From 01833281151f30ff049be431775f44f6871776f2 Mon Sep 17 00:00:00 2001 From: Han Wang Date: Wed, 27 Mar 2024 09:29:23 +0800 Subject: [PATCH] rm matrix impl. --- deepmd/utils/econf_embd.py | 21 --------------------- 1 file changed, 21 deletions(-) diff --git a/deepmd/utils/econf_embd.py b/deepmd/utils/econf_embd.py index ad31746814..3940db65ba 100644 --- a/deepmd/utils/econf_embd.py +++ b/deepmd/utils/econf_embd.py @@ -160,27 +160,6 @@ type_map = dpdata.periodic_table.ELEMENTS -def make_element_embedding_matrix( - ename: str, -) -> np.ndarray: - """Compute the embedding of one element.""" - ret = np.zeros([maxn, maxl, maxm], dtype=np.int32) - ele = element(ename) - ec = ele.ec - occ = ec.spin_occupations() - for kk, vv in occ.items(): - nn = kk[0] - 1 - ll = lett_to_ln[kk[1]] - assert nn < maxn and ll < maxl - for ip in range(vv["pairs"]): - assert ip < maxm - ret[nn, ll, ip] = 2 - for iu in range(vv["pairs"], vv["pairs"] + vv["unpaired"]): - assert iu < maxm - ret[nn, ll, iu] = 1 - return ret - - def make_empty_list_vec(): ret = {} for kk in conf_keys: