File GTOExpansion.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

class GTOExpansion

#include <GTOExpansion.h>

The class GTOExpansion is the container for the coefficients of a STO-nG expansion.

Public Functions

GTOExpansion(int N = 0)

void setSize(int N)

int size() const

void setAngularMomentum(int l)

int angularMomentum() const

int nAOs() const

void setGTF(int index, const GTF &p)

void setGTF(int index, double a, double c)

const GTF &getGTF(int index) const

double getExponent(int index) const

double getCoefficient(int index) const

double getNormalizedCoefficient(int index) const

Private Members

std::vector<GTF> par_

int angularMomentum_ = 0

int nAOs_ = 0