharedMatrix Da, int symmetry=0)
 
void set_Db_ao (SharedMatrix Db, int symmetry=0)
 
void set_Da_so (SharedMatrix Da)
 
void set_Db_so (SharedMatrix Db)
 
void set_Da_mo (SharedMatrix Da)
 
void set_Db_mo (SharedMatrix Db)
 
SharedVector epsilon_a ()
 The alpha eigenvalues in the MO basis (used to form Pitzer ordering) More...
 
SharedVector epsilon_b ()
 The alpha eigenvalues in the MO basis (used to form Pitzer ordering) More...
 
SharedMatrix Ca_so ()
 The alpha C matrix in the SO basis. More...
 
SharedMatrix Cb_so ()
 The beta C matrix in the SO basis. More...
 
SharedMatrix Ca_ao ()
 The alpha C matrix in the AO (Spherical Harmonics, C1) basis. Ordered by eigenvalue. More...
 
SharedMatrix Cb_ao ()
 The beta C matrix in the AO (Spherical Harmonics, C1) basis. Ordered by eigenvalue. More...
 
SharedMatrix Da_ao ()
 The alpha density matrix in the AO (Spherical Harmonics, C1) basis. More...
 
SharedMatrix Db_ao ()
 The beta density matrix in the AO (Spherical Harmonics, C1) basis. More...
 
SharedMatrix Da_so ()
 The alpha density matrix in the SO basis. More...
 
SharedMatrix Db_so ()
 The beta density matrix in the SO basis. More...
 
SharedMatrix Da_mo ()
 The alpha density matrix in the MO basis. More...
 
SharedMatrix Db_mo ()
 The beta density matrix in the MO basis. More...
 
SharedMatrix Dt_so (bool total=true)
 The total/spin density matrix in the ao basis, depending on if true or false. More...
 
SharedMatrix Dt_mo (bool total=true)
 The total/spin density matrix in the ao basis, depending on if true or false. More...
 
std::pair< SharedMatrix,
SharedVector
Na_mo ()
 The alpha natural orbital occupations and orbitals in the MO basis. More...
 
std::pair< SharedMatrix,
SharedVector
Nb_mo ()
 The beta natural orbital occupations and orbitals in the MO basis. Throws if restricted. More...
 
std::pair< SharedMatrix,
SharedVector
Nt_mo ()
 The total natural orbital occupations and orbitals in the MO basis. More...
 
std::pair< SharedMatrix,
SharedVector
Na_so ()
 The alpha natural orbital occupations and orbitals in the SO basis. More...
 
std::pair< SharedMatrix,
SharedVector
Nb_so ()
 The beta natural orbital occupations and orbitals in the SO basis. Throws if restricted. More...
 
std::pair< SharedMatrix,
SharedVector
Nt_so ()
 The total natural orbital occupations and orbitals in the SO basis. More...
 
std::pair< SharedMatrix,
SharedVector
Na_ao ()
 The alpha natural orbital occupations and orbitals in the AO basis. More...
 
std::pair< SharedMatrix,
SharedVector
Nb_ao ()
 The beta natural orbital occupations and orbitals in the AO basis. Throws if restricted. More...
 
std::pair< SharedMatrix,
SharedVector
Nt_ao ()
 The total natural orbital occupations and orbitals in the AO basis. More...
 
std::string Da_name () const
 Density Matrix title, used for fallback naming of OEProp compute jobs. More...
 
SharedMatrix overlap_so ()
 

Protected Attributes

Vector3 origin_
 The center about which properties are computed. More...
 
bool origin_preserves_symmetry_
 Whether the origin is on a symmetry axis or not. More...
 
- Protected Attributes inherited from psi::Prop
std::shared_ptr< Wavefunctionwfn_
 The wavefunction object this Prop is built around. More...
 
std::shared_ptr< BasisSetbasisset_
 The basisset for this wavefunction. More...
 
bool same_orbs_
 Is this wavefunction object spin-restricted? (Actually closed-shell, but this is wavefunction's convention) More...
 
bool same_dens_
 
std::shared_ptr< IntegralFactoryintegral_
 The integral factory for this wavefunction's basisset. More...
 
std::shared_ptr< MatrixFactoryfactory_
 The matrix factory for this wavefunction's basisset (SO) More...
 
SharedMatrix AO2USO_
 The AO to USO matrix. More...
 
SharedVector epsilon_a_
 The alpha eigenvalues in the MO basis (used to form Pitzer ordering) More...
 
SharedVector epsilon_b_
 The alpha eigenvalues in the MO basis (used to form Pitzer ordering) More...
 
SharedMatrix Da_so_
 The alpha density matrix in the SO basis. More...
 
SharedMatrix Db_so_
 The beta density matrix in the SO basis. More...
 
SharedMatrix Ca_so_
 The alpha C matrix in the SO basis. More...
 
SharedMatrix Cb_so_
 The beta C matrix in the SO basis. More...
 

Private Member Functions

 MultipolePropCalc ()
 

Additional Inherited Members

- Protected Member Functions inherited from psi::Prop
void common_init ()
 Common initialization. More...
 

Detailed Description

MultipolePropCalc

Class, which calculates multipoles and mo_extents.

Historically this class was part of OEProp.

It is initialized with a wavefunction and an origin vector. If the origin breaks symmetry, a warning is generated. Apart from this, this class does not have output, it also does not export any values into the environment.

If you are looking for previous OEProp functionality (i.e. output and environment exports) OEProp still contains all that.

Member Typedef Documentation

typedef std::vector<std::tuple<std::string, double, double, double> > psi::MultipolePropCalc::MultipoleOutputTypeBase

Constructor & Destructor Documentation

psi::MultipolePropCalc::MultipolePropCalc ( )
private
psi::MultipolePropCalc::MultipolePropCalc ( std::shared_ptr< Wavefunction wfn,
Vector3 const &  origin 
)

Common initialization.

Member Function Documentation

SharedVector psi::MultipolePropCalc::compute_dipole ( bool  transition = false,
bool  print_output = false,
bool  verbose = false 
)

Compute dipole.

std::vector< SharedVector > psi::MultipolePropCalc::compute_mo_extents ( bool  print_output = false)

Compute mo extents.

MultipolePropCalc::MultipoleOutputType psi::MultipolePropCalc::compute_multipoles ( int  order,
bool  transition = false,
bool  print_output = false,
bool  verbose = false 
)

Compute arbitrary-order multipoles up to (and including) l=order. returns name, elec, nuc and tot as vector_ptr.

SharedMatrix psi::MultipolePropCalc::compute_quadrupole ( bool  transition = false,
bool  print_output = false,
bool  verbose = false 
)

Compute quadrupole.

Member Data Documentation

Vector3 psi::MultipolePropCalc::origin_
protected

The center about which properties are computed.

bool psi::MultipolePropCalc::origin_preserves_symmetry_
protected

Whether the origin is on a symmetry axis or not.


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