Revision | 1825 (tree) |
---|---|
Time | 2016-07-22 17:20:03 |
Author | mikiya_fujii |
fixed: bug in calculating mulliken in excited states 2 #36474
@@ -1778,7 +1778,7 @@ | ||
1778 | 1778 | tmpVal2 += matrixCIS[excitedStateIndex][tmpSDIndex]*fockMatrix[moJ][mu]; |
1779 | 1779 | } |
1780 | 1780 | value += matrixCIS[excitedStateIndex][slaterDeterminantIndex] |
1781 | - *(fockMatrix[moA][mu]*tmpVal1 + fockMatrix[moI][mu]*tmpVal2); | |
1781 | + *(fockMatrix[moA][mu]*tmpVal1 - fockMatrix[moI][mu]*tmpVal2); | |
1782 | 1782 | } |
1783 | 1783 | } |
1784 | 1784 | (*orbitalElectronPopulationDiagCIS)[k][mu] = value; |
@@ -1984,9 +1984,9 @@ | ||
1984 | 1984 | tmpVal2NuMu += matrixCIS[excitedStateIndex][tmpSDIndex]*fockMatrix[moJ][nu]; |
1985 | 1985 | } |
1986 | 1986 | oepMuNu += matrixCIS[excitedStateIndex][slaterDeterminantIndex] |
1987 | - *(fockMatrix[moA][mu]*tmpVal1MuNu + fockMatrix[moI][nu]*tmpVal2MuNu); | |
1987 | + *(fockMatrix[moA][mu]*tmpVal1MuNu - fockMatrix[moI][nu]*tmpVal2MuNu); | |
1988 | 1988 | oepNuMu += matrixCIS[excitedStateIndex][slaterDeterminantIndex] |
1989 | - *(fockMatrix[moA][nu]*tmpVal1NuMu + fockMatrix[moI][mu]*tmpVal2NuMu); | |
1989 | + *(fockMatrix[moA][nu]*tmpVal1NuMu - fockMatrix[moI][mu]*tmpVal2NuMu); | |
1990 | 1990 | } |
1991 | 1991 | } |
1992 | 1992 | orbitalSquarePopulation += oepNuMu * oepNuMu; |