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

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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

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