Clazz.declarePackage("J.quantum");
Clazz.load(["J.quantum.QuantumCalculation"], "J.quantum.MOCalculation", ["javajs.api.Interface", "J.quantum.QS", "JU.Logger"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.CX = null;
this.CY = null;
this.CZ = null;
this.DXY = null;
this.DXZ = null;
this.DYZ = null;
this.EX = null;
this.EY = null;
this.EZ = null;
this.calculationType = null;
this.shells = null;
this.gaussians = null;
this.slaters = null;
this.moCoefficients = null;
this.moCoeff = 0;
this.gaussianPtr = 0;
this.normType = 0;
this.dfCoefMaps = null;
this.linearCombination = null;
this.coefs = null;
this.moFactor = 1;
this.havePoints = false;
this.testing = true;
this.highLEnabled = null;
this.sum = -1;
this.nGaussians = 0;
this.doShowShellType = false;
this.warned = null;
this.dataAdders = null;
this.dataAdderOK = null;
this.coeffs = null;
this.map = null;
this.lastGaussianPtr = -1;
this.isSquaredLinear = false;
Clazz.instantialize(this, arguments);}, J.quantum, "MOCalculation", J.quantum.QuantumCalculation);
Clazz.prepareFields (c$, function(){
this.dataAdders =  new Array(20);
this.dataAdderOK =  Clazz.newIntArray (20, 0);
});
Clazz.makeConstructor(c$, 
function(){
Clazz.superConstructor (this, J.quantum.MOCalculation, []);
});
Clazz.defineMethod(c$, "setupCalculation", 
function(moData, isSlaters, volumeData, bsSelected, xyz, atoms, firstAtomOffset, dfCoefMaps, moCoefficients, linearCombination, isSquaredLinear, coefs, points){
var calculationType = moData.get("calculationType");
var shells = moData.get("shells");
var gaussians = moData.get("gaussians");
var slaters = moData.get("slaters");
this.highLEnabled = moData.get("highLEnabled");
this.havePoints = (points != null);
this.calculationType = calculationType;
this.firstAtomOffset = firstAtomOffset;
this.shells = shells;
this.gaussians = gaussians;
this.dfCoefMaps = (dfCoefMaps == null ? J.quantum.QS.getNewDfCoefMap() : dfCoefMaps);
this.coeffs =  Clazz.newDoubleArray (this.dfCoefMaps[this.dfCoefMaps.length - 1].length, 0);
this.slaters = slaters;
this.moCoefficients = moCoefficients;
this.linearCombination = linearCombination;
this.isSquaredLinear = isSquaredLinear;
this.coefs = coefs;
var doNormalize = (isSlaters || moData.get("isNormalized") !== Boolean.TRUE);
if (doNormalize) this.setNormalization(moData.get("nboType"));
this.countsXYZ = volumeData.getVoxelCounts();
this.initialize(this.countsXYZ[0], this.countsXYZ[1], this.countsXYZ[2], points);
this.voxelData = volumeData.getVoxelData();
this.voxelDataTemp = (isSquaredLinear ?  Clazz.newFloatArray (this.nX, this.nY, this.nZ, 0) : this.voxelData);
this.setupCoordinates(volumeData.getOriginFloat(), volumeData.getVolumetricVectorLengths(), bsSelected, xyz, atoms, points, false);
this.doDebug = (JU.Logger.debugging);
return !bsSelected.isEmpty() && (slaters != null || this.checkCalculationType());
