Ticket #32679

small bug in index of coefficient of CIS eigenvector

Open Date: 2013-12-25 20:49 Last Update: 2013-12-25 20:51

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Status:
Closed
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MileStone:
Priority:
1 - Lowest
Severity:
1 - Lowest
Resolution:
None
File:
None

Details

small bug in index of coefficient of CIS eigenvector. This bug had not changed results because the wrong argument was not used.

Index: zindo/ZindoS.cpp
===================================================================
--- zindo/ZindoS.cpp	(revision 1600)
+++ zindo/ZindoS.cpp	(working copy)
@@ -2003,7 +2003,7 @@
       // single excitation from I-th (occupied)MO to A-th (virtual)MO
       int moI = this->GetActiveOccIndex(*this->molecule, l);
       int moA = this->GetActiveVirIndex(*this->molecule, l);
-      CISEigenVectorCoefficient cisEigenVectorCoefficient = {cisEigenVector[l], moI, moA, k};
+      CISEigenVectorCoefficient cisEigenVectorCoefficient = {cisEigenVector[l], moI, moA, l};
       cisEigenVectorCoefficients->push_back(cisEigenVectorCoefficient);
    }
    sort(cisEigenVectorCoefficients->begin(),

Ticket History (2/2 Histories)

2013-12-25 20:49 Updated by: mikiya_fujii
  • New Ticket "small bug in index of coefficient of CIS eigenvector" created
2013-12-25 20:51 Updated by: mikiya_fujii
  • Ticket Close date is changed to 2013-12-25 20:51
  • Status Update from Open to Closed
Comment

fixed at r1602

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