Collaboration diagram for mpqc::ExcitationEnergy:

Documentation

Property that computes Excitation Energy

Classes
class Provider

Public Member Functions
ExcitationEnergy (const KeyVal &kv)
The KeyVal constructor. More...

~ExcitationEnergy ()=default

std::size_t n_roots () const

std::size_t n_guess () const

void set_n_roots (unsigned int n_roots_)
set the number of roots More...

bool singlets () const

bool triplets () const

Public Member Functions inherited from mpqc::WavefunctionProperty< std::vector< double > >
WavefunctionProperty (const KeyVal &kv)
The KeyVal constructor. More...

void evaluate () override

void compute () override

Additional Inherited Members
Public Types inherited from mpqc::WavefunctionProperty< std::vector< double > >
using base_type = math::TaylorExpansionFunction< std::vector< double >, MolecularCoordinates >

Protected Member Functions inherited from mpqc::WavefunctionProperty< std::vector< double > >
WavefunctionProperty (const KeyVal &kv, double default_precision)
The auxiliary KeyVal constructor. More...

const std::shared_ptr< Wavefunction > & wfn () const

void write (KeyVal &kv) const override

Constructor & Destructor Documentation

◆ ExcitationEnergy()

mpqc::ExcitationEnergy::ExcitationEnergy ( const KeyVal & kv )

The KeyVal constructor.

Parameters

kv

the KeyVal object, it will be queried for all keywords of the WavefunctionProperty class, as well as the following keywords:

Keyword	Type	Default	Description
precision	real	1.0e-6	how tight to converge
n_roots	unsigned int	3	number of states to compute
n_guess	unsigned int	n_roots	number of guess states used to compute
singlets	bool	true	compute singlet excitation energy, only apply to closed-shell system
triplets	bool	false	compute triplet excitation energy, only apply to closed-shell system

Note: This constructor overrides the default target precision to 1e-5 $\sim 0.3~{\rm meV}$ .

◆ ~ExcitationEnergy()

mpqc::ExcitationEnergy::~ExcitationEnergy ( )

default

Member Function Documentation

◆ n_guess()

std::size_t mpqc::ExcitationEnergy::n_guess ( ) const

Returns: number of guess

◆ n_roots()

std::size_t mpqc::ExcitationEnergy::n_roots ( ) const

Returns: number of roots

◆ set_n_roots()

void mpqc::ExcitationEnergy::set_n_roots ( unsigned int n_roots_ )

set the number of roots

◆ singlets()

bool mpqc::ExcitationEnergy::singlets ( ) const

Returns: if do singlets

◆ triplets()

bool mpqc::ExcitationEnergy::triplets ( ) const

Returns: if do triplets

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

mpqc/chemistry/qc/properties/excitation_energy.h
mpqc/chemistry/qc/properties/excitation_energy.cpp

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