Refactor

Author: Flying-dragon-boxing

source/module_cell/k_vector_utils.cpp

@@ -0,0 +1,158 @@
+//
+// Created by rhx on 25-6-3.
+//
+#include "k_vector_utils.h"
+
+#include "klist.h"
+#include "module_base/global_variable.h"
+#include "module_base/matrix3.h"
+
+#include <module_base/formatter.h>
+#include <module_parameter/parameter.h>
+
+namespace KVectorUtils
+{
+void k_vec_d2c(K_Vectors& kv, const ModuleBase::Matrix3& reciprocal_vec)
+{
+    for (int i = 0; i < kv.get_nks(); i++)
+    {
+        // wrong!!   kvec_c[i] = G * kvec_d[i];
+        //  mohan fixed bug 2010-1-10
+        if (std::abs(kv.kvec_d[i].x) < 1.0e-10)
+        {
+            kv.kvec_d[i].x = 0.0;
+        }
+        if (std::abs(kv.kvec_d[i].y) < 1.0e-10)
+        {
+            kv.kvec_d[i].y = 0.0;
+        }
+        if (std::abs(kv.kvec_d[i].z) < 1.0e-10)
+        {
+            kv.kvec_d[i].z = 0.0;
+        }
+
+        kv.kvec_c[i] = kv.kvec_d[i] * reciprocal_vec;
+
+        // mohan add2012-06-10
+        if (std::abs(kv.kvec_c[i].x) < 1.0e-10)
+        {
+            kv.kvec_c[i].x = 0.0;
+        }
+        if (std::abs(kv.kvec_c[i].y) < 1.0e-10)
+        {
+            kv.kvec_c[i].y = 0.0;
+        }
+        if (std::abs(kv.kvec_c[i].z) < 1.0e-10)
+        {
+            kv.kvec_c[i].z = 0.0;
+        }
+    }
+}
+void k_vec_c2d(K_Vectors& kv, const ModuleBase::Matrix3& latvec)
+{
+    ModuleBase::Matrix3 RT = latvec.Transpose();
+    for (int i = 0; i < kv.get_nks(); i++)
+    {
+        //			std::cout << " ik=" << i
+        //				<< " kvec.x=" << kvec_c[i].x
+        //				<< " kvec.y=" << kvec_c[i].y
+        //				<< " kvec.z=" << kvec_c[i].z << std::endl;
+        // wrong!            kvec_d[i] = RT * kvec_c[i];
+        // mohan fixed bug 2011-03-07
+        kv.kvec_d[i] = kv.kvec_c[i] * RT;
+    }
+}
+
+void set_both_kvec(K_Vectors& kv, const ModuleBase::Matrix3& G, const ModuleBase::Matrix3& R, std::string& skpt)
+{
+    if (PARAM.inp.final_scf) // Todo: Any way to avoid directly using input variables?
+    {
+        if (kv.k_nkstot == 0)
+        {
+            kv.kd_done = true;
+            kv.kc_done = false;
+        }
+        else
+        {
+            if (kv.k_kword == "Cartesian" || kv.k_kword == "C")
+            {
+                kv.kc_done = true;
+                kv.kd_done = false;
+            }
+            else if (kv.k_kword == "Direct" || kv.k_kword == "D")
+            {
+                kv.kd_done = true;
+                kv.kc_done = false;
+            }
+            else
+            {
+                GlobalV::ofs_warning << " Error : neither Cartesian nor Direct kpoint." << std::endl;
+            }
+        }
+    }
+
+    // set cartesian k vectors.
+    if (!kv.kc_done && kv.kd_done)
+    {
+        KVectorUtils::k_vec_d2c(kv, G);
+        kv.kc_done = true;
+    }
+
+    // set direct k vectors
+    else if (kv.kc_done && !kv.kd_done)
+    {
+        KVectorUtils::k_vec_c2d(kv, R);
+        kv.kd_done = true;
+    }
+    std::string table;
+    table += " K-POINTS DIRECT COORDINATES\n";
+    table += FmtCore::format("%8s%12s%12s%12s%8s\n", "KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT");
+    for (int i = 0; i < kv.get_nkstot(); i++)
+    {
+        table += FmtCore::format("%8d%12.8f%12.8f%12.8f%8.4f\n",
+                                 i + 1,
+                                 kv.kvec_d[i].x,
+                                 kv.kvec_d[i].y,
+                                 kv.kvec_d[i].z,
+                                 kv.wk[i]);
+    }
+    GlobalV::ofs_running << table << std::endl;
+    if (GlobalV::MY_RANK == 0)
+    {
+        std::stringstream ss;
+        ss << " " << std::setw(40) << "nkstot now"
+           << " = " << kv.get_nkstot() << std::endl;
+        ss << table << std::endl;
+        skpt = ss.str();
+    }
+    return;
+}
+
+void set_after_vc(K_Vectors& kv,
+                  const int& nspin_in,
+                  const ModuleBase::Matrix3& reciprocal_vec)
+{
+    GlobalV::ofs_running << "\n SETUP K-POINTS" << std::endl;
+    kv.nspin = nspin_in;
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "nspin", kv.nspin);
+
+    // set cartesian k vectors.
+    KVectorUtils::k_vec_d2c(kv, reciprocal_vec);
+
+    std::string table;
+    table += "K-POINTS DIRECT COORDINATES\n";
+    table += FmtCore::format("%8s%12s%12s%12s%8s\n", "KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT");
+    for (int i = 0; i < kv.get_nks(); i++)
+    {
+        table += FmtCore::format("%8d%12.8f%12.8f%12.8f%8.4f\n",
+                                 i + 1,
+                                 kv.kvec_d[i].x,
+                                 kv.kvec_d[i].y,
+                                 kv.kvec_d[i].z,
+                                 kv.wk[i]);
+    }
+    GlobalV::ofs_running << table << std::endl;
+
+    kv.print_klists(GlobalV::ofs_running);
+}
+} // namespace KVectorUtils

source/module_cell/k_vector_utils.h

@@ -0,0 +1,24 @@
+//
+// Created by rhx on 25-6-3.
+//
+
+#ifndef K_VECTOR_UTILS_H
+#define K_VECTOR_UTILS_H
+
+#include "module_base/global_variable.h"
+#include "module_base/matrix3.h"
+
+class K_Vectors;
+
+namespace KVectorUtils
+{
+void k_vec_d2c(K_Vectors& kv, const ModuleBase::Matrix3& reciprocal_vec);
+
+void k_vec_c2d(K_Vectors& kv, const ModuleBase::Matrix3& latvec);
+
+void set_both_kvec(K_Vectors& kv, const ModuleBase::Matrix3& G, const ModuleBase::Matrix3& R, std::string& skpt);
+
+void set_after_vc(K_Vectors& kv, const int& nspin, const ModuleBase::Matrix3& G);
+} // namespace KVectorUtils
+
+#endif // K_VECTOR_UTILS_H