From 431e65ddbc36ae666505c567bad5bc674ed13706 Mon Sep 17 00:00:00 2001 From: Han Wang Date: Wed, 9 Jun 2021 08:33:37 +0800 Subject: [PATCH] fix bug: reuse the zero layer rather than building a new one --- deepmd/descriptor/se_a.py | 1 + deepmd/fit/ener.py | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/deepmd/descriptor/se_a.py b/deepmd/descriptor/se_a.py index eb18c68fb2..18973f40a8 100644 --- a/deepmd/descriptor/se_a.py +++ b/deepmd/descriptor/se_a.py @@ -646,6 +646,7 @@ def _filter( with tf.variable_scope(name, reuse=reuse): start_index = 0 type_i = 0 + # natom x 4 x outputs_size if type_embedding is None: for type_i in range(self.ntypes): ret = self._filter_lower( diff --git a/deepmd/fit/ener.py b/deepmd/fit/ener.py index 7fb85f0c7b..92a96ded7e 100644 --- a/deepmd/fit/ener.py +++ b/deepmd/fit/ener.py @@ -402,7 +402,7 @@ def build (self, zero_layer = self._build_lower( start_index, natoms[2+type_i], inputs_zero, fparam, aparam, - bias_atom_e=type_bias_ae, suffix='_zero_type_'+str(type_i)+suffix, reuse=reuse + bias_atom_e=type_bias_ae, suffix='_type_'+str(type_i)+suffix, reuse=True ) final_layer += self.atom_ener[type_i] - zero_layer final_layer = tf.reshape(final_layer, [tf.shape(inputs)[0], natoms[2+type_i]])