org.jmol.quantum

Class MOCalculation

public class MOCalculation extends QuantumCalculation implements MOCalculationInterface

Field Summary
StringcalculationType
float[]CX
float[]CY
float[]CZ
float[]DXY
float[]DXZ
float[]DYZ
float[]EX
float[]EY
float[]EZ
intfirstAtomOffset
intgaussianPtr
float[][]gaussians
intmoCoeff
float[]moCoefficients
static intMAX_GRID
static floatROOT3
Vectorshells
float[][]slaterData
int[][]slaterInfo
Constructor Summary
MOCalculation()
Method Summary
voidaddData10F(int nGaussians)
voidaddData5D(int nGaussians)
voidaddData6D(int nGaussians)
voidaddData7F(int nGaussians)
voidaddDataP(int nGaussians)
voidaddDataS(int nGaussians)
voidaddDataSP(int nGaussians)
voidcalcSP(float alpha, float as, float ax, float ay, float az)
voidcalculate(VolumeDataInterface volumeData, BitSet bsSelected, String calculationType, Point3f[] atomCoordAngstroms, int firstAtomOffset, Vector shells, float[][] gaussians, Hashtable aoOrdersDF, int[][] slaterInfo, float[][] slaterData, float[] moCoefficients)
booleancheckCalculationType()
voidcreateGaussianCube()
voidcreateSlaterCube()
voiddumpInfo(int nGaussians, String info)
voiddumpInfo(int nGaussians, int shell)
voidprocessShell(int iShell)
voidprocessSlater(int slaterIndex)
voidsetCE(float alpha, float as, float ax, float ay, float az)

Field Detail

calculationType

String calculationType

CX

float[] CX

CY

float[] CY

CZ

float[] CZ

DXY

float[] DXY

DXZ

float[] DXZ

DYZ

float[] DYZ

EX

float[] EX

EY

float[] EY

EZ

float[] EZ

firstAtomOffset

int firstAtomOffset

gaussianPtr

int gaussianPtr

gaussians

float[][] gaussians

moCoeff

int moCoeff

moCoefficients

float[] moCoefficients

MAX_GRID

private static int MAX_GRID

ROOT3

private static final float ROOT3

shells

Vector shells

slaterData

float[][] slaterData

slaterInfo

int[][] slaterInfo

Constructor Detail

MOCalculation

public MOCalculation()

Method Detail

addData10F

private void addData10F(int nGaussians)

addData5D

private void addData5D(int nGaussians)

addData6D

private void addData6D(int nGaussians)

addData7F

private void addData7F(int nGaussians)

addDataP

private void addDataP(int nGaussians)

addDataS

private void addDataS(int nGaussians)

addDataSP

private void addDataSP(int nGaussians)

calcSP

private void calcSP(float alpha, float as, float ax, float ay, float az)

calculate

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)

checkCalculationType

private boolean checkCalculationType()

createGaussianCube

private void createGaussianCube()

createSlaterCube

private void createSlaterCube()

dumpInfo

private void dumpInfo(int nGaussians, String info)

dumpInfo

private void dumpInfo(int nGaussians, int shell)

processShell

private void processShell(int iShell)

processSlater

private void processSlater(int slaterIndex)

setCE

private void setCE(float alpha, float as, float ax, float ay, float az)