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GQCG/GQCP/Issues

Feature - Evaluate basis set (AOs) at a given point in space

#1082Pull Requestemielvb 创建于 2025-04-16
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emielvbcommented
**Short description** Add a way to evaluate the value of each basis set AO at a specified point in space. **Related issues** #1081 **To do** - [ ] determine way to evaluate the AOs in C++ using the current implementation - [ ] add test to compare output with PySCF - [ ] add convenience function to do the evaluation in one line - [ ] add python bindings for convenience function
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