private double normalizeShell(int iShell) {
double c = 0;
int[] shell = shells.get(iShell);
basisType = QS.getItem(shell[1]);
gaussianPtr = shell[2];
nGaussians = shell[3];
doShowShellType = doDebug;
if (!setCoeffs(false)) return 0;
for (int i = map.length; --i >= 0; ) c += coeffs[i] * coeffs[i];
return c;
}
private void processShell(int iShell) {
int lastAtom = atomIndex;
int[] shell = shells.get(iShell);
atomIndex = shell[0] + firstAtomOffset;
basisType = QS.getItem(shell[1]);
gaussianPtr = shell[2];
nGaussians = shell[3];
doShowShellType = doDebug;
if (atomIndex != lastAtom && (thisAtom = qmAtoms[atomIndex]) != null)
thisAtom.setXYZ(this, true);
if (!setCoeffs(true)) return;
if (havePoints) setMinMax(-1);
switch (basisType) {
case S:
addDataS();
break;
case P:
addDataP();
break;
case SP:
addDataSP();
break;
case D_SPHERICAL:
addData5D();
break;
case D_CARTESIAN:
addData6D();
break;
case F_SPHERICAL:
addData7F();
break;
case F_CARTESIAN:
addData10F();
break;
default:
Logger.warn(" Unsupported basis type for atomno=" + (atomIndex + 1) + ": " + basisType.tag);
break;
}
}