Pre-calculated MO coefficients' derivatives can reduce the computational cost - Githubissues

takafumi-shiraogawa / AQA

Modified Supplementary_code_for_Quantum_Alchemy.

MIT License

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Pre-calculated MO coefficients' derivatives can reduce the computational cost #2

Closed takafumi-shiraogawa closed 1 year ago

takafumi-shiraogawa commented 1 year ago

The MO coefficients' derivatives are implemented as "mo1s".