mpqc::ExcitationEnergy Class Reference
Collaboration diagram for mpqc::ExcitationEnergy:
Documentation
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
.
◆ ~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
