diff --git a/include/tadah/mlip/descriptors_calc.hpp b/include/tadah/mlip/descriptors_calc.hpp index f0bbe1d58cd701c6f9765dfcabeb1dc4a0a58a6b..7f334d870c150b72dd3395fc5bb8ad29d99606b6 100644 --- a/include/tadah/mlip/descriptors_calc.hpp +++ b/include/tadah/mlip/descriptors_calc.hpp @@ -33,7 +33,7 @@ DescriptorsCalc<D2,D3,DM,C2,C3,CM>::DescriptorsCalc(Config &c): DescriptorsCalc(c,c,c,c) { if (c.get<bool>("INIT2B")) { - c2 = C2(c.get<double>("RCUT2B")); + c2 = C2(c.get<double>("RCUT2BMAX")); if (!config.exist("RCTYPE2B")) { config.add("RCTYPE2B",c2.label()); d2.set_fcut(&c2,false); @@ -46,7 +46,7 @@ DescriptorsCalc<D2,D3,DM,C2,C3,CM>::DescriptorsCalc(Config &c): } } if (c.get<bool>("INIT3B")) { - c3 = C3(c.get<double>("RCUT3B")); + c3 = C3(c.get<double>("RCUT3BMAX")); if (!config.exist("RCTYPE3B")) { config.add("RCTYPE3B",c3.label()); d3.set_fcut(&c3,false); @@ -59,7 +59,7 @@ DescriptorsCalc<D2,D3,DM,C2,C3,CM>::DescriptorsCalc(Config &c): } } if (c.get<bool>("INITMB")) { - cm = CM(c.get<double>("RCUTMB")); + cm = CM(c.get<double>("RCUTMBMAX")); if (!config.exist("RCTYPEMB")) { config.add("RCTYPEMB",cm.label()); dm.set_fcut(&cm,false); @@ -158,7 +158,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::common_constructor() { } template <typename D2, typename D3, typename DM, typename C2, typename C3, typename CM> void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::calc_rho(const Structure &st, StDescriptors &st_d) { - double rcut_mb_sq = pow(config.get<double>("RCUTMB"),2); + double rcut_mb_sq = pow(config.get<double>("RCUTMBMAX"),2); rhos_type &rhos = st_d.rhos; size_t s = dm.rhoi_size()+dm.rhoip_size(); rhos.resize(s,st.natoms()); diff --git a/include/tadah/mlip/models/m_blr.h b/include/tadah/mlip/models/m_blr.h index 043ec6248171128f357de8a28d50f4d2c0406601..d687282f8c923a29d569bc896282dd2f3269479d 100644 --- a/include/tadah/mlip/models/m_blr.h +++ b/include/tadah/mlip/models/m_blr.h @@ -147,7 +147,6 @@ public: c.remove("VERBOSE"); c.add("VERBOSE", 0); - c.clear_internal_keys(); c.remove("MODEL"); c.add("MODEL", label); c.add("MODEL", bf.get_label()); @@ -164,6 +163,7 @@ public: c.add("NSTDEV", norm.std_dev[i]); } } + c.clear_internal_keys(); return c; } StructureDB predict(Config config_pred, StructureDB &stdb, DC_Base &dc, diff --git a/include/tadah/mlip/models/m_krr.h b/include/tadah/mlip/models/m_krr.h index c3f20573b8200250d8b821e213773b7c442277ad..610c1fc989762bb31d2a18cf95eb74dfb4839d5f 100644 --- a/include/tadah/mlip/models/m_krr.h +++ b/include/tadah/mlip/models/m_krr.h @@ -201,7 +201,6 @@ public: c.remove("VERBOSE"); c.add("VERBOSE", 0); - c.clear_internal_keys(); c.remove("MODEL"); c.add("MODEL", label); c.add("MODEL", kernel.get_label()); @@ -234,6 +233,7 @@ public: } } } + c.clear_internal_keys(); return c; } StructureDB predict(Config config_pred, StructureDB &stdb, DC_Base &dc,