File GTF.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 GTF

#include <GTF.h>

Class that contains one of the gaussian functions of a ,f.i., STO-nG expansion

Public Functions

GTF()

GTF(int l, double a, double c)

void set(int l, double a, double c)

double getExponent() const

double getCoefficient() const

double getNormalizedCoefficient() const

Private Functions

void normalizeCoefficient(int l, double c)

Private Members

double exponent_

double coefficient_

double normalizedCoefficient_