make nk non-optional

maki49 · Oct 16, 2024 · 68158c9 · 68158c9
1 parent 1c2e28c
commit 68158c9
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Showing 4 changed files with 7 additions and 7 deletions.
diff --git a/source/module_elecstate/module_dm/density_matrix.h b/source/module_elecstate/module_dm/density_matrix.h
@@ -49,9 +49,9 @@ class DensityMatrix
      *  (usually {nspin_global -> nspin_dm} = {1->1, 2->2, 4->1}, but sometimes 2->1 like in LR-TDDFT)
      * @param kvec_d direct coordinates of kpoints
      * @param nk number of k-points, not always equal to K_Vectors::get_nks()/nspin_dm.
-     * if remains default or large than kvec_d.size(), it will be set to kvec_d.size()
+     *               it will be set to kvec_d.size() if the value is invalid
      */
-    DensityMatrix(const Parallel_Orbitals* _paraV, const int nspin, const std::vector<ModuleBase::Vector3<double>>& kvec_d, const int nk = -1);
+    DensityMatrix(const Parallel_Orbitals* _paraV, const int nspin, const std::vector<ModuleBase::Vector3<double>>& kvec_d, const int nk);
 
     /**
      * @brief Constructor of class DensityMatrix for gamma-only calculation, where kvector is not required

diff --git a/source/module_elecstate/module_dm/test/test_dm_R_init.cpp b/source/module_elecstate/module_dm/test/test_dm_R_init.cpp
@@ -118,7 +118,7 @@ TEST_F(DMTest, DMInit1)
     // construct DM
     std::cout << "dim0: " << paraV->dim0 << "    dim1:" << paraV->dim1 << std::endl;
     std::cout << "nrow: " << paraV->nrow << "    ncol:" << paraV->ncol << std::endl;
-    elecstate::DensityMatrix<double, double> DM(paraV, nspin, kv->kvec_d);
+    elecstate::DensityMatrix<double, double> DM(paraV, nspin, kv->kvec_d, nks);
     // initialize this->_DMR
     Grid_Driver gd(0,0);
     DM.init_DMR(&gd, &ucell);
@@ -145,7 +145,7 @@ TEST_F(DMTest, DMInit2)
     // construct DM
     std::cout << "dim0: " << paraV->dim0 << "    dim1:" << paraV->dim1 << std::endl;
     std::cout << "nrow: " << paraV->nrow << "    ncol:" << paraV->ncol << std::endl;
-    elecstate::DensityMatrix<double, double> DM(paraV, nspin, kv->kvec_d);
+    elecstate::DensityMatrix<double, double> DM(paraV, nspin, kv->kvec_d, nks);
     // initialize Record_adj using Grid_Driver
     Grid_Driver gd(0,0);
     Record_adj ra;

diff --git a/source/module_elecstate/module_dm/test/test_dm_constructor.cpp b/source/module_elecstate/module_dm/test/test_dm_constructor.cpp
@@ -127,7 +127,7 @@ TEST_F(DMTest, DMConstructor_nspin1)
     std::cout << "dim0: " << paraV->dim0 << "    dim1:" << paraV->dim1 << std::endl;
     std::cout << "nrow: " << paraV->nrow << "    ncol:" << paraV->ncol << std::endl;
     int nspin = 1;
-    elecstate::DensityMatrix<double, double> DM(paraV, nspin, kv->kvec_d);
+    elecstate::DensityMatrix<double, double> DM(paraV, nspin, kv->kvec_d, nks);
     // compare
     EXPECT_EQ(DM.get_DMK_nks(), kv->get_nks());
     EXPECT_EQ(DM.get_DMK_nrow(), paraV->nrow);

diff --git a/source/module_elecstate/module_dm/test/test_dm_io.cpp b/source/module_elecstate/module_dm/test/test_dm_io.cpp
@@ -142,7 +142,7 @@ TEST_F(DMTest, DMConstructor1)
     int nspin = 1;
     // construct DM
     std::cout << paraV->nrow << paraV->ncol << std::endl;
-    elecstate::DensityMatrix<double, double> DM(paraV, nspin, kv->kvec_d);
+    elecstate::DensityMatrix<double, double> DM(paraV, nspin, kv->kvec_d, kv->get_nks());
     // read DMK
     std::string directory = "./support/";
     for (int is = 1; is <= nspin; ++is)
@@ -162,7 +162,7 @@ TEST_F(DMTest, DMConstructor1)
         }
     }
     // construct a new DM
-    elecstate::DensityMatrix<double, double> DM1(paraV, nspin, kv->kvec_d);
+    elecstate::DensityMatrix<double, double> DM1(paraV, nspin, kv->kvec_d, kv->get_nks());
     directory = "./support/output";
     for (int is = 1; is <= nspin; ++is)
     {