Searched refs:ecps (Results 76 – 85 of 85) sorted by relevance
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1473 ecps = ecp.pseudos1512 pseudo = ecps,1583 ecps = ecp.pseudos1624 pseudo = ecps,
55 ECPBasis ecps;
514 ECPBasisSet ecps; in RunAtomicDFT_unrestricted() local515 ecps.Load(ecp_name_); in RunAtomicDFT_unrestricted()516 ecp.Fill(ecps, atom); in RunAtomicDFT_unrestricted()
180 o BUG FIX: numerical problems in some CRENBS ecps
13477 ecps ��������
44874 止漲回跌 ecps'