}, "java.util.Map,~B,J.jvxl.data.VolumeData,JU.BS,~A,~A,~N,~A,~A,~A,~B,~A,~A");
Clazz.defineMethod(c$, "setNormalization", 
function(nboType){
var type = "standard";
this.normType = 1;
if (nboType != null) {
this.normType = 3;
type = "NBO-AO";
} else if (this.calculationType != null) {
if (this.calculationType.indexOf("NWCHEM") >= 0) {
this.normType = 2;
type = "NWCHEM";
JU.Logger.info("Normalization of contractions (NWCHEM)");
}}}, "~O");
Clazz.overrideMethod(c$, "initialize", 
function(nX, nY, nZ, points){
this.initialize0(nX, nY, nZ, points);
this.CX =  Clazz.newDoubleArray (this.nX, 0);
this.CY =  Clazz.newDoubleArray (this.nY, 0);
this.CZ =  Clazz.newDoubleArray (this.nZ, 0);
this.DXY =  Clazz.newDoubleArray (this.nX, 0);
this.DXZ =  Clazz.newDoubleArray (this.nX, 0);
this.DYZ =  Clazz.newDoubleArray (this.nY, 0);
this.EX =  Clazz.newDoubleArray (this.nX, 0);
this.EY =  Clazz.newDoubleArray (this.nY, 0);
this.EZ =  Clazz.newDoubleArray (this.nZ, 0);
}, "~N,~N,~N,~A");
Clazz.overrideMethod(c$, "createCube", 
function(){
this.setXYZBohr(this.points);
this.processPoints();
if (!this.isSquaredLinear && (this.doDebug || this.testing)) this.calculateElectronDensity();
});
Clazz.overrideMethod(c$, "processPoints", 
function(){
if (this.linearCombination == null) {
this.process();
} else {
if (this.sum < 0) {
this.sum = 0;
for (var i = 0; i < this.linearCombination.length; i += 2) this.sum += this.linearCombination[i] * this.linearCombination[i];

this.sum = Math.sqrt(this.sum);
}if (this.sum == 0) return;
for (var i = 0; i < this.linearCombination.length; i += 2) {
this.moFactor = this.linearCombination[i] / this.sum;
if (this.moFactor == 0) continue;
this.moCoefficients = this.coefs[Clazz.floatToInt(this.linearCombination[i + 1]) - 1];
this.process();
if (this.isSquaredLinear) this.addValuesSquared(1);
}
}});
Clazz.overrideMethod(c$, "process", 
function(){
this.atomIndex = this.firstAtomOffset - 1;
this.moCoeff = 0;
if (this.slaters == null) {
var nShells = this.shells.size();
for (var i = 0; i < nShells; i++) this.processShell(i);

return;
}for (var i = 0; i < this.slaters.length; i++) {
if (!this.processSlater(i)) break;
}
});
Clazz.defineMethod(c$, "checkCalculationType", 
function(){
if (this.calculationType == null) {
JU.Logger.warn("calculation type not identified -- continuing");
return true;
}if (this.calculationType.indexOf("+") >= 0 || this.calculationType.indexOf("*") >= 0) {
JU.Logger.warn("polarization/diffuse wavefunctions have not been tested fully: " + this.calculationType + " -- continuing");
}if (this.calculationType.indexOf("?") >= 0) {
JU.Logger.warn("unknown calculation type may not render correctly -- continuing");
} else if (this.points == null) {
JU.Logger.info("calculation type: " + this.calculationType + " OK.");
