quemb.molbe.mbe.IntTransforms

quemb.molbe.mbe.IntTransforms

Literal type describing allowed transformation strategies.

• "in-core": Use a dense representation of integrals in memory without density fitting (DF) and transform in-memory.

• "out-core-DF": Use a dense, DF representation of integrals. The DF integrals \((\mu, \nu | P)\) are stored on disc.

• "int-direct-DF": Use a dense, DF representation of integrals. The required DF integrals \((\mu, \nu | P)\) are computed and fitted on-demand for each fragment.

• "sparse-DF", "sparse-DF-gpu", "on-fly-sparse-DF", and "on-fly-sparse-DF-gpu": Use a sparse, DF representation of integrals. The "-gpu" versions use GPU and require CUDABlas. The "on-fly-" versions use less memory but perform more on-the-fly computations.

alias of Literal[‘in-core’, ‘out-core-DF’, ‘int-direct-DF’, ‘sparse-DF’, ‘sparse-DF-gpu’, ‘on-fly-sparse-DF’, ‘on-fly-sparse-DF-gpu’]