diff --git a/deepmd/loss/ener.py b/deepmd/loss/ener.py index 2f628502d7..2762634378 100644 --- a/deepmd/loss/ener.py +++ b/deepmd/loss/ener.py @@ -15,12 +15,12 @@ def __init__ (self, limit_pref_e : float = 1.00, start_pref_f : float = 1000, limit_pref_f : float = 1.00, - start_pref_v : float = 0, - limit_pref_v : float = 0, - start_pref_ae : float = 0, - limit_pref_ae : float = 0, - start_pref_pf : float = 0, - limit_pref_pf : float = 0, + start_pref_v : float = 0.0, + limit_pref_v : float = 0.0, + start_pref_ae : float = 0.0, + limit_pref_ae : float = 0.0, + start_pref_pf : float = 0.0, + limit_pref_pf : float = 0.0, relative_f : float = None ) -> None: self.starter_learning_rate = starter_learning_rate @@ -35,11 +35,11 @@ def __init__ (self, self.start_pref_pf = start_pref_pf self.limit_pref_pf = limit_pref_pf self.relative_f = relative_f - self.has_e = (self.start_pref_e != 0 or self.limit_pref_e != 0) - self.has_f = (self.start_pref_f != 0 or self.limit_pref_f != 0) - self.has_v = (self.start_pref_v != 0 or self.limit_pref_v != 0) - self.has_ae = (self.start_pref_ae != 0 or self.limit_pref_ae != 0) - self.has_pf = (self.start_pref_pf != 0 or self.limit_pref_pf != 0) + self.has_e = (self.start_pref_e != 0.0 or self.limit_pref_e != 0.0) + self.has_f = (self.start_pref_f != 0.0 or self.limit_pref_f != 0.0) + self.has_v = (self.start_pref_v != 0.0 or self.limit_pref_v != 0.0) + self.has_ae = (self.start_pref_ae != 0.0 or self.limit_pref_ae != 0.0) + self.has_pf = (self.start_pref_pf != 0.0 or self.limit_pref_pf != 0.0) # data required add_data_requirement('energy', 1, atomic=False, must=False, high_prec=True) add_data_requirement('force', 3, atomic=True, must=False, high_prec=False) diff --git a/source/op/descrpt_se_a_multi_device.cc b/source/op/descrpt_se_a_multi_device.cc index fa2d085316..5200ce0527 100644 --- a/source/op/descrpt_se_a_multi_device.cc +++ b/source/op/descrpt_se_a_multi_device.cc @@ -207,16 +207,16 @@ class DescrptSeAOp : public OpKernel { float rcut_a; float rcut_r; float rcut_r_smth; - std::std::vector sel_r; - std::std::vector sel_a; - std::std::vector sec_a; - std::std::vector sec_r; + std::vector sel_r; + std::vector sel_a; + std::vector sec_a; + std::vector sec_r; int ndescrpt, ndescrpt_a, ndescrpt_r; int nnei, nnei_a, nnei_r, nloc, nall, max_nbor_size; bool fill_nei_a; //private func - void cum_sum (std::std::vector & sec, const std::std::vector & n_sel) const { + void cum_sum (std::vector & sec, const std::vector & n_sel) const { sec.resize (n_sel.size() + 1); sec[0] = 0; for (int ii = 1; ii < sec.size(); ++ii) { @@ -292,4 +292,4 @@ REGISTER_KERNEL_BUILDER( DescrptSeAOp); REGISTER_GPU(float); REGISTER_GPU(double); -#endif // GOOGLE_CUDA \ No newline at end of file +#endif // GOOGLE_CUDA diff --git a/source/op/descrpt_se_r_multi_device.cc b/source/op/descrpt_se_r_multi_device.cc index 6761cf3b29..36d4357cfa 100644 --- a/source/op/descrpt_se_r_multi_device.cc +++ b/source/op/descrpt_se_r_multi_device.cc @@ -196,15 +196,15 @@ class DescrptSeROp : public OpKernel { private: float rcut; float rcut_smth; - std::std::vector sel; - std::std::vector sel_null; - std::std::vector sec; - std::std::vector sec_null; + std::vector sel; + std::vector sel_null; + std::vector sec; + std::vector sec_null; int nnei, ndescrpt, nloc, nall; bool fill_nei_a; //private func - void cum_sum (std::std::vector & sec, const std::std::vector & n_sel) const { + void cum_sum (std::vector & sec, const std::vector & n_sel) const { sec.resize (n_sel.size() + 1); sec[0] = 0; for (int ii = 1; ii < sec.size(); ++ii) { @@ -281,4 +281,4 @@ REGISTER_KERNEL_BUILDER( DescrptSeROp); REGISTER_GPU(float); REGISTER_GPU(double); -#endif // GOOGLE_CUDA \ No newline at end of file +#endif // GOOGLE_CUDA