JoshuaSBrown / JoshuaSBrown/QC_Tools
ERROR Matrix_Multiply only allowed for nxm by lxn matrices second matrix must have same number of colums as first matrix has number of rows
Open
- Dominant language
- C++
- Stars
- 35
- Forks
- 15
- PR merge metrics
- No merged PRs in 30d
Description
Facing square matrix error in the calc_J version 1.9.
The system contains 74 atoms and I'm using the basis set B3LYP-GD3/6-311G++(d,p). I got 1126 MOs for both the monomers and the dimer contains 2243 MOs.
Contributor guide
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Research direction
Start by reproducing the calc_J version 1.9 failure with the reported 74-atom system, B3LYP-GD3/6-311G++(d,p) basis, and monomer/dimer MO counts. Trace where the Matrix_Multiply dimension error is raised and identify which matrix dimensions are inconsistent; done means the reported calculation completes without that error.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- hpc
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100