WIP: Implement "g" angular momentum basis functions #1181
Conversation
Signed-off-by: Geoff Hutchison <[email protected]>
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| 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }; | ||
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| vector<double>& gtoA = m_basis->gtoA(); | ||
| vector<double>& gtoCN = m_basis->gtoCN(); |
Check warning
Code scanning / Cppcheck (reported by Codacy)
Variable 'gtoCN' can be declared with const
| for (unsigned int i = m_basis->gtoIndices()[moIndex]; | ||
| i < m_basis->gtoIndices()[moIndex + 1]; ++i) { | ||
| // Calculate the common factor | ||
| double tmpGTO = exp(-gtoA[i] * dr2); |
Check warning
Code scanning / Cppcheck (reported by Codacy)
Using reference to dangling temporary.
| double components[15] = { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, | ||
| 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }; | ||
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| vector<double>& gtoA = m_basis->gtoA(); |
Check warning
Code scanning / Cppcheck (reported by Codacy)
Variable 'gtoA' can be declared with const
ghutchis
changed the title
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Here are the build results |
| double components[9] = { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }; | ||
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| vector<double>& gtoA = m_basis->gtoA(); | ||
| vector<double>& gtoCN = m_basis->gtoCN(); |
Check warning
Code scanning / Cppcheck (reported by Codacy)
Variable 'gtoCN' can be declared with const
| for (unsigned int i = m_basis->gtoIndices()[moIndex]; | ||
| i < m_basis->gtoIndices()[moIndex + 1]; ++i) { | ||
| // Calculate the common factor | ||
| double tmpGTO = exp(-gtoA[i] * dr2); |
Check warning
Code scanning / Cppcheck (reported by Codacy)
Using reference to dangling temporary.
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| double components[9] = { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }; | ||
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| vector<double>& gtoA = m_basis->gtoA(); |
Check warning
Code scanning / Cppcheck (reported by Codacy)
Variable 'gtoA' can be declared with const
…mplement-g-angular-momentum Signed-off-by: Geoff Hutchison <[email protected]>
…mplement-g-angular-momentum Signed-off-by: Geoff Hutchison <[email protected]>
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Here are the build results |
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This pull request has been mentioned on Avogadro Discussion. There might be relevant details there: |
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Updating this into a new pull request |
Signed-off-by: Geoff Hutchison [email protected]
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