org.jmol.quantum
Class MOCalculation
public
class
MOCalculation
extends QuantumCalculation
implements MOCalculationInterface
Method Summary |
void | addData10F(int nGaussians) |
void | addData5D(int nGaussians) |
void | addData6D(int nGaussians) |
void | addData7F(int nGaussians) |
void | addDataP(int nGaussians) |
void | addDataS(int nGaussians) |
void | addDataSP(int nGaussians) |
void | calcSP(float alpha, float as, float ax, float ay, float az) |
void | calculate(VolumeDataInterface volumeData, BitSet bsSelected, String calculationType, Point3f[] atomCoordAngstroms, int firstAtomOffset, Vector shells, float[][] gaussians, Hashtable aoOrdersDF, int[][] slaterInfo, float[][] slaterData, float[] moCoefficients) |
boolean | checkCalculationType() |
void | createGaussianCube() |
void | createSlaterCube() |
void | dumpInfo(int nGaussians, String info) |
void | dumpInfo(int nGaussians, int shell) |
void | processShell(int iShell) |
void | processSlater(int slaterIndex) |
void | setCE(float alpha, float as, float ax, float ay, float az) |
String calculationType
float[] CX
float[] CY
float[] CZ
float[] DXY
float[] DXZ
float[] DYZ
float[] EX
float[] EY
float[] EZ
int firstAtomOffset
int gaussianPtr
float[][] gaussians
int moCoeff
float[] moCoefficients
private static int MAX_GRID
private static final float ROOT3
Vector shells
float[][] slaterData
int[][] slaterInfo
public MOCalculation()
private void addData10F(int nGaussians)
private void addData5D(int nGaussians)
private void addData6D(int nGaussians)
private void addData7F(int nGaussians)
private void addDataP(int nGaussians)
private void addDataS(int nGaussians)
private void addDataSP(int nGaussians)
private void calcSP(float alpha, float as, float ax, float ay, float az)
public void calculate(
VolumeDataInterface volumeData, BitSet bsSelected, String calculationType, Point3f[] atomCoordAngstroms, int firstAtomOffset, Vector shells, float[][] gaussians, Hashtable aoOrdersDF, int[][] slaterInfo, float[][] slaterData, float[] moCoefficients)
private boolean checkCalculationType()
private void createGaussianCube()
private void createSlaterCube()
private void dumpInfo(int nGaussians, String info)
private void dumpInfo(int nGaussians, int shell)
private void processShell(int iShell)
private void processSlater(int slaterIndex)
private void setCE(float alpha, float as, float ax, float ay, float az)