fsapt_analysis

psi4.driver.fsapt_analysis(source, fragments_a, fragments_b, pdb_dir=None, analysis_type='reduced', links5050=True, link_siao=None, print_output=True)[source]

Run F-SAPT post-processing from in-memory results or an fsapt/ directory.

Parameters:

  • source (Union[str, Wavefunction, AtomicResult]) –

    Source of data for the analysis. Accepted types are:

    • str: path to a directory containing F-SAPT output files (for example, the directory written by FISAPT_FSAPT_FILEPATH or the default ./fsapt). In this mode, fA.dat and fB.dat are written to that directory from fragments_a and fragments_b and analysis is run from files (equivalent to fsapt.py style processing).

    • Wavefunction: use QCVariables already stored on a wavefunction from a recent energy('fisapt0', return_wfn=True) call. No output-file parsing is required.

    • qcelemental.models.AtomicResult: use QCVariables extracted from a QCSchema AtomicResult (for example, from return_plan=True workflows).

    For Wavefunction and AtomicResult sources, analysis is performed directly in Python from QCVariables. For str sources, analysis is performed from the saved F-SAPT files on disk.

  • fragments_a (Dict) – Mapping of fragment names to 1-indexed atom lists for subsystem A (same semantics as fA.dat).

  • fragments_b (Dict) – Mapping of fragment names to 1-indexed atom lists for subsystem B (same semantics as fB.dat).

  • pdb_dir (Optional[str]) – Optional directory for order-1 visualization files.

  • analysis_type (str) – Analysis verbosity/type passed through to the F-SAPT analyzer.

  • links5050 (bool) – Whether to use 50-50 link assignment in link handling.

  • link_siao (Optional[Dict]) – Optional mapping for explicit SIAO link assignments.

  • print_output (bool) – Whether to print status/output text during analysis.