DFT with small batch grids #193
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…into small-batch-grids
sunqm
reviewed
Sep 16, 2024
wxj6000
commented
Nov 7, 2024
| @@ -52,16 +54,19 @@ | |||
| libgdft.GDFTdot_ao_ao_sparse.restype = ctypes.c_int | |||
| libgdft.GDFTdot_aow_ao_sparse.restype = ctypes.c_int | |||
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| def eval_ao(ni, mol, coords, deriv=0, shls_slice=None, nao_slice=None, ao_loc_slice=None, | |||
| non0tab=None, out=None, verbose=None, ctr_offsets_slice=None): | |||
| def eval_ao(ni, mol, coords, deriv=0, shls_slice=None, nao_non0=None, ao_loc_non0=None, | |||
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split eval_ao into two functions
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nr_rks_batchfor improved algorithm