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chore: change econf embed to spin representation #4166

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merged 6 commits into from
Sep 27, 2024
Merged

chore: change econf embed to spin representation #4166

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d02ac28
change econf embed to spin representation
Sep 27, 2024
1168843
apply suggested by AI
Sep 27, 2024
bf7b51f
provide and use normalized electronic conf embedding
Sep 27, 2024
69d2433
rm original normalization
iProzd Sep 27, 2024
3779959
add type hint and doc
Sep 27, 2024
69fc5df
Merge remote-tracking branch 'origin/econf-spin-1' into econf-spin-1
Sep 27, 2024
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5 changes: 3 additions & 2 deletions deepmd/dpmodel/utils/type_embed.py
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Original file line number Diff line number Diff line change
Expand Up @@ -222,7 +222,9 @@ def change_type_map(
def get_econf_tebd(type_map, precision: str = "default"):
from deepmd.utils.econf_embd import (
ECONF_DIM,
electronic_configuration_embedding,
)
from deepmd.utils.econf_embd import (
normalized_electronic_configuration_embedding as electronic_configuration_embedding,
)
from deepmd.utils.econf_embd import type_map as periodic_table

Expand All @@ -240,6 +242,5 @@ def get_econf_tebd(type_map, precision: str = "default"):
[electronic_configuration_embedding[kk] for kk in type_map],
dtype=PRECISION_DICT[precision],
)
econf_tebd /= econf_tebd.sum(-1, keepdims=True) # do normalization
embed_input_dim = ECONF_DIM
return econf_tebd, embed_input_dim
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