}return true;
});
Clazz.defineMethod(c$, "processShell", 
function(iShell){
var lastAtom = this.atomIndex;
var shell = this.shells.get(iShell);
this.atomIndex = shell[0] - 1 + this.firstAtomOffset;
var basisType = shell[1];
this.gaussianPtr = shell[2] - 1;
this.nGaussians = shell[3];
this.doShowShellType = this.doDebug;
if (this.atomIndex != lastAtom && (this.thisAtom = this.qmAtoms[this.atomIndex]) != null) this.thisAtom.setXYZ(this, true);
if (!this.allowType(basisType) || !this.setCoeffs(shell[1], true)) return;
if (this.havePoints) this.setMinMax(-1);
switch (basisType) {
case 0:
this.addDataS();
break;
case 1:
this.addDataP();
break;
case 2:
this.addDataSP();
break;
case 3:
this.addData5D();
break;
case 4:
this.addData6D();
break;
default:
if (this.addHighL(basisType)) return;
if (this.warned == null) this.warned = "";
var key = "=" + (this.atomIndex + 1) + ": " + J.quantum.QS.getQuantumShellTag(basisType);
if (this.warned.indexOf(key) < 0) {
this.warned += key;
JU.Logger.warn(" Unsupported basis type for atomno" + key);
}break;
}
}, "~N");
Clazz.defineMethod(c$, "addHighL", 
function(basisType){
if (!this.allowType(basisType)) return false;
var adder = this.dataAdders[basisType];
switch (this.dataAdderOK[basisType]) {
case 0:
this.dataAdders[basisType] = adder = (javajs.api.Interface.getInterface("J.quantum.mo.DataAdder" + J.quantum.QS.getQuantumShellTag(basisType)));
this.dataAdderOK[basisType] = (adder == null ? -1 : 1);
if (adder != null) break;
case -1:
return false;
}
if (adder.addData(this, this.havePoints)) return true;
this.dataAdders[basisType] = null;
this.dataAdderOK[basisType] = -1;
return false;
}, "~N");
Clazz.defineMethod(c$, "allowType", 
function(basisType){
return (basisType < 7 || this.highLEnabled[basisType] != 0);
}, "~N");
Clazz.defineMethod(c$, "addValuesSquared", 
function(occupancy){
for (var ix = this.nX; --ix >= 0; ) {
for (var iy = this.nY; --iy >= 0; ) {
for (var iz = this.nZ; --iz >= 0; ) {
var value = this.voxelDataTemp[ix][iy][iz];
if (value == 0) continue;
this.voxelData[ix][iy][iz] += value * value * occupancy;
this.voxelDataTemp[ix][iy][iz] = 0;
}
}
}
}, "~N");
Clazz.defineMethod(c$, "getContractionNormalization", 
function(el, cpt){
var sum;
var df = (el == 3 ? 15 : el == 2 ? 3 : 1);
var f = df * Math.pow(3.141592653589793, 1.5) / Math.pow(2, el);
var p = 0.75 + el / 2.0;
if (this.nGaussians == 1) {
sum = Math.pow(2, -2 * p) * Math.pow(this.gaussians[this.gaussianPtr][cpt], 2);
} else {
sum = 0;
for (var ig1 = 0; ig1 < this.nGaussians; ig1++) {
var alpha1 = this.gaussians[this.gaussianPtr + ig1][0];
var c1 = this.gaussians[this.gaussianPtr + ig1][cpt];
var f1 = Math.pow(alpha1, p);
for (var ig2 = 0; ig2 < this.nGaussians; ig2++) {
var alpha2 = this.gaussians[this.gaussianPtr + ig2][0];
var c2 = this.gaussians[this.gaussianPtr + ig2][cpt];
var f2 = Math.pow(alpha2, p);
sum += c1 * f1 * c2 * f2 / Math.pow(alpha1 + alpha2, 2 * p);
}
}
}sum = 1 / Math.sqrt(f * sum);
if (JU.Logger.debuggingHigh) JU.Logger.debug("\t\t\tnormalization for l=" + el + " nGaussians=" + this.nGaussians + " is " + sum);
return sum;
}, "~N,~N");
Clazz.defineMethod(c$, "setCoeffs", 
function(type, isProcess){
var isOK = false;
this.map = this.dfCoefMaps[type];
if (isProcess && this.thisAtom == null) {
this.moCoeff += this.map.length;
return false;
}for (var i = 0; i < this.map.length; i++) isOK = new Boolean (isOK | ((this.coeffs[i] = this.moCoefficients[this.map[i] + this.moCoeff++]) != 0)).valueOf();

isOK = new Boolean (isOK & (this.coeffs[0] != -2147483648)).valueOf();
if (isOK && this.doDebug && isProcess) this.dumpInfo(type);
return isOK;
}, "~N,~B");
Clazz.defineMethod(c$, "addDataS", 
function(){
var norm;
var c1;
var normalizeAlpha = false;
switch (this.normType) {
case 0:
case 3:
default:
norm = 1;
break;
case 1:
norm = 0.712705470;
normalizeAlpha = true;
break;
case 2:
norm = this.getContractionNormalization(0, 1);
normalizeAlpha = true;
break;
}
var m1 = this.coeffs[0];
for (var ig = 0; ig < this.nGaussians; ig++) {
var alpha = this.gaussians[this.gaussianPtr + ig][0];
c1 = this.gaussians[this.gaussianPtr + ig][1];
var a = norm * m1 * c1 * this.moFactor;
if (normalizeAlpha) a *= Math.pow(alpha, 0.75);
for (var i = this.xMax; --i >= this.xMin; ) {
this.EX[i] = a * Math.exp(-this.X2[i] * alpha);
}
for (var i = this.yMax; --i >= this.yMin; ) {
this.EY[i] = Math.exp(-this.Y2[i] * alpha);
}
for (var i = this.zMax; --i >= this.zMin; ) {
this.EZ[i] = Math.exp(-this.Z2[i] * alpha);
}
for (var ix = this.xMax; --ix >= this.xMin; ) {
var eX = this.EX[ix];
if (this.havePoints) this.setMinMax(ix);
for (var iy = this.yMax; --iy >= this.yMin; ) {
var eXY = eX * this.EY[iy];
var vd = this.voxelDataTemp[ix][(this.havePoints ? 0 : iy)];
for (var iz = this.zMax; --iz >= this.zMin; ) vd[(this.havePoints ? 0 : iz)] += eXY * this.EZ[iz];

}
}
}
});
Clazz.defineMethod(c$, "addDataP", 
function(){
var mx = this.coeffs[0];
var my = this.coeffs[1];
var mz = this.coeffs[2];
var norm;
var normalizeAlpha = false;
switch (this.normType) {
case 0:
case 3:
default:
norm = 1;
break;
case 1:
norm = 1.42541094;
normalizeAlpha = true;
break;
case 2:
norm = this.getContractionNormalization(1, 1);
normalizeAlpha = true;
break;
}
for (var ig = 0; ig < this.nGaussians; ig++) {
var alpha = this.gaussians[this.gaussianPtr + ig][0];
var c1 = this.gaussians[this.gaussianPtr + ig][1];
var a = c1;
if (normalizeAlpha) a *= Math.pow(alpha, 1.25) * norm;
this.calcSP(alpha, 0, a * mx, a * my, a * mz);
}
});
Clazz.defineMethod(c$, "addDataSP", 
function(){
var isP = (this.map.length == 3);
var pPt = (isP ? 0 : 1);
var ms = (isP ? 0 : this.coeffs[0]);
var mx = this.coeffs[pPt++];
