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src
basisfunctions
gaussian
gaussianprimitiveorbital.h
Go to the documentation of this file.
1
#ifndef GAUSSIANPRIMITIVEORBITAL_H
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#define GAUSSIANPRIMITIVEORBITAL_H
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class
GaussianPrimitiveOrbital
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{
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public
:
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explicit
GaussianPrimitiveOrbital
();
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explicit
GaussianPrimitiveOrbital
(
double
weight
,
int
xExponent
,
int
yExponent
,
int
zExponent
,
double
exponent
);
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double
exponent
()
const
;
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void
setExponent
(
double
exponent);
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int
zExponent
()
const
;
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void
setZExponent
(
int
zExponent);
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int
yExponent
()
const
;
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void
setYExponent
(
int
yExponent);
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int
xExponent
()
const
;
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void
setXExponent
(
int
xExponent);
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double
weight
()
const
;
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void
setWeight
(
double
weight);
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int
angularMomentum
()
const
;
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int
exponentMax
()
const
;
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private
:
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double
m_weight;
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int
m_xExponent;
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int
m_yExponent;
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int
m_zExponent;
33
double
m_exponent;
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};
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#endif // GAUSSIANPRIMITIVEORBITAL_H
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