public class MOCalculation extends QuantumCalculation implements MOCalculationInterface
QuantumCalculation.QMAtom
Modifier and Type | Field and Description |
---|---|
(package private) boolean |
as5D |
private java.lang.String |
calculationType |
private static double |
CUT |
private float[] |
CX |
private float[] |
CY |
private float[] |
CZ |
private int[][] |
dfCoefMaps |
private boolean |
doNormalize |
private float[] |
DXY |
private float[] |
DXZ |
private float[] |
DYZ |
private float[] |
EX |
private float[] |
EY |
private float[] |
EZ |
private int |
firstAtomOffset |
private int |
gaussianPtr |
private float[][] |
gaussians |
private boolean |
isElectronDensity |
private int |
moCoeff |
private float[] |
moCoefficients |
private int |
nGaussians |
private float |
occupancy |
private static float |
ROOT3 |
private java.util.List |
shells |
private SlaterData[] |
slaters |
protected float[][][] |
voxelDataTemp |
Constructor and Description |
---|
MOCalculation() |
Modifier and Type | Method and Description |
---|---|
private void |
addData(int basisType) |
private void |
addData10F() |
private void |
addData5D() |
private void |
addData6D() |
private void |
addData7F() |
private void |
addDataP() |
private void |
addDataS() |
private void |
addDataSP() |
private void |
calcSP(float alpha,
float as,
float ax,
float ay,
float az) |
void |
calculate(VolumeDataInterface volumeData,
java.util.BitSet bsSelected,
java.lang.String calculationType,
javax.vecmath.Point3f[] atomCoordAngstroms,
int firstAtomOffset,
java.util.List shells,
float[][] gaussians,
int[][] dfCoefMaps,
java.lang.Object slaters,
float[] moCoefficients,
float[] nuclearCharges,
boolean doNormalize) |
void |
calculateElectronDensity(float[] nuclearCharges) |
private void |
check5D()
Idea here is that we skip all the atoms, just increment moCoeff,
and compare the number of coefficients run through to the
size of the moCoefficients array.
|
private boolean |
checkCalculationType() |
private void |
createGaussianCube() |
private void |
createSlaterCube() |
private void |
dumpInfo(int shell,
int[] map) |
private void |
dumpInfo(java.lang.String info) |
protected void |
initialize(int nX,
int nY,
int nZ) |
private void |
processShell(int iShell) |
private boolean |
processSlater(int slaterIndex) |
private void |
setCE(float[] CX,
float[] EX,
float alpha,
float as,
float ax,
float ay,
float az) |
private void |
setE(float[] EX,
float alpha) |
private void |
setTemp() |
setupCoordinates
private static final double CUT
private float[] CX
private float[] CY
private float[] CZ
private float[] DXY
private float[] DXZ
private float[] DYZ
private float[] EX
private float[] EY
private float[] EZ
private java.lang.String calculationType
private java.util.List shells
private float[][] gaussians
private SlaterData[] slaters
private float[] moCoefficients
private int moCoeff
private int gaussianPtr
private int firstAtomOffset
private boolean isElectronDensity
private float occupancy
private boolean doNormalize
private int[][] dfCoefMaps
protected float[][][] voxelDataTemp
boolean as5D
private int nGaussians
private static final float ROOT3
public void calculate(VolumeDataInterface volumeData, java.util.BitSet bsSelected, java.lang.String calculationType, javax.vecmath.Point3f[] atomCoordAngstroms, int firstAtomOffset, java.util.List shells, float[][] gaussians, int[][] dfCoefMaps, java.lang.Object slaters, float[] moCoefficients, float[] nuclearCharges, boolean doNormalize)
calculate
in interface MOCalculationInterface
protected void initialize(int nX, int nY, int nZ)
initialize
in class QuantumCalculation
public void calculateElectronDensity(float[] nuclearCharges)
calculateElectronDensity
in interface MOCalculationInterface
private void createSlaterCube()
private void createGaussianCube()
private void check5D()
private boolean checkCalculationType()
private void processShell(int iShell)
private void addData(int basisType)
private void setTemp()
private void addDataS()
private void addDataP()
private void addDataSP()
private void setCE(float[] CX, float[] EX, float alpha, float as, float ax, float ay, float az)
private void setE(float[] EX, float alpha)
private void calcSP(float alpha, float as, float ax, float ay, float az)
private void addData6D()
private void addData5D()
private void addData10F()
private void addData7F()
private boolean processSlater(int slaterIndex)
private void dumpInfo(java.lang.String info)
private void dumpInfo(int shell, int[] map)