GaussianState.h

/* Copyright 2019 Kristofer Björnson
 *
 * Licensed under the Apache License, Version 2.0 (the "License");
 * you may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *     http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 */
 
 
#ifndef COM_DAFER45_TBTK_GAUSSIAN_STATE
#define COM_DAFER45_TBTK_GAUSSIAN_STATE
 
#include "TBTK/AbstractState.h"
 
namespace TBTK{
 
class GaussianState : public AbstractState{
public:
    GaussianState(
        const Index &index,
        const Vector3d &coordinates,
        unsigned int linearIndex,
        unsigned int basisSize
    );
 
    virtual GaussianState* clone() const;
 
    virtual std::complex<double> getOverlap(
        const AbstractState &ket
    ) const;
 
    virtual std::complex<double> getMatrixElement(
        const AbstractState &ket,
        const AbstractOperator &o
    ) const;
 
    void setOverlap(
        const std::complex<double> &overlap,
        unsigned int linearKetIndex
    );
 
    void setKineticTerm(
        const std::complex<double> &kineticTerm,
        unsigned int linearKetIndex
    );
 
    void setNuclearTerm(
        const std::complex<double> &nuclearTerm,
        unsigned int linearKetIndex
    );
private:
    unsigned int linearIndex;
 
    /*** Total number of basis functions that has been generated by libint,
     *  of which this is one state. */
    unsigned int basisSize;
 
    std::vector<std::complex<double>> overlaps;
 
    std::vector<std::complex<double>> kineticTerms;
 
    std::vector<std::complex<double>> nuclearTerms;
};
 
inline GaussianState* GaussianState::clone() const{
    return new GaussianState(*this);
}
 
inline void GaussianState::setOverlap(
    const std::complex<double> &overlap,
    unsigned int linearKetIndex
){
    overlaps[linearKetIndex] = overlap;
}
 
inline void GaussianState::setKineticTerm(
    const std::complex<double> &kineticTerm,
    unsigned int linearKetIndex
){
    kineticTerms[linearKetIndex] = kineticTerm;
}
 
inline void GaussianState::setNuclearTerm(
    const std::complex<double> &nuclearTerm,
    unsigned int linearKetIndex
){
    nuclearTerms[linearKetIndex] = nuclearTerm;
}
 
};  //End of namespace TBTK
 
#endif