var my = this.coeffs[pPt++];
var mz = this.coeffs[pPt++];
var norm1;
var norm2;
var doNormalize = false;
switch (this.normType) {
case 0:
case 3:
default:
norm1 = norm2 = 1;
break;
case 1:
norm1 = 0.712705470;
norm2 = 1.42541094;
doNormalize = true;
break;
case 2:
norm1 = this.getContractionNormalization(0, 1);
norm2 = this.getContractionNormalization(1, 2);
doNormalize = true;
break;
}
var a1;
var a2;
var c1;
var c2;
var alpha;
for (var ig = 0; ig < this.nGaussians; ig++) {
alpha = this.gaussians[this.gaussianPtr + ig][0];
c1 = this.gaussians[this.gaussianPtr + ig][1];
c2 = this.gaussians[this.gaussianPtr + ig][2];
a1 = c1;
a2 = c2;
if (doNormalize) {
a1 *= Math.pow(alpha, 0.75) * norm1;
a2 *= Math.pow(alpha, 1.25) * norm2;
}this.calcSP(alpha, a1 * ms, a2 * mx, a2 * my, a2 * mz);
}
});
Clazz.defineMethod(c$, "setCE", 
function(alpha, as, ax, ay, az){
for (var i = this.xMax; --i >= this.xMin; ) {
this.CX[i] = as + ax * this.X[i];
this.EX[i] = Math.exp(-this.X2[i] * alpha) * this.moFactor;
}
for (var i = this.yMax; --i >= this.yMin; ) {
this.CY[i] = ay * this.Y[i];
this.EY[i] = Math.exp(-this.Y2[i] * alpha);
}
for (var i = this.zMax; --i >= this.zMin; ) {
this.CZ[i] = az * this.Z[i];
this.EZ[i] = Math.exp(-this.Z2[i] * alpha);
}
}, "~N,~N,~N,~N,~N");
Clazz.defineMethod(c$, "setE", 
function(EX, alpha){
for (var i = this.xMax; --i >= this.xMin; ) EX[i] = Math.exp(-this.X2[i] * alpha) * this.moFactor;

for (var i = this.yMax; --i >= this.yMin; ) this.EY[i] = Math.exp(-this.Y2[i] * alpha);

for (var i = this.zMax; --i >= this.zMin; ) this.EZ[i] = Math.exp(-this.Z2[i] * alpha);

}, "~A,~N");
Clazz.defineMethod(c$, "calcSP", 
function(alpha, as, ax, ay, az){
this.setCE(alpha, as, ax, ay, az);
for (var ix = this.xMax; --ix >= this.xMin; ) {
var eX = this.EX[ix];
var cX = this.CX[ix];
if (this.havePoints) this.setMinMax(ix);
for (var iy = this.yMax; --iy >= this.yMin; ) {
var eXY = eX * this.EY[iy];
var cXY = cX + this.CY[iy];
var vd = this.voxelDataTemp[ix][(this.havePoints ? 0 : iy)];
for (var iz = this.zMax; --iz >= this.zMin; ) {
vd[(this.havePoints ? 0 : iz)] += (cXY + this.CZ[iz]) * eXY * this.EZ[iz];
}
}
}
}, "~N,~N,~N,~N,~N");
Clazz.defineMethod(c$, "addData6D", 
function(){
var mxx = this.coeffs[0];
var myy = this.coeffs[1];
var mzz = this.coeffs[2];
var mxy = this.coeffs[3];
var mxz = this.coeffs[4];
var myz = this.coeffs[5];
var norm1;
var norm2;
var normalizeAlpha = false;
switch (this.normType) {
case 0:
default:
norm1 = 1;
norm2 = 0.5773502795520422;
break;
case 1:
norm1 = 2.8508219178923;
norm2 = norm1 / 1.7320507764816284;
normalizeAlpha = true;
break;
case 2:
norm1 = norm2 = this.getContractionNormalization(2, 1);
normalizeAlpha = true;
break;
case 3:
norm1 = 1.7320507764816284;
norm2 = 1;
}
for (var ig = 0; ig < this.nGaussians; ig++) {
