Package org.jmol.quantum
Class MOCalculation
java.lang.Object
org.jmol.quantum.QuantumCalculation
org.jmol.quantum.MOCalculation
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Field Summary
FieldsModifier and TypeFieldDescriptiondouble[]
double[]
double[]
double[]
int
float[][]
boolean
int
static final int
static final int
static final int
static final int
int
static final double
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 -
Method Summary
Modifier and TypeMethodDescriptionvoid
void
double
getContractionNormalization
(int el, int cpt) NWCHEM onlyvoid
initialize
(int nX, int nY, int nZ, T3[] points) void
process()
void
void
setE
(double[] EX, double alpha) boolean
setupCalculation
(Map<String, Object> moData, boolean isSlaters, VolumeData volumeData, BS bsSelected, T3[] xyz, Atom[] atoms, int firstAtomOffset, int[][] dfCoefMaps, float[] moCoefficients, float[] linearCombination, boolean isSquaredLinear, float[][] coefs, T3[] points) Methods inherited from class org.jmol.quantum.QuantumCalculation
getIntegration, initialize0, initializeOnePoint, initializeOnePointQC, processPt, setMinMax, setupCoordinates, setXYZBohr
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Field Details
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ROOT3
public static final double ROOT3- See Also:
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EX
public double[] EX -
EY
public double[] EY -
EZ
public double[] EZ -
gaussians
public float[][] gaussians -
gaussianPtr
public int gaussianPtr -
NORM_NONE
public static final int NORM_NONE- See Also:
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NORM_STANDARD
public static final int NORM_STANDARD- See Also:
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NORM_NWCHEM
public static final int NORM_NWCHEM- See Also:
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NORM_NBO
public static final int NORM_NBO- See Also:
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normType
public int normType -
havePoints
public boolean havePoints -
nGaussians
public int nGaussians -
coeffs
public double[] coeffs
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Constructor Details
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MOCalculation
public MOCalculation()
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Method Details
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setupCalculation
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initialize
- 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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getContractionNormalization
public double getContractionNormalization(int el, int cpt) NWCHEM only- Parameters:
el
-cpt
-- Returns:
- NWCHEM contraction normalization
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setE
public void setE(double[] EX, double alpha) -
calculateElectronDensity
public void calculateElectronDensity()
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