AtomicBasisData.h

Go to the documentation of this file.

//
// Created by Sambit Das
//
 
#ifndef DFTFE_ATOMBASISDATA_H
#define DFTFE_ATOMBASISDATA_H
 
#include <vector>
#include <memory>
#include "AtomicBasis.h"
 
namespace dftfe
{
  class AtomicBasisData
  {
  public:
    /// quadpoints in Cartesian coordinates
    void
    evalBasisData(const std::vector<double> &quadpts,
                  const AtomicBasis &        atomicBasis,
                  const unsigned int         maxDerOrder);
 
    const std::vector<double> &
    getBasisValues() const;
 
 
    const std::vector<double> &
    getBasisGradValues() const;
 
    const std::vector<double> &
    getBasisLaplacianValues() const;
 
 
  private:
    // Member variables
    std::vector<double> d_basisValues;
    std::vector<double> d_basisGradValues;
    std::vector<double> d_basisLaplacianValues;
  };
} // namespace dftfe
#endif // DFTFE_ATOMBASISDATA_H