What is the purpose of module_basis/module_nao? #2522
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jinzx10
Satinelamp
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I am wondering why there is a new module_nao. Is it for refactoring module_ao? |
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Answered by
jinzx10
May 30, 2023
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Yes, it is supposed to do similar things as module_ao do with a more structured code design. Apart from refactoring module_ao, it'll also employ more a robust algorithm for two-center integrals. |
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Yes, it is supposed to do similar things as module_ao do with a more structured code design. Apart from refactoring module_ao, it'll also employ more a robust algorithm for two-center integrals.