theochem / theochem/PyCI

Incorrect Variable Name nword2 Instead of nword in GenCIWfn Constructor

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Dominant language
C++
Stars
35
Forks
15
PR merge metrics
No merged PRs in 30d

Description

In the genciwfn.cpp constructor, the use of nword2 leads to the incorrect indexing labeled with k.

Issue Details

  • File: genciwfn.cpp - Line: 46
  • Incorrect Variable: nword2
  • Correct Variable: nword

Code Before Correction
k += wfn.nword2;

Code After Correction
k += wfn.nword;

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First steps

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  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Review pyci/src/genciwfn.cpp around line 46 in the GenCIWfn constructor and verify how k is advanced there. Done when the incorrect variable reference is corrected to the intended word-count variable and the project’s existing build or tests pass.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
hpc
Issue type
Bug
Difficulty
1/5
Estimated time
Under an hour
Activity status
Stale
Clarity
Clearly specified
Newbie friendliness
55/100

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