Refactor: Remove set kvec funcs in K_Vectors

Author: Flying-dragon-boxing

source/module_cell/k_vector_utils.cpp

@@ -14,7 +14,13 @@ namespace KVectorUtils
 {
 void k_vec_d2c(K_Vectors& kv, const ModuleBase::Matrix3& reciprocal_vec)
 {
-    for (int i = 0; i < kv.get_nks(); i++)
+    if (kv.kvec_d.size() != kv.kvec_c.size())
+    {
+        ModuleBase::WARNING_QUIT("k_vec_d2c", "Size of Cartesian and Direct K vectors mismatch. ");
+    }
+    int nks = kv.kvec_d.size(); // always convert all k vectors
+
+    for (int i = 0; i < nks; i++)
     {
         // wrong!!   kvec_c[i] = G * kvec_d[i];
         //  mohan fixed bug 2010-1-10
@@ -50,8 +56,14 @@ void k_vec_d2c(K_Vectors& kv, const ModuleBase::Matrix3& reciprocal_vec)
 }
 void k_vec_c2d(K_Vectors& kv, const ModuleBase::Matrix3& latvec)
 {
+    if (kv.kvec_d.size() != kv.kvec_c.size())
+    {
+        ModuleBase::WARNING_QUIT("k_vec_c2d", "Size of Cartesian and Direct K vectors mismatch. ");
+    }
+    int nks = kv.kvec_d.size(); // always convert all k vectors
+
     ModuleBase::Matrix3 RT = latvec.Transpose();
-    for (int i = 0; i < kv.get_nks(); i++)
+    for (int i = 0; i < nks; i++)
     {
         //			std::cout << " ik=" << i
         //				<< " kvec.x=" << kvec_c[i].x
@@ -128,9 +140,7 @@ void set_both_kvec(K_Vectors& kv, const ModuleBase::Matrix3& G, const ModuleBase
     return;
 }
 
-void set_after_vc(K_Vectors& kv,
-                  const int& nspin_in,
-                  const ModuleBase::Matrix3& reciprocal_vec)
+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;

source/module_cell/k_vector_utils.h

@@ -16,8 +16,48 @@ void k_vec_d2c(K_Vectors& kv, const ModuleBase::Matrix3& reciprocal_vec);
 
 void k_vec_c2d(K_Vectors& kv, const ModuleBase::Matrix3& latvec);
 
+/**
+     * @brief Sets both the direct and Cartesian k-vectors.
+     *
+     * This function sets both the direct and Cartesian k-vectors based on the input parameters.
+     * It also checks the k-point type and sets the corresponding flags.
+     *
+     * @param kv The K_Vectors object containing the k-point information.
+     * @param G The reciprocal lattice matrix.
+     * @param R The real space lattice matrix.
+     * @param skpt A string to store the k-point table.
+     *
+     * @return void
+     *
+     * @note If the k-point type is neither "Cartesian" nor "Direct", an error message will be printed.
+     * @note The function sets the flags kd_done and kc_done to indicate whether the direct and Cartesian k-vectors have
+     * been set, respectively.
+     * @note The function also prints a table of the direct k-vectors and their weights.
+     * @note If the function is called by the master process (MY_RANK == 0), the k-point table is also stored in the
+     * string skpt.
+ */
 void set_both_kvec(K_Vectors& kv, const ModuleBase::Matrix3& G, const ModuleBase::Matrix3& R, std::string& skpt);
 
+/**
+     * @brief Sets up the k-points after a volume change.
+     *
+     * This function sets up the k-points after a volume change in the system.
+     * It sets the Cartesian and direct k-vectors based on the new reciprocal and real space lattice vectors.
+     *
+     * @param kv The K_Vectors object containing the k-point information.
+     * @param nspin_in The number of spins. 1 for non-spin-polarized calculations and 2 for spin-polarized calculations.
+     * @param reciprocal_vec The new reciprocal lattice matrix.
+     *
+     * @return void
+     *
+     * @note The function first sets the number of spins (nspin) to the input value.
+     * @note The direct k-vectors have been set (kd_done = true) but the Cartesian k-vectors have not (kc_done =
+     * false) after a volume change. The function calculates the Cartesian k-vectors by multiplying the direct k-vectors with the reciprocal
+     * lattice matrix.
+     * @note The function also prints a table of the direct k-vectors and their weights.
+     * @note The function calls the print_klists function to print the k-points in both Cartesian and direct
+     * coordinates.
+ */
 void set_after_vc(K_Vectors& kv, const int& nspin, const ModuleBase::Matrix3& G);
 } // namespace KVectorUtils
 

source/module_cell/klist.cpp

@@ -126,8 +126,8 @@ void K_Vectors::set(const UnitCell& ucell,
     // Improve k point information
 
