ergo
XCEvaluatorRestricted Class Reference
Inheritance diagram for XCEvaluatorRestricted:
XCEvaluator

Public Member Functions

 XCEvaluatorRestricted (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &density)
 
 ~XCEvaluatorRestricted ()
 
real getXC (int nElectrons, symmMatrix &xcm, real *xcEnergy, int nThreads) const
 Computes Fock matrix xcm corresponding to given density matrix dmat.
 
- Public Member Functions inherited from XCEvaluator
 XCEvaluator (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &dens)
 
 ~XCEvaluator ()
 

Private Attributes

SparseMatrixdensityMatrix
 

Additional Inherited Members

- Protected Attributes inherited from XCEvaluator
const BasisInfoStructbisOrig
 
const IntegralInfointegralInfo
 
const Moleculemol
 
const Dft::GridParamsgss
 
std::vector< int > const & permutationHML
 
int * aoMap
 
BasisInfoStructbisPermuted
 
Dft::SparsePattern * pattern
 

Constructor & Destructor Documentation

◆ XCEvaluatorRestricted()

XCEvaluatorRestricted::XCEvaluatorRestricted ( const BasisInfoStruct & bisOrig_,
const IntegralInfo & integralInfo_,
const Molecule & mol_,
const Dft::GridParams & gss_,
std::vector< int > const & permutationHML_,
const symmMatrix & density )
inline

◆ ~XCEvaluatorRestricted()

XCEvaluatorRestricted::~XCEvaluatorRestricted ( )
inline

References densityMatrix.

Member Function Documentation

◆ getXC()

real XCEvaluatorRestricted::getXC ( int nElectrons,
symmMatrix & xcm,
real * xcEnergy,
int nThreads ) const

Member Data Documentation

◆ densityMatrix

SparseMatrix* XCEvaluatorRestricted::densityMatrix
private

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