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[Mpqc-commits] SF.net SVN: mpqc:[8826] trunk/mpqc/src/lib/chemistry/qc/libint2/comp_g12dkh .cc
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From: <ev...@us...> - 2008-08-30 22:09:08
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Revision: 8826
http://mpqc.svn.sourceforge.net/mpqc/?rev=8826&view=rev
Author: evaleev
Date: 2008-08-30 22:09:05 +0000 (Sat, 30 Aug 2008)
Log Message:
-----------
Added comments clarifying how the "M" integral is computed.
Modified Paths:
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trunk/mpqc/src/lib/chemistry/qc/libint2/comp_g12dkh.cc
Modified: trunk/mpqc/src/lib/chemistry/qc/libint2/comp_g12dkh.cc
===================================================================
--- trunk/mpqc/src/lib/chemistry/qc/libint2/comp_g12dkh.cc 2008-08-29 21:09:07 UTC (rev 8825)
+++ trunk/mpqc/src/lib/chemistry/qc/libint2/comp_g12dkh.cc 2008-08-30 22:09:05 UTC (rev 8826)
@@ -445,6 +445,9 @@
#endif
// Compute the integrals
+ // NOTE: Libint computes ( (f12' \cdot \nabla A) ((f12' \cdot \nabla B) | C D ) integral
+ // which is the negative of the required integral of (\nabla \cdot f12') (f12' \cdot \nabla) operator (see Eq. (A22) )
+ // hence note the "+16.0" factor in from of this integral, not the "-16.0" factor that appears in Eq. (A12)
LIBINT2_PREFIXED_NAME(libint2_build_g12dkh)[tam1][tam2][tam3][tam4](&Libint_);
// add, scale, and copy the integrals over to prim_ints_
if (quartet_info_.am) {
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