pytc.solver.xtc_ccsd

Classes

RCCSD	Restricted CCSD with ISDF-XTC integrals.
_ChemistsERIs	Custom ERIs holding XTC data.
_TiledBlockSpec	Describes one ERI block built tile-by-tile via the multi-GPU pipeline.

Functions

_compute_large_blocks	Compute and write balanced tiled ovvv / vovv blocks to HDF5.
_compute_medium_blocks_tiled	Compute oovv/vvoo/ovov/ovvo/vovo via a single tiled multi-GPU pipeline.
_compute_vvvv_block_ao2mo	Compute and write vvvv block to HDF5, block-wise (ao2mo path).
_compute_vvvv_block_df	Compute and write vvvv block to HDF5, block-wise (DF path).
_contract_vvvv_t2	Contraction of (vv|vv) with t2.
_energy	CCSD correlation energy for non-Hermitian case.
_get_slice	Helper to slice HDF5 dataset or numpy array safely.
_init_df_eris	Initialize DF tensors and HDF5 file.
_make_xtc_eris
_process_ovvv_block	Process a chunk of ovvv block for amplitude updates.
_process_ovvv_block_prefetched	Process an already-loaded ovvv block (used by PrefetchIterator path).
_process_vovv_block	Process a chunk of vovv block for t2 updates.
_process_vovv_block_prefetched	Process an already-loaded vovv block (used by PrefetchIterator path).
_run_tiled_block_pipeline	Run a single multi-GPU tiled pipeline over one or more ERI blocks.
_update_amps	Restricted CCSD amplitude update with efficient Wvvvv contraction.