Eugene DePrince edeprince3
edeprince3
/ dfcc.bugfix1.patch
Last active
December 19, 2015 21:49
Patch to fix small bug in FNO-DF-CCSD(T) where, when nso is much greater than the number of retained NO's, the code can hang while determining how many rows of a matrix to read from disk. This issue is fixed in the master branch, and I am attaching a patch here to fix issue in psi4.0b5. To apply the patch:
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| diff --git a/theoryfs2/ds/deprince/ccsd.cc b/src/bin/fnocc/ccsd.cc | |
| index a66ec02..ef0e662 100644 | |
| --- a/theoryfs2/ds/deprince/ccsd.cc | |
| +++ b/src/bin/fnocc/ccsd.cc | |
| @@ -3015,7 +3015,6 @@ void DFCoupledCluster::T1Fock(){ | |
| nrows++; | |
| rowsize = nQ_scf / nrows; | |
| if (nrows * rowsize < nQ_scf) rowsize++; | |
| - if (rowsize == 1) break; | |
| } |