public class MOCalculation extends QuantumCalculation
Modifier and Type | Field and 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 |
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
Constructor and Description |
---|
MOCalculation() |
Modifier and Type | Method and 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 adders
|
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) |
double |
getContractionNormalization(int el,
int cpt)
NWCHEM only
|
private 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) |
getIntegration, initialize0, initializeOnePoint, initializeOnePointQC, processPt, setMinMax, setupCoordinates, setXYZBohr
public static final double ROOT3
private static final double CUT
private double[] CX
private double[] CY
private double[] CZ
private double[] DXY
private double[] DXZ
private double[] DYZ
public double[] EX
public double[] EY
public double[] EZ
private java.lang.String calculationType
private javajs.util.Lst<int[]> shells
public float[][] gaussians
private SlaterData[] slaters
private float[] moCoefficients
private int moCoeff
public int gaussianPtr
public static final int NORM_NONE
public static final int NORM_STANDARD
public static final int NORM_NWCHEM
public static final int NORM_NBO
public int normType
private int[][] dfCoefMaps
private float[] linearCombination
private float[][] coefs
private double moFactor
public boolean havePoints
boolean testing
private int[] highLEnabled
double sum
public int nGaussians
private boolean doShowShellType
private java.lang.String warned
DataAdder[] dataAdders
int[] dataAdderOK
public double[] coeffs
private int[] map
private int lastGaussianPtr
private static final java.lang.String[][] shellOrder
private boolean isSquaredLinear
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)
private void setNormalization(java.lang.Object nboType)
public void initialize(int nX, int nY, int nZ, javajs.util.T3[] points)
initialize
in class QuantumCalculation
public void createCube()
createCube
in class QuantumCalculation
public void processPoints()
processPoints
in class QuantumCalculation
public void process()
process
in class QuantumCalculation
private boolean checkCalculationType()
private void processShell(int iShell)
private boolean addHighL(int basisType)
basisType
- private void addValuesSquared(float occupancy)
public double getContractionNormalization(int el, int cpt)
el
- 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)
public 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 boolean processSlater(int slaterIndex)
private void dumpInfo(int shell)
private static final java.lang.String[] getShellOrder(int i)
public void calculateElectronDensity()