Add new option

RemiHelleboid · Apr 7, 2023 · 9ca7d98 · 9ca7d98
1 parent 67dc60f
commit 9ca7d98
Show file tree

Hide file tree

Showing 4 changed files with 23 additions and 13 deletions.
diff --git a/apps/BandsOnBZ.cpp b/apps/BandsOnBZ.cpp
@@ -33,6 +33,7 @@ int main(int argc, char* argv[]) {
                                                10,
                                                "int");
     TCLAP::SwitchArg arg_enable_nonlocal_correction("C", "nonlocal-correction", "Enable the non-local-correction for the EPM model", false);
+    TCLAP::SwitchArg arg_cond_band_zero("z", "MinCondZero", "Shift the conduction band minimum to 0 eV", false);
     TCLAP::ValueArg<int> arg_nb_threads("j", "nthreads", "number of threads to use.", false, 1, "int");
     cmd.add(arg_mesh_file);
     cmd.add(arg_material);
@@ -41,6 +42,9 @@ int main(int argc, char* argv[]) {
     cmd.add(arg_nearest_neighbors);
     cmd.add(arg_nb_threads);
     cmd.add(arg_enable_nonlocal_correction);
+    cmd.add(arg_cond_band_zero);
+
+
 
     cmd.parse(argc, argv);
 
@@ -74,7 +78,8 @@ int main(int argc, char* argv[]) {
     } else {
         my_bandstructure.Compute();
     }
-    my_bandstructure.AdjustValues();
+    my_bandstructure.AdjustValues(arg_cond_band_zero.getValue());
+
 
     auto end              = std::chrono::high_resolution_clock::now();
     auto total_time_count = std::chrono::duration_cast<std::chrono::milliseconds>(end - start).count();

diff --git a/apps/mpi_BandsOnBZ.cpp b/apps/mpi_BandsOnBZ.cpp
@@ -71,6 +71,7 @@ int main(int argc, char* argv[]) {
                                                10,
                                                "int");
     TCLAP::SwitchArg arg_enable_nonlocal_correction("C", "nonlocal-correction", "Enable the non-local-correction for the EPM model", false);
+    TCLAP::SwitchArg arg_cond_band_zero("z", "MinCondZero", "Shift the conduction band minimum to 0 eV", false);
     TCLAP::ValueArg<int> arg_nb_threads("j", "nthreads", "number of threads to use.", false, 1, "int");
     cmd.add(arg_mesh_file);
     cmd.add(arg_material);
@@ -79,6 +80,7 @@ int main(int argc, char* argv[]) {
     cmd.add(arg_nearest_neighbors);
     cmd.add(arg_nb_threads);
     cmd.add(arg_enable_nonlocal_correction);
+    cmd.add(arg_cond_band_zero);
 
     cmd.parse(argc, argv);
 
@@ -169,7 +171,7 @@ int main(int argc, char* argv[]) {
     EmpiricalPseudopotential::BandStructure my_bandstructure;
     my_bandstructure.Initialize(mat, my_options.nrLevels, Chunk_list_k_points, my_options.nearestNeighbors, enable_nonlocal_correction);
     my_bandstructure.Compute();
-    my_bandstructure.AdjustValues();
+    my_bandstructure.AdjustValues(arg_cond_band_zero.getValue());
 
     std::vector<double> chunk_list_energies(counts_element_per_process[process_rank] * my_options.nrLevels);
     for (int i = 0; i < counts_element_per_process[process_rank]; ++i) {

diff --git a/src/EPP/BandStructure.cpp b/src/EPP/BandStructure.cpp
@@ -14,7 +14,6 @@
 
 namespace EmpiricalPseudopotential {
 
-
 std::string BandStructure::get_path_as_string() const {
     std::string path = "";
     for (const auto& point : m_path) {
@@ -155,7 +154,7 @@ void BandStructure::Compute_parallel(int nb_threads) {
     m_computation_time_s = std::chrono::duration_cast<std::chrono::seconds>(end - start).count();
 }
 
-double BandStructure::AdjustValues() {
+double BandStructure::AdjustValues(bool minConductionBandToZero) {
     double maxValValence;
     double minValConduction;
 
@@ -165,11 +164,17 @@ double BandStructure::AdjustValues() {
         band_gap = minValConduction - maxValValence;
     }
 
-    // adjust values to a guessed zero
-    for (auto& p : m_results)
-        for (auto& v : p) {
-            v -= maxValValence;
+    for (std::size_t idx_k = 0; idx_k < m_results.size(); ++idx_k) {
+        for (std::size_t idx_band = 0; idx_band < m_results[idx_k].size(); ++idx_band) {
+            if (idx_band < 4) {
+                m_results[idx_k][idx_band] -= maxValValence;
+            } else if (minConductionBandToZero) {
+                m_results[idx_k][idx_band] -= minValConduction;
+            } else {
+                m_results[idx_k][idx_band] -= maxValValence;
+            }
         }
+    }
 
     return band_gap;
 }
@@ -274,13 +279,11 @@ std::string BandStructure::path_band_filename() const {
             path_string += point;
         }
     }
-    std::string filename = "EPM_" + m_material.get_name() + "_nb_bands_" + std::to_string(m_results.front().size()) + "_path_" + path_string +
-                           "_size_basis_" + std::to_string(basisVectors.size());
+    std::string filename = "EPM_" + m_material.get_name() + "_nb_bands_" + std::to_string(m_results.front().size()) + "_path_" +
+                           path_string + "_size_basis_" + std::to_string(basisVectors.size());
     return filename;
 }
 
-
-
 void export_vector_bands_result_in_file(const std::string& filename, std::vector<std::vector<double>> results) {
     std::cout << "Exporting band structure to file:     " << filename << std::endl;
     std::ofstream file(filename);

diff --git a/src/EPP/BandStructure.h b/src/EPP/BandStructure.h
@@ -52,7 +52,7 @@ class BandStructure {
     unsigned int                    GetPointsNumber() const { return static_cast<unsigned int>(m_kpoints.size()); }
     void                            Compute();
     void                            Compute_parallel(int nb_threads);
-    double                          AdjustValues();
+    double                          AdjustValues(bool minConductionBandToZero=false);
 
     void        print_results() const;
     std::string path_band_filename() const;