var alpha = this.gaussians[this.gaussianPtr + ig][0];
var c1 = this.gaussians[this.gaussianPtr + ig][1];
var a = c1;
if (normalizeAlpha) a *= Math.pow(alpha, 1.75);
var axy = a * norm1 * mxy;
var axz = a * norm1 * mxz;
var ayz = a * norm1 * myz;
var axx = a * norm2 * mxx;
var ayy = a * norm2 * myy;
var azz = a * norm2 * mzz;
this.setCE(alpha, 0, axx, ayy, azz);
for (var i = this.xMax; --i >= this.xMin; ) {
this.DXY[i] = axy * this.X[i];
this.DXZ[i] = axz * this.X[i];
}
for (var i = this.yMax; --i >= this.yMin; ) {
this.DYZ[i] = ayz * this.Y[i];
}
for (var ix = this.xMax; --ix >= this.xMin; ) {
var axx_x2 = this.CX[ix] * this.X[ix];
var axy_x = this.DXY[ix];
var axz_x = this.DXZ[ix];
var eX = this.EX[ix];
if (this.havePoints) this.setMinMax(ix);
for (var iy = this.yMax; --iy >= this.yMin; ) {
var axx_x2__ayy_y2__axy_xy = axx_x2 + (this.CY[iy] + axy_x) * this.Y[iy];
var axz_x__ayz_y = axz_x + this.DYZ[iy];
var eXY = eX * this.EY[iy];
var vd = this.voxelDataTemp[ix][(this.havePoints ? 0 : iy)];
for (var iz = this.zMax; --iz >= this.zMin; ) {
vd[(this.havePoints ? 0 : iz)] += (axx_x2__ayy_y2__axy_xy + (this.CZ[iz] + axz_x__ayz_y) * this.Z[iz]) * eXY * this.EZ[iz];
}
}
}
}
});
Clazz.defineMethod(c$, "addData5D", 
function(){
var alpha;
var c1;
var a;
var x;
var y;
var z;
var cxx;
var cyy;
var czz;
var cxy;
var cxz;
var cyz;
var ad0;
var ad1p;
var ad1n;
var ad2p;
var ad2n;
var norm1;
var norm2;
var norm3;
var norm4;
var norm5;
var normalizeAlpha = false;
switch (this.normType) {
case 0:
default:
norm1 = norm2 = norm3 = norm4 = norm5 = 1;
break;
case 3:
norm2 = norm4 = 1;
norm1 = 3.464101552963257;
norm3 = 1.7320507764816284;
norm5 = 2;
break;
case 1:
norm1 = Math.pow(66.05114251919257, 0.25);
norm2 = norm1 / 1.7320507764816284;
norm3 = 0.8660253882408142;
norm4 = norm5 = 1;
normalizeAlpha = true;
break;
case 2:
norm2 = this.getContractionNormalization(2, 1);
norm1 = norm2 * 1.7320507764816284;
norm3 = 0.8660253882408142;
norm4 = -1;
norm5 = 1;
normalizeAlpha = true;
break;
}
var m0 = this.coeffs[0];
var m1p = this.coeffs[1];
var m1n = this.coeffs[2];
var m2p = this.coeffs[3];
var m2n = this.coeffs[4];
for (var ig = 0; ig < this.nGaussians; ig++) {
alpha = this.gaussians[this.gaussianPtr + ig][0];
c1 = this.gaussians[this.gaussianPtr + ig][1];
a = c1;
if (normalizeAlpha) a *= Math.pow(alpha, 1.75);
ad0 = a * m0;
ad1p = norm4 * a * m1p;
ad1n = a * m1n;
ad2p = a * m2p;
ad2n = a * m2n;
this.setE(this.EX, alpha);
for (var ix = this.xMax; --ix >= this.xMin; ) {
x = this.X[ix];
var eX = this.EX[ix];
cxx = norm2 * x * x;
if (this.havePoints) this.setMinMax(ix);
for (var iy = this.yMax; --iy >= this.yMin; ) {
y = this.Y[iy];
var eXY = eX * this.EY[iy];
cyy = norm2 * y * y;
cxy = norm1 * x * y;
var vd = this.voxelDataTemp[ix][(this.havePoints ? 0 : iy)];
for (var iz = this.zMax; --iz >= this.zMin; ) {
z = this.Z[iz];
