JDFTx  1.7.0
Basis Class Reference

Wavefunction basis. More...

#include <Basis.h>

Public Member Functions

 Basis (const Basis &)
 copy by reference
Basisoperator= (const Basis &)
 copy by reference
void setup (const GridInfo &gInfo, const IonInfo &iInfo, double Ecut, const vector3<> k)
 Setup the indices and integer G-vectors within Ecut for kpoint k.
void setup (const GridInfo &gInfo, const IonInfo &iInfo, const std::vector< int > &indexVec)
 Create a custom basis with an arbitrary indexing scheme.

Public Attributes

const GridInfogInfo
 pointer to the grid specs
const IonInfoiInfo
 pointer to the ion information (basis is conceptually ultrasoft-pseudopotential dependent)
size_t nbasis
 number of basis elements (i.e. G-vectors)
IndexVecArray iGarr
IndexArray index
std::vector< int > head
 short list of low G basis locations (used for phase fixing)

Detailed Description

Wavefunction basis.

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