Constructor and Description |
---|
Orbitals(IBasis basis)
Constructs orbitals with a specified base set
|
Orbitals(IBasis basis,
Matrix C)
Constructs orbitals with a specified base set and a coefficient matrix
|
Modifier and Type | Method and Description |
---|---|
IBasis |
getBasis()
Returns the basis set of this orbitals
|
Matrix |
getCoefficients()
Get the coefficient matrix
|
int |
getCountBasis()
Set the count of bases
|
int |
getCountElectrons()
Gets the count of electrons, which occupies the orbitals
|
int |
getCountOrbitals()
Returns the count of orbitals
|
double |
getValue(int index,
double x,
double y,
double z)
Get the function value of a orbital at the position (x,y,z)
|
Vector |
getValues(int index,
Matrix m)
Get the function value of a orbital
|
void |
setCoefficients(Matrix C)
Set a coefficient matrix
|
void |
setCountElectrons(int count)
Sets the count of electrons, which occupies the orbitals
|
public Orbitals(IBasis basis)
public void setCoefficients(Matrix C)
public Matrix getCoefficients()
public double getValue(int index, double x, double y, double z)
public IBasis getBasis()
public int getCountBasis()
public int getCountOrbitals()
public void setCountElectrons(int count)
public int getCountElectrons()
Copyright © 2021. All rights reserved.