[fix] Fixed bug in direct XML parsing of UPF v2 PPs

electronic-structure · Jun 17, 2024 · 4d4c951 · 4d4c951
1 parent c871046
commit 4d4c951
Showing 1 changed file with 6 additions and 1 deletion.
diff --git a/src/unit_cell/atom_type.cpp b/src/unit_cell/atom_type.cpp
@@ -796,7 +796,12 @@ Atom_type::read_pseudo_uspp(pugi::xml_node const& upf)
 
  local_potential(vec_from_str<double>(upf.child("PP_LOCAL").child_value(), 0.5));
 
- ps_core_charge_density(vec_from_str<double>(upf.child("PP_NLCC").child_value()));
+ if (header.attribute("core_correction").as_bool()) {
+ ps_core_charge_density(vec_from_str<double>(upf.child("PP_NLCC").child_value()));
+ } else {
+ ps_core_charge_density(std::vector<double>(rgrid.size(), 0.0)); 
+ }
+
 
  ps_total_charge_density(vec_from_str<double>(upf.child("PP_RHOATOM").child_value()));