Class Avogadro::Core::BasisSet#
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class BasisSet#
BasisSet contains basis set data.
This is the base class for basis sets, and has two derived classes - GaussianSet and SlaterSet. It must be populated with data, with other classes capable of performing calculations on the data or writing it out.
- Author
Marcus D. Hanwell
Subclassed by GaussianSet, SlaterSet
Public Types
Public Functions
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inline BasisSet()#
Constructor.
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inline virtual ~BasisSet()#
Destructor.
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inline virtual void setElectronCount(unsigned int n, ElectronType type = Paired)#
Set the number of electrons in the BasisSet.
- Parameters:
n – The number of electrons in the BasisSet.
type – The type of the electrons (Alpha, Beta, or Paired).
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inline unsigned int electronCount(ElectronType type = Paired) const#
- Parameters:
type – The type of the electrons (Alpha, Beta, or Paired).
- Returns:
The number of electrons in the molecule.
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inline void setName(const std::string &name)#
Set the name of the basis set.
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inline std::string name() const#
Get the name of the basis set.
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inline void setTheoryName(const std::string &name)#
Set the name of the basis set.
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inline std::string theoryName() const#
Get the name of the basis set.
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virtual unsigned int molecularOrbitalCount(ElectronType type = Paired) = 0#
- Returns:
The number of molecular orbitals in the BasisSet.
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inline bool homo(unsigned int n)#
Check if the given MO number is the HOMO or not.
- Parameters:
n – The MO number.
- Returns:
True if the given MO number is the HOMO.
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inline unsigned int homo() const#
- Returns:
The molecular orbital number corresponding to the HOMO orbital.
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inline bool lumo(unsigned int n)#
Check if the given MO number is the LUMO or not.
- Parameters:
n – The MO number.
- Returns:
True if the given MO number is the LUMO.
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inline unsigned int lumo() const#
- Returns:
The molecular orbital number corresponding to the LUMO orbital.
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virtual bool isValid() = 0#
- Returns:
True of the basis set is valid, false otherwise. Default is true, if false then the basis set is likely unusable.
Protected Attributes
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unsigned int m_electrons[2]#
Total number of electrons, 0 is alpha electrons and 1 is beta electrons. For closed shell calculations alpha is doubly occupied and there are no beta electrons.
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Molecule *m_molecule#
The Molecule holds the atoms (and possibly bonds) read in from the output file. Most basis sets have orbitals around these atoms, but this is not necessarily the case.
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std::string m_name#
The name of the basis set, this is usually a string identifier referencing a standard basis set when only one is used.
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std::string m_theoryName#
The name of the theory used for the calculation.