Renamed forces.hpp to forces_stress.hpp.

LLNL · Sep 30, 2024 · 410ab84 · 410ab84
1 parent f64c51f
commit 410ab84
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Showing 4 changed files with 13 additions and 14 deletions.
diff --git a/src/ground_state/calculator.hpp b/src/ground_state/calculator.hpp
@@ -25,7 +25,7 @@
 #include <operations/preconditioner.hpp>
 #include <operations/integral.hpp>
 #include <observables/density.hpp>
-#include <observables/forces.hpp>
+#include <observables/forces_stress.hpp>
 #include <parallel/gather.hpp>
 #include <mixers/linear.hpp>
 #include <mixers/broyden.hpp>

diff --git a/src/observables/forces.hpp → src/observables/forces_stress.hpp b/src/observables/forces.hpp → src/observables/forces_stress.hpp
@@ -1,9 +1,9 @@
 /* -*- indent-tabs-mode: t -*- */
 
-#ifndef INQ__OBSERVABLES__FORCES
-#define INQ__OBSERVABLES__FORCES
+#ifndef INQ__OBSERVABLES__FORCES_STRESS
+#define INQ__OBSERVABLES__FORCES_STRESS
 
-// Copyright (C) 2019-2023 Lawrence Livermore National Security, LLC., Xavier Andrade, Alfredo A. Correa
+// Copyright (C) 2019-2024 Lawrence Livermore National Security, LLC., Xavier Andrade, Alfredo A. Correa
 //
 // This Source Code Form is subject to the terms of the Mozilla Public
 // License, v. 2.0. If a copy of the MPL was not distributed with this
@@ -39,16 +39,17 @@ struct forces_stress {
 
 	template <typename HamiltonianType>
 	forces_stress(systems::ions const & ions, systems::electrons const & electrons, HamiltonianType const & ham):
+		forces(ions.size()),
 		stress({3, 3}, 0.0)
 	{
-		forces = calculate_forces(ions, electrons, ham);
+		calculate(ions, electrons, ham);
 	}
 
 private:
 
 	template <typename HamiltonianType>
-	gpu::array<vector3<double>, 1> calculate_forces(const systems::ions & ions, systems::electrons const & electrons, HamiltonianType const & ham){
-		
+	void calculate(const systems::ions & ions, systems::electrons const & electrons, HamiltonianType const & ham){
+
 		CALI_CXX_MARK_FUNCTION;
 
 		basis::field<basis::real_space, vector3<double, covariant>> gdensity(electrons.density_basis());
@@ -100,14 +101,12 @@ struct forces_stress {
 			}
 		}
 
-		gpu::array<vector3<double>, 1> forces(ions.size());
+
 		for(int iatom = 0; iatom < ions.size(); iatom++){
 			forces[iatom] = ionic_forces[iatom] + forces_local[iatom] + forces_non_local[iatom];
 		}
 
 		// MISSING: the non-linear core correction term
-
-		return forces;
 	}
 
 };
@@ -116,8 +115,8 @@ struct forces_stress {
 }
 #endif
 
-#ifdef INQ_OBSERVABLES_FORCES_UNIT_TEST
-#undef INQ_OBSERVABLES_FORCES_UNIT_TEST
+#ifdef INQ_OBSERVABLES_FORCES_STRESS_UNIT_TEST
+#undef INQ_OBSERVABLES_FORCES_STRESS_UNIT_TEST
 
 #include <catch2/catch_all.hpp>
 #include <basis/real_space.hpp>

diff --git a/src/real_time/propagate.hpp b/src/real_time/propagate.hpp
@@ -12,7 +12,7 @@
 #include <hamiltonian/self_consistency.hpp>
 #include <operations/overlap_diagonal.hpp>
 #include <observables/dipole.hpp>
-#include <observables/forces.hpp>
+#include <observables/forces_stress.hpp>
 #include <options/real_time.hpp>
 #include <perturbations/none.hpp>
 #include <ionic/propagator.hpp>

diff --git a/src/real_time/viewables.hpp b/src/real_time/viewables.hpp
@@ -13,7 +13,7 @@
 #include <operations/overlap_diagonal.hpp>
 #include <observables/current.hpp>
 #include <observables/dipole.hpp>
-#include <observables/forces.hpp>
+#include <observables/forces_stress.hpp>
 #include <perturbations/none.hpp>
 #include <systems/electrons.hpp>
 #include <real_time/crank_nicolson.hpp>