Revision: 20443
http://sourceforge.net/p/jmol/code/20443
Author: hansonr
Date: 2015-04-09 15:39:43 +0000 (Thu, 09 Apr 2015)
Log Message:
-----------
Jmol.___JmolVersion="14.3.13_2015.04.09"
bug fix: MO calculation hanging when G orbitals are present
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/quantum/MOCalculation.java
trunk/Jmol/src/org/jmol/quantum/QS.java
trunk/Jmol/src/org/jmol/viewer/Jmol.properties
Modified: trunk/Jmol/src/org/jmol/quantum/MOCalculation.java
===================================================================
--- trunk/Jmol/src/org/jmol/quantum/MOCalculation.java 2015-04-08 18:15:24 UTC
(rev 20442)
+++ trunk/Jmol/src/org/jmol/quantum/MOCalculation.java 2015-04-09 15:39:43 UTC
(rev 20443)
@@ -112,8 +112,10 @@
//private float coefMax = Integer.MAX_VALUE;
private boolean doNormalize = true;
private boolean nwChemMode = false;
- // S P SP
DS DC FS FC
- private int[][] dfCoefMaps = new int[][] {new int[1], new int[3], new
int[4], new int[5], new int[6], new int[7], new int[10]};
+ // 0 S 1 P 2 SP
+ private int[][] dfCoefMaps = new int[][] {new int[1], new int[3], new
int[4],
+ // 3 DS 4 DC 5 FS 6 FC
+ new int[5], new int[6], new int[7], new int[10]};
private float[] linearCombination;
@@ -144,6 +146,7 @@
this.gaussians = gaussians;
if (dfCoefMaps != null)
this.dfCoefMaps = dfCoefMaps;
+ coeffs = new double[this.dfCoefMaps[this.dfCoefMaps.length - 1].length];
this.slaters = (SlaterData[]) slaters;
this.moCoefficients = moCoefficients;
this.linearCombination = linearCombination;
@@ -276,6 +279,7 @@
gaussianPtr = shell[2];
nGaussians = shell[3];
doShowShellType = doDebug;
+ //System.out.println(iShell + " basistype is " + basisType);
if (!setCoeffs(basisType, false))
return 0;
for (int i = map.length; --i >= 0;)
@@ -296,6 +300,7 @@
gaussianPtr = shell[2];
nGaussians = shell[3];
doShowShellType = doDebug;
+ //System.out.println("shell " + iShell + " type " + basisType);
if (atomIndex != lastAtom && (thisAtom = qmAtoms[atomIndex]) != null)
thisAtom.setXYZ(this, true);
if (!setCoeffs(shell[1], true))
@@ -327,10 +332,10 @@
default:
if (warned == null)
warned = "";
- String key = "=" + (atomIndex + 1) + ": ";
+ String key = "=" + (atomIndex + 1) + ": " +
QS.getQuantumShellTag(basisType);
if (warned.indexOf(key) < 0) {
warned += key;
- Logger.warn(" Unsupported basis type for atomno" + key +
QS.getQuantumShellTag(basisType));
+ Logger.warn(" Unsupported basis type for atomno" + key);
}
break;
}
@@ -378,7 +383,7 @@
return sum;
}
- private final double[] coeffs = new double[10];
+ private double[] coeffs;
private int[] map;
private boolean setCoeffs(int type, boolean isProcess) {
@@ -1175,9 +1180,10 @@
}
String[] so = getShellOrder(shell);
for (int i = 0; i < map.length; i++) {
+ int n = map[i] + moCoeff - map.length + i + 1;
double c = coeffs[i];
Logger.debug("MO coeff " + (so == null ? "?" : so[i]) + " "
- + (map[i] + moCoeff - map.length + i + 1) + "\t" + c + "\t" +
thisAtom.atom);
+ + n + "\t" + c + "\t" + thisAtom.atom);
}
}
Modified: trunk/Jmol/src/org/jmol/quantum/QS.java
===================================================================
--- trunk/Jmol/src/org/jmol/quantum/QS.java 2015-04-08 18:15:24 UTC (rev
20442)
+++ trunk/Jmol/src/org/jmol/quantum/QS.java 2015-04-09 15:39:43 UTC (rev
20443)
@@ -79,16 +79,16 @@
public static int[][] getNewDfCoefMap() {
return new int[][] {
- new int[1], //S
+ new int[1], //S 0
new int[3], //P
new int[4], //SP
- new int[5], //D5
- new int[6], //D6
- new int[7], //F7
+ new int[5], //D5 3
+ new int[6], //D6
+ new int[7], //F7 5
new int[10], //F10
- new int[9], //G9
+ new int[9], //G9 7
new int[15], //G15
- new int[11], //H11 == 2*5 + 1
+ new int[11], //H11 9 == 2*5 + 1
new int[21], //H21 == (5+1)(5+2)/2
new int[13], //I13 == 2*6 + 1
new int[28] //I28 == (6+1)(6+2)/2
Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2015-04-08 18:15:24 UTC
(rev 20442)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2015-04-09 15:39:43 UTC
(rev 20443)
@@ -14,8 +14,12 @@
TODO: remove HTML5 dependency on synchronous file loading (check SCRIPT
command for problems)
-Jmol.___JmolVersion="14.3.13_2015.04.08"
+Jmol.___JmolVersion="14.3.13_2015.04.09"
+bug fix: MO calculation hanging when G orbitals are present
+
+JmolVersion="14.3.13_2015.04.08"
+
bug fix: echo id myecho "testing" reports "myecho" instead of "testing"
JmolVersion="14.3.13_2015.04.07"
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