Merge pull request electronic-structure#244 from toxa81/develop

more organisation of files
mtaillefumier · Jul 26, 2018 · 85f0701 · 85f0701
2 parents fbb26ae + aaabdeb
commit 85f0701
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Showing 23 changed files with 2,373 additions and 2,372 deletions.
diff --git a/src/Band/band.hpp b/src/Band/band.hpp
@@ -26,7 +26,7 @@
 #define __BAND_HPP__
 
 #include "periodic_function.h"
-#include "k_point_set.h"
+#include "K_point/k_point_set.hpp"
 #include "Hamiltonian/hamiltonian.hpp"
 
 namespace sirius {

diff --git a/src/augmentation_operator.h → src/Density/augmentation_operator.hpp b/src/augmentation_operator.h → src/Density/augmentation_operator.hpp
@@ -1,4 +1,4 @@
-// Copyright (c) 2013-2017 Anton Kozhevnikov, Thomas Schulthess
+// Copyright (c) 2013-2018 Anton Kozhevnikov, Thomas Schulthess
 // All rights reserved.
 //
 // Redistribution and use in source and binary forms, with or without modification, are permitted provided that
@@ -17,13 +17,13 @@
 // CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
 // OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 
-/** \file augmentation_operator.h
+/** \file augmentation_operator.hpp
  *
  *  \brief Contains implementation of sirius::Augmentation_operator class.
  */
 
-#ifndef __AUGMENTATION_OPERATOR_H__
-#define __AUGMENTATION_OPERATOR_H__
+#ifndef __AUGMENTATION_OPERATOR_HPP__
+#define __AUGMENTATION_OPERATOR_HPP__
 
 #include "radial_integrals.h"
 
@@ -220,6 +220,7 @@ class Augmentation_operator
     }
 };
 
+/// Derivative of augmentation operator PW coefficients with respect to the Cartesian component of G-vector.
 class Augmentation_operator_gvec_deriv
 {
   private:

diff --git a/src/Density/density.hpp b/src/Density/density.hpp
@@ -26,7 +26,7 @@
 #define __DENSITY_HPP__
 
 #include "periodic_function.h"
-#include "k_point_set.h"
+#include "K_point/k_point_set.hpp"
 #include "simulation_context.h"
 #include "mixer.h"
 #include "field4d.hpp"

diff --git a/src/Geometry/force.hpp b/src/Geometry/force.hpp
@@ -26,12 +26,11 @@
 #ifndef __FORCE_HPP__
 #define __FORCE_HPP__
 
-#include "../simulation_context.h"
-#include "../periodic_function.h"
-#include "../augmentation_operator.h"
-#include "../Beta_projectors/beta_projectors.h"
-#include "../Beta_projectors/beta_projectors_gradient.h"
-//#include "../potential.h"
+#include "simulation_context.h"
+#include "periodic_function.h"
+#include "Density/augmentation_operator.hpp"
+#include "Beta_projectors/beta_projectors.h"
+#include "Beta_projectors/beta_projectors_gradient.h"
 #include "non_local_functor.hpp"
 
 namespace sirius {

diff --git a/src/Geometry/non_local_functor.hpp b/src/Geometry/non_local_functor.hpp
@@ -25,11 +25,10 @@
 #ifndef __NON_LOCAL_FUNCTOR_HPP__
 #define __NON_LOCAL_FUNCTOR_HPP__
 
-#include "../simulation_context.h"
-#include "../periodic_function.h"
-#include "../augmentation_operator.h"
-#include "../Beta_projectors/beta_projectors.h"
-//#include "../potential.h"
+#include "simulation_context.h"
+#include "periodic_function.h"
+#include "Density/augmentation_operator.hpp"
+#include "Beta_projectors/beta_projectors.h"
 
 namespace sirius {
 

diff --git a/src/Hamiltonian/hamiltonian.hpp b/src/Hamiltonian/hamiltonian.hpp
@@ -29,7 +29,7 @@
 #include "simulation_context.h"
 #include "Hubbard/hubbard.hpp"
 #include "Potential/potential.hpp"
-#include "k_point.h"
+#include "K_point/k_point.hpp"
 #include "local_operator.hpp"
 #include "non_local_operator.hpp"
 #include "memory_pool.hpp"

diff --git a/src/Hubbard/hubbard.hpp b/src/Hubbard/hubbard.hpp
@@ -4,12 +4,12 @@
 #include <cstdio>
 #include <cstdlib>
 #include "simulation_context.h"
-#include "k_point.h"
+#include "K_point/k_point.hpp"
 #include "wave_functions.hpp"
 #include "Hamiltonian/non_local_operator.hpp"
-#include "../Beta_projectors/beta_projectors.h"
-#include "../Beta_projectors/beta_projectors_gradient.h"
-#include "../Beta_projectors/beta_projectors_strain_deriv.h"
+#include "Beta_projectors/beta_projectors.h"
+#include "Beta_projectors/beta_projectors_gradient.h"
+#include "Beta_projectors/beta_projectors_strain_deriv.h"
 #include "radial_integrals.h"
 #include "mixer.h"