czz = norm2 * z * z;
cxz = norm1 * x * z;
cyz = norm1 * y * z;
vd[(this.havePoints ? 0 : iz)] += (ad0 * norm5 * (czz - 0.5 * (cxx + cyy)) + ad1p * cxz + ad1n * cyz + ad2p * norm3 * (cxx - cyy) + ad2n * cxy) * eXY * this.EZ[iz];
}
}
}
}
});
Clazz.defineMethod(c$, "processSlater", 
function(slaterIndex){
var lastAtom = this.atomIndex;
var slater = this.slaters[slaterIndex];
this.atomIndex = slater.atomNo - 1;
var minuszeta = -slater.zeta;
if ((this.thisAtom = this.qmAtoms[this.atomIndex]) == null) {
if (minuszeta <= 0) this.moCoeff++;
return true;
}if (minuszeta > 0) {
minuszeta = -minuszeta;
this.moCoeff--;
}if (this.moCoeff >= this.moCoefficients.length) return false;
var coef = slater.coef * this.moCoefficients[this.moCoeff++];
if (coef == 0) {
this.atomIndex = -1;
return true;
}coef *= this.moFactor;
if (this.atomIndex != lastAtom) this.thisAtom.setXYZ(this, true);
var a = slater.x;
var b = slater.y;
var c = slater.z;
var d = slater.r;
if (a == -2) for (var ix = this.xMax; --ix >= this.xMin; ) {
var dx2 = this.X2[ix];
if (this.havePoints) this.setMinMax(ix);
for (var iy = this.yMax; --iy >= this.yMin; ) {
var dy2 = this.Y2[iy];
var dx2y2 = dx2 + dy2;
var vd = this.voxelDataTemp[ix][(this.havePoints ? 0 : iy)];
for (var iz = this.zMax; --iz >= this.zMin; ) {
var dz2 = this.Z2[iz];
var r2 = dx2y2 + dz2;
var r = Math.sqrt(r2);
var exponent = minuszeta * r;
if (exponent < -50.0) continue;
var value = (coef * Math.exp(exponent) * (3 * dz2 - r2));
switch (d) {
case 3:
value *= r;
case 2:
value *= r2;
break;
case 1:
value *= r;
break;
}
vd[(this.havePoints ? 0 : iz)] += value;
}
}
}
 else if (b == -2) for (var ix = this.xMax; --ix >= this.xMin; ) {
var dx2 = this.X2[ix];
if (this.havePoints) this.setMinMax(ix);
for (var iy = this.yMax; --iy >= this.yMin; ) {
var dy2 = this.Y2[iy];
var dx2y2 = dx2 + dy2;
var dx2my2 = coef * (dx2 - dy2);
var vd = this.voxelDataTemp[ix][(this.havePoints ? 0 : iy)];
for (var iz = this.zMax; --iz >= this.zMin; ) {
var dz2 = this.Z2[iz];
var r2 = dx2y2 + dz2;
var r = Math.sqrt(r2);
var exponent = minuszeta * r;
if (exponent < -50.0) continue;
var value = dx2my2 * Math.exp(exponent);
switch (d) {
case 3:
value *= r;
case 2:
value *= r2;
break;
case 1:
value *= r;
break;
}
vd[(this.havePoints ? 0 : iz)] += value;
}
}
}
 else for (var ix = this.xMax; --ix >= this.xMin; ) {
var dx2 = this.X2[ix];
var vdx = coef;
switch (a) {
case 3:
vdx *= this.X[ix];
case 2:
vdx *= dx2;
break;
case 1:
vdx *= this.X[ix];
break;
}
if (this.havePoints) this.setMinMax(ix);
for (var iy = this.yMax; --iy >= this.yMin; ) {
var dy2 = this.Y2[iy];
var dx2y2 = dx2 + dy2;
var vdy = vdx;
switch (b) {
case 3:
vdy *= this.Y[iy];
case 2:
vdy *= dy2;
break;
case 1:
vdy *= this.Y[iy];
break;
}
var vd = this.voxelDataTemp[ix][(this.havePoints ? 0 : iy)];
for (var iz = this.zMax; --iz >= this.zMin; ) {
