Merge branch 'bugfix_vector_potential_missing_energy' into 'master'

Bugfix: The uniform vector potential was missing in the energy calculation See merge request npneq/inq!1145
LLNL · Oct 11, 2024 · 2405385 · 2405385
2 parents 0a52fa6 + 9c926e7
commit 2405385
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/hamiltonian/ks_hamiltonian.hpp b/src/hamiltonian/ks_hamiltonian.hpp
@@ -116,12 +116,12 @@ class ks_hamiltonian {
 
 		} else {
 
-			auto proj = projectors_all_.project(phi, phi.kpoint());
+			auto proj = projectors_all_.project(phi, phi.kpoint() + uniform_vector_potential_);
 
 			states::orbital_set<basis::real_space, complex> vnlphi(phi.skeleton());
 			vnlphi.fill(0.0);
 
-			projectors_all_.apply(proj, vnlphi, phi.kpoint());
+			projectors_all_.apply(proj, vnlphi, phi.kpoint() + uniform_vector_potential_);
 
 			return vnlphi;
 		}