Skip to content
Snippets Groups Projects
Commit 1ac0e030 authored by mkirsz's avatar mkirsz
Browse files

Major

parent 302ac721
No related branches found
No related tags found
1 merge request!17Fix bug when reading stress with vaspreader. Added T to structure and adjusted...
...@@ -27,10 +27,10 @@ DescriptorsCalc<D2,D3,DM,C2,C3,CM>::DescriptorsCalc(Config &c, T1 &t1, T2 &t2, T ...@@ -27,10 +27,10 @@ DescriptorsCalc<D2,D3,DM,C2,C3,CM>::DescriptorsCalc(Config &c, T1 &t1, T2 &t2, T
if (config.get<bool>("BIAS")) if (config.get<bool>("BIAS"))
bias++; bias++;
if (config.get<bool>("INIT2B")) { if (config.get<bool>("INIT2B")) {
d2.fidx=bias; d2.set_fidx(bias);
} }
if (config.get<bool>("INITMB")) { if (config.get<bool>("INITMB")) {
dm.fidx=bias+d2.size(); dm.set_fidx(bias+d2.size());
} }
} }
} }
...@@ -112,7 +112,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::common_constructor() { ...@@ -112,7 +112,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::common_constructor() {
if (!config.exist("TYPE2B")) if (!config.exist("TYPE2B"))
config.add("TYPE2B",d2.label()); config.add("TYPE2B",d2.label());
dsize+=d2.size(); dsize+=d2.size();
d2.fidx=bias; d2.set_fidx(bias);
} }
else { else {
config.add("SIZE2B",0); config.add("SIZE2B",0);
...@@ -133,7 +133,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::common_constructor() { ...@@ -133,7 +133,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::common_constructor() {
if (!config.exist("TYPEMB")) if (!config.exist("TYPEMB"))
config.add("TYPEMB",dm.label()); config.add("TYPEMB",dm.label());
dsize+=dm.size(); dsize+=dm.size();
dm.fidx=bias+d2.size(); dm.set_fidx(bias+d2.size());
} }
else { else {
config.add("SIZEMB",0); config.add("SIZEMB",0);
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment