public class MOCalculation extends QuantumCalculation implements MOCalculationInterface
Modifier and Type | Field and Description |
---|---|
private double |
c |
private java.lang.String |
calculationType |
private double[] |
coeffs |
private float[][] |
coefs |
private static double |
CUT |
private double[] |
CX |
private double[] |
CY |
private double[] |
CZ |
private int[][] |
dfCoefMaps |
private boolean |
doNormalize |
private boolean |
doShowShellType |
private double[] |
DXY |
private double[] |
DXZ |
private double[] |
DYZ |
private double[] |
EX |
private double[] |
EY |
private double[] |
EZ |
private int |
gaussianPtr |
private float[][] |
gaussians |
private boolean |
havePoints |
(package private) float |
integration |
private boolean |
isSquaredLinear |
private float[] |
linearCombination |
private int[] |
map |
private int |
moCoeff |
private float[] |
moCoefficients |
private double |
moFactor |
private int |
nGaussians |
private boolean |
nwChemMode |
private static double |
ROOT3 |
private static java.lang.String[][] |
shellOrder |
private javajs.util.Lst<int[]> |
shells |
private SlaterData[] |
slaters |
(package private) double |
sum |
(package private) boolean |
testing |
atomIndex, bohr_per_angstrom, bsExcluded, countsXYZ, doDebug, firstAtomOffset, nX, nY, nZ, originBohr, points, qmAtoms, rangeBohrOrAngstroms, stepBohr, thisAtom, unitFactor, vd, volume, voxelData, voxelDataTemp, X, X2, xBohr, xMax, xMin, Y, Y2, yBohr, yMax, yMin, Z, Z2, zBohr, zMax, zMin
Constructor and Description |
---|
MOCalculation() |
Modifier and Type | Method and Description |
---|---|
private void |
addData10F() |
private void |
addData5D() |
private void |
addData6D() |
private void |
addData7F() |
private void |
addDataP() |
private void |
addDataS() |
private void |
addDataSP() |
private void |
addValuesSquared(float occupancy) |
private void |
calcSP(double alpha,
double as,
double ax,
double ay,
double az) |
void |
calculateElectronDensity() |
private boolean |
checkCalculationType() |
void |
createCube() |
private void |
dumpInfo(int shell) |
private double |
getContractionNormalization(int el,
int cpt) |
private static java.lang.String[] |
getShellOrder(int i) |
protected void |
initialize(int nX,
int nY,
int nZ,
javajs.util.T3[] points) |
private double |
normalizeShell(int iShell) |
protected void |
process() |
protected void |
processPoints() |
private void |
processShell(int iShell) |
private boolean |
processSlater(int slaterIndex) |
private void |
setCE(double alpha,
double as,
double ax,
double ay,
double az) |
private boolean |
setCoeffs(int type,
boolean isProcess) |
private void |
setE(double[] EX,
double alpha) |
boolean |
setupCalculation(VolumeDataInterface volumeData,
BS bsSelected,
BS bsExclude,
BS[] bsMolecules,
java.lang.String calculationType,
javajs.util.T3[] atomCoordAngstroms,
int firstAtomOffset,
javajs.util.Lst<int[]> shells,
float[][] gaussians,
int[][] dfCoefMaps,
java.lang.Object slaters,
float[] moCoefficients,
float[] linearCombination,
boolean isSquaredLinear,
float[][] coefs,
float[] partialCharges,
boolean doNormalize,
javajs.util.T3[] points,
float[] parameters,
int testFlags) |
initialize0, initializeOnePoint, initializeOnePointQC, processPt, setMinMax, setupCoordinates, setXYZBohr
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
processPt
private static final double CUT
private double[] CX
private double[] CY
private double[] CZ
private double[] DXY
private double[] DXZ
private double[] DYZ
private double[] EX
private double[] EY
private double[] EZ
private java.lang.String calculationType
private javajs.util.Lst<int[]> shells
private float[][] gaussians
private SlaterData[] slaters
private float[] moCoefficients
private int moCoeff
private int gaussianPtr
private boolean doNormalize
private boolean nwChemMode
private int[][] dfCoefMaps
private float[] linearCombination
private float[][] coefs
private double moFactor
private boolean havePoints
boolean testing
double sum
private double c
private int nGaussians
private boolean doShowShellType
private final double[] coeffs
private int[] map
private static final double ROOT3
private static final java.lang.String[][] shellOrder
float integration
private boolean isSquaredLinear
public boolean setupCalculation(VolumeDataInterface volumeData, BS bsSelected, BS bsExclude, BS[] bsMolecules, java.lang.String calculationType, javajs.util.T3[] atomCoordAngstroms, int firstAtomOffset, javajs.util.Lst<int[]> shells, float[][] gaussians, int[][] dfCoefMaps, java.lang.Object slaters, float[] moCoefficients, float[] linearCombination, boolean isSquaredLinear, float[][] coefs, float[] partialCharges, boolean doNormalize, javajs.util.T3[] points, float[] parameters, int testFlags)
setupCalculation
in interface MOCalculationInterface
protected void initialize(int nX, int nY, int nZ, javajs.util.T3[] points)
initialize
in class QuantumCalculation
public void createCube()
createCube
in interface MOCalculationInterface
protected void processPoints()
processPoints
in class QuantumCalculation
protected void process()
process
in class QuantumCalculation
private boolean checkCalculationType()
private double normalizeShell(int iShell)
private void processShell(int iShell)
private void addValuesSquared(float occupancy)
private double getContractionNormalization(int el, int cpt)
private boolean setCoeffs(int type, boolean isProcess)
private void addDataS()
private void addDataP()
private void addDataSP()
private void setCE(double alpha, double as, double ax, double ay, double az)
private void setE(double[] EX, double alpha)
private void calcSP(double alpha, double as, double ax, double ay, double az)
private void addData6D()
private void addData5D()
private void addData10F()
private void addData7F()
private boolean processSlater(int slaterIndex)
private void dumpInfo(int shell)
private static final java.lang.String[] getShellOrder(int i)
public void calculateElectronDensity()