Implemented PBC and ECP. #160
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I have switched this request to Draft because it was ok with |
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Dear @sunqm, I could not reproduce the check failure (Only the |
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Implemented the following functions in
pyscf/tools/trexio.py. See also #153.[Writing]
_scf_to_trexio: Complex wavefunctions and twisted-average are done.[Reading]
mol_from_trexio: The ECP implementationif trexio.has_ecp(tf)is done.scf_from_trexio: UHF and ROHF are also supported.[Test suites]
trexiotool.