Turning off FDDS disp when SAPT_DFT_FUNCTIONAL = HF #3080
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loriab
approved these changes
Nov 20, 2023
| @@ -122,8 +122,7 @@ def print_sapt_hf_summary(data, name, short=False, delta_hf=False): | |||
| return ret | |||
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| def print_sapt_dft_summary(data, name, short=False): | |||
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| def print_sapt_dft_summary(data, name, do_dft=True, short=False): | |||
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Suggested change
| def print_sapt_dft_summary(data, name, do_dft=True, short=False): | |
| def print_sapt_dft_summary(data, name, *, do_dft=True, short=False): |
If there are any other changes to be made, I'd add a star here so that callers have to name their arguments and don't risk mixing up do_dft and short.
| @@ -266,7 +266,7 @@ def run_sapt_dft(name, **kwargs): | |||
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| # Call SAPT(DFT) | |||
| sapt_jk = wfn_B.jk() | |||
| sapt_dft(dimer_wfn, wfn_A, wfn_B, sapt_jk=sapt_jk, data=data, print_header=False, delta_hf=delta_hf) | |||
| sapt_dft(dimer_wfn, wfn_A, wfn_B, do_dft=do_dft, sapt_jk=sapt_jk, data=data, print_header=False, delta_hf=delta_hf) | |||
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aha, making use of Yi's already established do_dft to identify Hartree–Fock — good strategy.
jturney
approved these changes
Nov 22, 2023
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Description
The purpose of this PR is to turn off FDDS dispersion when SAPT_DFT_FUNCTIONAL = HF in SAPT(DFT).
SAPT0 uses a HF description of monomers, whereas SAPT(DFT) replaces this description with KS-DFT. When SAPT(DFT)’s functional is set to HF, the results should be equivalent to those of SAPT0. Currently, SAPT(DFT) / SAPT_DFT_FUNCTIONAL HF computes coupled dispersion with FDDS. This step is costly and unnecessary.
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