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) – 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.

Return type:

MemoryEstimate