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molds: Commit


Commit MetaInfo

Revision1825 (tree)
Time2016-07-22 17:20:03
Authormikiya_fujii

Log Message

fixed: bug in calculating mulliken in excited states 2 #36474

Change Summary

Incremental Difference

--- trunk/src/zindo/ZindoS.cpp (revision 1824)
+++ trunk/src/zindo/ZindoS.cpp (revision 1825)
@@ -1778,7 +1778,7 @@
17781778 tmpVal2 += matrixCIS[excitedStateIndex][tmpSDIndex]*fockMatrix[moJ][mu];
17791779 }
17801780 value += matrixCIS[excitedStateIndex][slaterDeterminantIndex]
1781- *(fockMatrix[moA][mu]*tmpVal1 + fockMatrix[moI][mu]*tmpVal2);
1781+ *(fockMatrix[moA][mu]*tmpVal1 - fockMatrix[moI][mu]*tmpVal2);
17821782 }
17831783 }
17841784 (*orbitalElectronPopulationDiagCIS)[k][mu] = value;
@@ -1984,9 +1984,9 @@
19841984 tmpVal2NuMu += matrixCIS[excitedStateIndex][tmpSDIndex]*fockMatrix[moJ][nu];
19851985 }
19861986 oepMuNu += matrixCIS[excitedStateIndex][slaterDeterminantIndex]
1987- *(fockMatrix[moA][mu]*tmpVal1MuNu + fockMatrix[moI][nu]*tmpVal2MuNu);
1987+ *(fockMatrix[moA][mu]*tmpVal1MuNu - fockMatrix[moI][nu]*tmpVal2MuNu);
19881988 oepNuMu += matrixCIS[excitedStateIndex][slaterDeterminantIndex]
1989- *(fockMatrix[moA][nu]*tmpVal1NuMu + fockMatrix[moI][mu]*tmpVal2NuMu);
1989+ *(fockMatrix[moA][nu]*tmpVal1NuMu - fockMatrix[moI][mu]*tmpVal2NuMu);
19901990 }
19911991 }
19921992 orbitalSquarePopulation += oepNuMu * oepNuMu;
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