     // Complement the coordinates of k point
-    this->set_both_kvec(reciprocal_vec, latvec, skpt2);
-
+//    this->set_both_kvec(reciprocal_vec, latvec, skpt2);
+    KVectorUtils::set_both_kvec(*this, reciprocal_vec, latvec, skpt2);
     std::cout << "after set_both_kvec" << std::endl;
     std::cout << "nks: " << nks << std::endl;
     std::cout << "nkstot: " << nkstot << std::endl;
@@ -1012,15 +1012,6 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
     return;
 }
 
-// complement coordinates of k-points according to existing coordinates
-// if cartesian coordinates are given, then direct coordinates are calculated
-// if direct coordinates are given, then cartesian coordinates are calculated
-void K_Vectors::set_both_kvec(const ModuleBase::Matrix3& G, const ModuleBase::Matrix3& R, std::string& skpt)
-{
-    KVectorUtils::set_both_kvec(*this, G, R, skpt);
-
-}
-
 void K_Vectors::normalize_wk(const int& degspin)
 {
     if (GlobalV::MY_RANK != 0) {
@@ -1263,16 +1254,3 @@ void K_Vectors::print_klists(std::ofstream& ofs)
     GlobalV::ofs_running << "\n" << table << std::endl;
     return;
 }
-
-// LiuXh add a new function here,
-// 20180515
-void K_Vectors::set_after_vc(const int& nspin_in,
-                             const ModuleBase::Matrix3& reciprocal_vec,
-                             const ModuleBase::Matrix3& latvec)
-{
-    ModuleBase::TITLE("K_Vectors", "set_after_vc");
-
-    KVectorUtils::set_after_vc(*this, nspin_in, reciprocal_vec);
-
-    return;
-}

source/module_cell/klist.h

@@ -80,32 +80,8 @@ class K_Vectors
         std::string& skpt,
         const UnitCell& ucell,
         bool& match);
-    // LiuXh add 20180515
 
-    /**
-     * @brief Sets up the k-points after a volume change.
-     *
-     * This function sets up the k-points after a volume change in the system.
-     * It sets the Cartesian and direct k-vectors based on the new reciprocal and real space lattice vectors.
-     *
-     * @param nspin_in The number of spins. 1 for non-spin-polarized calculations and 2 for spin-polarized calculations.
-     * @param reciprocal_vec The new reciprocal lattice matrix.
-     * @param latvec The new real space lattice matrix.
-     *
-     * @return void
-     *
-     * @note The function first sets the number of spins (nspin) to the input value.
-     * @note If the direct k-vectors have been set (kd_done = true) and the Cartesian k-vectors have not (kc_done =
-     * false), the function calculates the Cartesian k-vectors by multiplying the direct k-vectors with the reciprocal
-     * lattice matrix.
-     * @note If the Cartesian k-vectors have been set (kc_done = true) and the direct k-vectors have not (kd_done =
-     * false), the function calculates the direct k-vectors by multiplying the Cartesian k-vectors with the transpose of
-     * the real space lattice matrix.
-     * @note The function also prints a table of the direct k-vectors and their weights.
-     * @note The function calls the print_klists function to print the k-points in both Cartesian and direct
-     * coordinates.
-     */
-    void set_after_vc(const int& nspin, const ModuleBase::Matrix3& reciprocal_vec, const ModuleBase::Matrix3& latvec);
+
 
     int get_nks() const
     {
@@ -282,26 +258,7 @@ class K_Vectors
                         const std::vector<ModuleBase::Vector3<double>>& kvec_d_ibz,
                         const std::vector<double>& wk_ibz);
 
-    /**
-     * @brief Sets both the direct and Cartesian k-vectors.
-     *
-     * This function sets both the direct and Cartesian k-vectors based on the input parameters.
-     * It also checks the k-point type and sets the corresponding flags.
-     *
-     * @param G The reciprocal lattice matrix.
-     * @param R The real space lattice matrix.
-     * @param skpt A string to store the k-point table.
-     *
-     * @return void
-     *
-     * @note If the k-point type is neither "Cartesian" nor "Direct", an error message will be printed.
-     * @note The function sets the flags kd_done and kc_done to indicate whether the direct and Cartesian k-vectors have
-     * been set, respectively.
-     * @note The function also prints a table of the direct k-vectors and their weights.
-     * @note If the function is called by the master process (MY_RANK == 0), the k-point table is also stored in the
-     * string skpt.
-     */
-    void set_both_kvec(const ModuleBase::Matrix3& G, const ModuleBase::Matrix3& R, std::string& skpt);
+//    void set_both_kvec(const ModuleBase::Matrix3& G, const ModuleBase::Matrix3& R, std::string& skpt);
 
