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 TypeFieldDescriptionprivate String
double[]
private float[][]
private static final double
private double[]
private double[]
private double[]
(package private) int[]
(package private) DataAdder[]
private int[][]
private boolean
private double[]
private double[]
private double[]
double[]
double[]
double[]
int
float[][]
boolean
private int[]
private boolean
private int
private float[]
private int[]
private int
private float[]
private double
int
static final int
static final int
static final int
static final int
int
static final double
private static final String[][]
private javajs.util.Lst<int[]>
private SlaterData[]
(package private) double
(package private) boolean
private String
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 TypeMethodDescriptionprivate void
private void
private void
addDataP()
private void
addDataS()
private void
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
private boolean
void
private void
dumpInfo
(int shell) double
getContractionNormalization
(int el, int cpt) NWCHEM onlyprivate static final String[]
getShellOrder
(int i) void
initialize
(int nX, int nY, int nZ, javajs.util.T3[] points) void
process()
void
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
(Object nboType) boolean
setupCalculation
(Map<String, 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) 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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CUT
private static final double CUT- See Also:
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CX
private double[] CX -
CY
private double[] CY -
CZ
private double[] CZ -
DXY
private double[] DXY -
DXZ
private double[] DXZ -
DYZ
private double[] DYZ -
EX
public double[] EX -
EY
public double[] EY -
EZ
public double[] EZ -
calculationType
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shells
private javajs.util.Lst<int[]> shells -
gaussians
public float[][] gaussians -
slaters
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moCoefficients
private float[] moCoefficients -
moCoeff
private int moCoeff -
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 -
dfCoefMaps
private int[][] dfCoefMaps -
linearCombination
private float[] linearCombination -
coefs
private float[][] coefs -
moFactor
private double moFactor -
havePoints
public boolean havePoints -
testing
boolean testing -
highLEnabled
private int[] highLEnabled -
sum
double sum -
nGaussians
public int nGaussians -
doShowShellType
private boolean doShowShellType -
warned
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dataAdders
DataAdder[] dataAdders -
dataAdderOK
int[] dataAdderOK -
coeffs
public double[] coeffs -
map
private int[] map -
lastGaussianPtr
private int lastGaussianPtr -
shellOrder
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isSquaredLinear
private boolean isSquaredLinear
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Constructor Details
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MOCalculation
public MOCalculation()
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Method Details
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setupCalculation
public boolean setupCalculation(Map<String, 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) -
setNormalization
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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() -
processShell
private void processShell(int iShell) -
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) -
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) -
addDataS
private void addDataS() -
addDataP
private void addDataP() -
addDataSP
private void addDataSP() -
setCE
private void setCE(double alpha, double as, double ax, double ay, double az) -
setE
public void setE(double[] EX, double alpha) -
calcSP
private void calcSP(double alpha, double as, double ax, double ay, double az) -
addData6D
private void addData6D() -
addData5D
private void addData5D() -
processSlater
private boolean processSlater(int slaterIndex) -
dumpInfo
private void dumpInfo(int shell) -
getShellOrder
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calculateElectronDensity
public void calculateElectronDensity()
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