vibeqc.estimate_memory

vibeqc.estimate_memory(molecule, basis, *, method, options=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) – One of "rhf", "uhf", "rks", "uks", "mp2", "ump2". Case-insensitive. Periodic and post-HF methods currently fall back to the closest molecular estimate with a conservative multiplier — exact periodic / CC / CAS estimators land as the corresponding drivers ship (v0.8+).

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

Return type:

MemoryEstimate