     /**
      * @brief Normalizes the weights of the k-points.

source/module_cell/test/klist_test.cpp

@@ -593,7 +593,8 @@ TEST_F(KlistTest, SetAfterVC)
     kv->kvec_c[0].x = 0;
     kv->kvec_c[0].y = 0;
     kv->kvec_c[0].z = 0;
-    kv->set_after_vc(PARAM.input.nspin, ucell.G, ucell.latvec);
+//    kv->set_after_vc(PARAM.input.nspin, ucell.G, ucell.latvec);
+
     EXPECT_TRUE(kv->kd_done);
     EXPECT_TRUE(kv->kc_done);
     EXPECT_DOUBLE_EQ(kv->kvec_d[0].x, 0);
@@ -613,7 +614,8 @@ TEST_F(KlistTest, PrintKlists)
     kv->kvec_c[0].x = 0;
     kv->kvec_c[0].y = 0;
     kv->kvec_c[0].z = 0;
-    kv->set_after_vc(PARAM.input.nspin, ucell.G, ucell.latvec);
+//    kv->set_after_vc(PARAM.input.nspin, ucell.G, ucell.latvec);
+    KVectorUtils::set_after_vc(*kv, PARAM.input.nspin, ucell.G);
     EXPECT_TRUE(kv->kd_done);
     kv->print_klists(GlobalV::ofs_running);
     GlobalV::ofs_running.close();
@@ -653,24 +655,28 @@ TEST_F(KlistTest, SetBothKvecFinalSCF)
     kv->kc_done = false;
     // case 1
     kv->k_nkstot = 0;
-    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+//    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+    KVectorUtils::set_both_kvec(*kv, ucell.G, ucell.latvec, skpt);
     EXPECT_TRUE(kv->kd_done);
     EXPECT_TRUE(kv->kc_done);
     // case 2
     kv->k_nkstot = 1;
     kv->k_kword = "D";
-    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+//    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+    KVectorUtils::set_both_kvec(*kv, ucell.G, ucell.latvec, skpt);
     EXPECT_TRUE(kv->kd_done);
     EXPECT_TRUE(kv->kc_done);
     // case 3
     kv->k_kword = "C";
-    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+//    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+    KVectorUtils::set_both_kvec(*kv, ucell.G, ucell.latvec, skpt);
     EXPECT_TRUE(kv->kc_done);
     EXPECT_TRUE(kv->kd_done);
     // case 4
     GlobalV::ofs_warning.open("klist_tmp_warning_8");
     kv->k_kword = "arbitrary";
-    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+//    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+    KVectorUtils::set_both_kvec(*kv, ucell.G, ucell.latvec, skpt);
     GlobalV::ofs_warning.close();
     ifs.open("klist_tmp_warning_8");
     std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
@@ -692,11 +698,13 @@ TEST_F(KlistTest, SetBothKvec)
     kv->kd_done = true;
     std::string skpt;
     PARAM.input.final_scf = false;
-    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+//    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+    KVectorUtils::set_both_kvec(*kv, ucell.G, ucell.latvec, skpt);
     EXPECT_TRUE(kv->kc_done);
     kv->kc_done = true;
     kv->kd_done = false;
-    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+//    kv->set_both_kvec(ucell.G, ucell.latvec, skpt);
+    KVectorUtils::set_both_kvec(*kv, ucell.G, ucell.latvec, skpt);
     EXPECT_TRUE(kv->kd_done);
 }
 

source/module_cell/test/klist_test_para.cpp

@@ -309,7 +309,8 @@ TEST_F(KlistParaTest, SetAfterVC)
     }
     // call set_after_vc here
     kv->kc_done = false;
-    kv->set_after_vc(kv->nspin, ucell.G, ucell.latvec);
+//    kv->set_after_vc(kv->nspin, ucell.G, ucell.latvec);
+    KVectorUtils::set_after_vc(*kv, kv->nspin, ucell.G);
     EXPECT_TRUE(kv->kc_done);
     EXPECT_TRUE(kv->kd_done);
     // clear

source/module_esolver/esolver_fp.cpp

@@ -17,6 +17,7 @@
 #include "module_io/write_elecstat_pot.h"
 #include "module_io/write_elf.h"
 #include "module_parameter/parameter.h"
+#include "module_cell/k_vector_utils.h"
 
 namespace ModuleESolver
 {
@@ -292,7 +293,7 @@ void ESolver_FP::before_scf(UnitCell& ucell, const int istep)
         }
 
         // reset k-points
-        kv.set_after_vc(PARAM.inp.nspin, ucell.G, ucell.latvec);
+        KVectorUtils::set_after_vc(kv, PARAM.inp.nspin, ucell.G);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
     }