vibeqc.estimate_memory

vibeqc.estimate_memory(molecule, basis, *, method, options=None, n_threads=None)[source]

Peak memory estimate for method.

Parameters:

  • molecule (vibeqc._vibeqc_core.Molecule) – The Molecule about to be run.

  • basis (vibeqc._vibeqc_core.BasisSet) – The BasisSet paired with the molecule.

  • method (str) – Molecular SCF, MP2, CC/CI, DLPNO, CAS, and MRPT2 method label. Case-insensitive. Periodic drivers use route-specific estimator helpers rather than this molecular entry point.

  • options – The matching *Options struct, or None for defaults. DIIS history size and DFT grid dimensions are read from it when available.

  • n_threads (int | None) – OpenMP worker count to size per-worker scratch for (XC batch tables, DF transform and triples workers, native worker stacks). None (default) uses the current runtime count, as vibeqc.get_num_threads() reports it. Pass a count to get an estimate that does not depend on the host, for example to size a job for another machine or to pin an expected value.

Return type:

MemoryEstimate