From 305976d0424a10d09e39987ac6292a86e3abe135 Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Mon, 16 Dec 2024 02:25:42 +0000
Subject: [PATCH] cut fixes
---
include/tadah/mlip/descriptors_calc.hpp | 8 ++++----
include/tadah/mlip/models/m_blr.h | 2 +-
include/tadah/mlip/models/m_krr.h | 2 +-
3 files changed, 6 insertions(+), 6 deletions(-)
diff --git a/include/tadah/mlip/descriptors_calc.hpp b/include/tadah/mlip/descriptors_calc.hpp
index f0bbe1d..7f334d8 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 043ec62..d687282 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 c3f2057..610c1fc 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,
--
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