var dz2 = this.Z2[iz];
var r2 = dx2y2 + dz2;
var r = Math.sqrt(r2);
var exponent = minuszeta * r;
if (exponent < -50.0) continue;
var value = vdy * Math.exp(exponent);
switch (c) {
case 3:
value *= this.Z[iz];
case 2:
value *= dz2;
break;
case 1:
value *= this.Z[iz];
break;
}
switch (d) {
case 3:
value *= r;
case 2:
value *= r2;
break;
case 1:
value *= r;
break;
}
vd[(this.havePoints ? 0 : iz)] += value;
}
}
}
return true;
}, "~N");
Clazz.defineMethod(c$, "dumpInfo", 
function(shell){
if (this.doShowShellType) {
if (JU.Logger.debugging) JU.Logger.debug("\n\t\t\tprocessShell: " + shell + " type=" + J.quantum.QS.getQuantumShellTag(shell) + " nGaussians=" + this.nGaussians + " atom=" + this.atomIndex);
this.doShowShellType = false;
}if (JU.Logger.isActiveLevel(6) && this.gaussianPtr != this.lastGaussianPtr) {
this.lastGaussianPtr = this.gaussianPtr;
for (var ig = 0; ig < this.nGaussians; ig++) {
var alpha = this.gaussians[this.gaussianPtr + ig][0];
var c1 = this.gaussians[this.gaussianPtr + ig][1];
if (JU.Logger.debugging) JU.Logger.debug("\t\t\tGaussian " + (ig + 1) + " alpha=" + alpha + " c=" + c1);
}
}var so = J.quantum.MOCalculation.getShellOrder(shell);
for (var i = 0; i < this.map.length; i++) {
var n = this.map[i] + this.moCoeff - this.map.length + i + 1;
var c = this.coeffs[i];
if (JU.Logger.debugging) JU.Logger.debug("MO coeff " + (so == null ? "?" : so[i]) + " " + n + "\t" + c + "\t" + this.thisAtom.atom);
}
}, "~N");
c$.getShellOrder = Clazz.defineMethod(c$, "getShellOrder", 
function(i){
return (i < 0 || i >= J.quantum.MOCalculation.shellOrder.length ? null : J.quantum.MOCalculation.shellOrder[i]);
}, "~N");
Clazz.defineMethod(c$, "calculateElectronDensity", 
function(){
if (this.points != null) return;
this.integration = 0;
for (var ix = this.nX; --ix >= 0; ) for (var iy = this.nY; --iy >= 0; ) for (var iz = this.nZ; --iz >= 0; ) {
var x = this.voxelData[ix][iy][iz];
this.integration += x * x;
}


var volume = this.stepBohr[0] * this.stepBohr[1] * this.stepBohr[2];
this.integration *= volume;
JU.Logger.info("Integrated density = " + this.integration + " for volume " + (volume * this.nX * this.nY * this.nZ / 1.8897161 / 1.8897161 / 1.8897161) + " Ang^3 steps " + this.nX + " " + this.nY + " " + this.nZ);
});
c$.shellOrder =  Clazz.newArray(-1, [ Clazz.newArray(-1, ["S"]),  Clazz.newArray(-1, ["X", "Y", "Z"]),  Clazz.newArray(-1, ["S", "X", "Y", "Z"]),  Clazz.newArray(-1, ["d0/z2", "d1+/xz", "d1-/yz", "d2+/x2-y2", "d2-/xy"]),  Clazz.newArray(-1, ["XX", "YY", "ZZ", "XY", "XZ", "YZ"]),  Clazz.newArray(-1, ["f0/2z3-3x2z-3y2z", "f1+/4xz2-x3-xy2", "f1-/4yz2-x2y-y3", "f2+/x2z-y2z", "f2-/xyz", "f3+/x3-3xy2", "f3-/3x2y-y3"]),  Clazz.newArray(-1, ["XXX", "YYY", "ZZZ", "XYY", "XXY", "XXZ", "XZZ", "YZZ", "YYZ", "XYZ"])]);
});
;//5.0.1-v7 Tue Jul 22 18:14:29 CDT 2025
