Package org.jmol.quantum
Class MOCalculation
- java.lang.Object
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- org.jmol.quantum.QuantumCalculation
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- org.jmol.quantum.MOCalculation
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public class MOCalculation extends QuantumCalculation
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Field Summary
Fields Modifier and Type Field Description private java.lang.String
calculationType
double[]
coeffs
private float[][]
coefs
private static double
CUT
private double[]
CX
private double[]
CY
private double[]
CZ
(package private) int[]
dataAdderOK
(package private) DataAdder[]
dataAdders
private int[][]
dfCoefMaps
private boolean
doShowShellType
private double[]
DXY
private double[]
DXZ
private double[]
DYZ
double[]
EX
double[]
EY
double[]
EZ
int
gaussianPtr
float[][]
gaussians
boolean
havePoints
private int[]
highLEnabled
private boolean
isSquaredLinear
private int
lastGaussianPtr
private float[]
linearCombination
private int[]
map
private int
moCoeff
private float[]
moCoefficients
private double
moFactor
int
nGaussians
static int
NORM_NBO
static int
NORM_NONE
static int
NORM_NWCHEM
static int
NORM_STANDARD
int
normType
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
private java.lang.String
warned
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Fields inherited from class org.jmol.quantum.QuantumCalculation
atomIndex, bohr_per_angstrom, bsExcluded, countsXYZ, doDebug, firstAtomOffset, integration, nX, nY, nZ, originBohr, points, qmAtoms, rangeBohrOrAngstroms, stepBohr, thisAtom, unitFactor, volume, voxelData, voxelDataTemp, X, X2, xBohr, xMax, xMin, Y, Y2, yBohr, yMax, yMin, Z, Z2, zBohr, zMax, zMin
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Constructor Summary
Constructors Constructor Description MOCalculation()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description private void
addData5D()
private void
addData6D()
private void
addDataP()
private void
addDataS()
private void
addDataSP()
private boolean
addHighL(int basisType)
modular loading of high-L data addersprivate 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)
double
getContractionNormalization(int el, int cpt)
NWCHEM onlyprivate static java.lang.String[]
getShellOrder(int i)
void
initialize(int nX, int nY, int nZ, javajs.util.T3[] points)
void
process()
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)
void
setE(double[] EX, double alpha)
private void
setNormalization(java.lang.Object nboType)
boolean
setupCalculation(java.util.Map<java.lang.String,java.lang.Object> moData, boolean isSlaters, VolumeData volumeData, javajs.util.BS bsSelected, javajs.util.T3[] xyz, Atom[] atoms, int firstAtomOffset, int[][] dfCoefMaps, float[] moCoefficients, float[] linearCombination, boolean isSquaredLinear, float[][] coefs, javajs.util.T3[] points)
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Methods inherited from class org.jmol.quantum.QuantumCalculation
getIntegration, initialize0, initializeOnePoint, initializeOnePointQC, processPt, setMinMax, setupCoordinates, setXYZBohr
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Field Detail
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ROOT3
public static final double ROOT3
- See Also:
- Constant Field Values
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CUT
private static final double CUT
- See Also:
- Constant Field Values
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CX
private double[] CX
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CY
private double[] CY
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CZ
private double[] CZ
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DXY
private double[] DXY
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DXZ
private double[] DXZ
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DYZ
private double[] DYZ
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EX
public double[] EX
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EY
public double[] EY
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EZ
public double[] EZ
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calculationType
private java.lang.String calculationType
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shells
private javajs.util.Lst<int[]> shells
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gaussians
public float[][] gaussians
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slaters
private SlaterData[] slaters
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moCoefficients
private float[] moCoefficients
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moCoeff
private int moCoeff
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gaussianPtr
public int gaussianPtr
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NORM_NONE
public static final int NORM_NONE
- See Also:
- Constant Field Values
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NORM_STANDARD
public static final int NORM_STANDARD
- See Also:
- Constant Field Values
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NORM_NWCHEM
public static final int NORM_NWCHEM
- See Also:
- Constant Field Values
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NORM_NBO
public static final int NORM_NBO
- See Also:
- Constant Field Values
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normType
public int normType
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dfCoefMaps
private int[][] dfCoefMaps
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linearCombination
private float[] linearCombination
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coefs
private float[][] coefs
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moFactor
private double moFactor
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havePoints
public boolean havePoints
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testing
boolean testing
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highLEnabled
private int[] highLEnabled
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sum
double sum
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nGaussians
public int nGaussians
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doShowShellType
private boolean doShowShellType
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warned
private java.lang.String warned
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dataAdders
DataAdder[] dataAdders
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dataAdderOK
int[] dataAdderOK
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coeffs
public double[] coeffs
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map
private int[] map
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lastGaussianPtr
private int lastGaussianPtr
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shellOrder
private static final java.lang.String[][] shellOrder
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isSquaredLinear
private boolean isSquaredLinear
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Method Detail
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setupCalculation
public boolean setupCalculation(java.util.Map<java.lang.String,java.lang.Object> moData, boolean isSlaters, VolumeData volumeData, javajs.util.BS bsSelected, javajs.util.T3[] xyz, Atom[] atoms, int firstAtomOffset, int[][] dfCoefMaps, float[] moCoefficients, float[] linearCombination, boolean isSquaredLinear, float[][] coefs, javajs.util.T3[] points)
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setNormalization
private void setNormalization(java.lang.Object nboType)
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initialize
public void initialize(int nX, int nY, int nZ, javajs.util.T3[] points)
- Overrides:
initialize
in classQuantumCalculation
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createCube
public void createCube()
- Specified by:
createCube
in classQuantumCalculation
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processPoints
public void processPoints()
- Overrides:
processPoints
in classQuantumCalculation
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process
public void process()
- Specified by:
process
in classQuantumCalculation
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checkCalculationType
private boolean checkCalculationType()
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processShell
private void processShell(int iShell)
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addHighL
private boolean addHighL(int basisType)
modular loading of high-L data adders- Parameters:
basisType
-- Returns:
- true if implemented
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addValuesSquared
private void addValuesSquared(float occupancy)
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getContractionNormalization
public double getContractionNormalization(int el, int cpt)
NWCHEM only- Parameters:
el
-cpt
-- Returns:
- NWCHEM contraction normalization
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setCoeffs
private boolean setCoeffs(int type, boolean isProcess)
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addDataS
private void addDataS()
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addDataP
private void addDataP()
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addDataSP
private void addDataSP()
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setCE
private void setCE(double alpha, double as, double ax, double ay, double az)
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setE
public void setE(double[] EX, double alpha)
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calcSP
private void calcSP(double alpha, double as, double ax, double ay, double az)
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addData6D
private void addData6D()
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addData5D
private void addData5D()
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processSlater
private boolean processSlater(int slaterIndex)
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dumpInfo
private void dumpInfo(int shell)
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getShellOrder
private static final java.lang.String[] getShellOrder(int i)
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calculateElectronDensity
public void calculateElectronDensity()
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