Merge branch 'deepmodeling:develop' into pchg_wf_param

deepmodeling · Sep 24, 2024 · 774840d · 774840d
2 parents 30a4141 + acb792d
commit 774840d
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Showing 45 changed files with 551 additions and 486 deletions.
diff --git a/source/module_base/global_file.cpp b/source/module_base/global_file.cpp
@@ -274,30 +274,4 @@ void ModuleBase::Global_File::close_all_log(const int rank, const bool out_alllo
 #endif
     return;
 }
-
-void ModuleBase::Global_File::delete_tmp_files()
-{
-    if (GlobalV::MY_RANK == 0)
-    {
-        for (int is = 0; is < PARAM.inp.nspin; ++is)
-        {
-            std::string tmp_chg_1 = PARAM.globalv.global_out_dir + "NOW_SPIN" + std::to_string(is + 1) + "_CHG.cube";
-            std::string tmp_chg_2 = PARAM.globalv.global_out_dir + "OLD1_SPIN" + std::to_string(is + 1) + "_CHG.cube";
-            std::string tmp_chg_3 = PARAM.globalv.global_out_dir + "OLD2_SPIN" + std::to_string(is + 1) + "_CHG.cube";
-
-            if (access(tmp_chg_1.c_str(), 0) == 0)
-            {
-                std::remove(tmp_chg_1.c_str());
-            }
-            if (access(tmp_chg_2.c_str(), 0) == 0)
-            {
-                std::remove(tmp_chg_2.c_str());
-            }
-            if (access(tmp_chg_3.c_str(), 0) == 0)
-            {
-                std::remove(tmp_chg_3.c_str());
-            }
-        }
-    }
-}
 }
diff --git a/source/module_base/global_file.h b/source/module_base/global_file.h
@@ -30,13 +30,7 @@ namespace Global_File
 	void make_dir_atom(const std::string &label);
 	void open_log ( std::ofstream &ofs, const std::string &fn, const std::string &calculation, const bool &restart);
 	void close_log( std::ofstream &ofs, const std::string &fn);
-	void close_all_log(const int rank, const bool out_alllog = false,const std::string &calculation = "md");
-
-    /**
-     * @brief delete tmperary files
-     *
-     */
-    void delete_tmp_files();
+    void close_all_log(const int rank, const bool out_alllog = false, const std::string& calculation = "md");
 }
 }
 #endif

diff --git a/source/module_base/sph_bessel_recursive.h b/source/module_base/sph_bessel_recursive.h
@@ -7,7 +7,7 @@
 #define SPH_BESSEL_RECURSIVE_H
 
 #include <vector>
-#include"stddef.h"
+#include<cstddef>
 
 namespace ModuleBase
 {
@@ -32,7 +32,7 @@ class Sph_Bessel_Recursive::D1
 
 private:
 	std::vector<std::vector<double>> jlx;		// jlx[l][x]
-	double dx;
+	double dx = 0.0;
 	bool finish_set_dx = false;
 
 	void cal_jlx_0( const int l_size );
@@ -56,7 +56,7 @@ class Sph_Bessel_Recursive::D2
 
 private:
 	std::vector<std::vector<std::vector<double>>> jlx;		// jlx[l][x1][x2]
-	double dx;
+	double dx = 0.0;
 	bool finish_set_dx = false;
 
 	void cal_jlx_0( const int l_size, const size_t ix1_size, const size_t ix2_size );

diff --git a/source/module_base/test/global_file_test.cpp b/source/module_base/test/global_file_test.cpp
@@ -157,26 +157,4 @@ TEST_F(GlobalFile,closealllog)
 		}
 		remove("running.log");
 		remove("warning.log");
-}
-
-TEST_F(GlobalFile, DeleteTmpFiles)
-{
-
-    std::string tmp_chg_1 = PARAM.sys.global_out_dir + "NOW_SPIN1_CHG.cube";
-    std::string tmp_chg_2 = PARAM.sys.global_out_dir + "OLD1_SPIN1_CHG.cube";
-    std::string tmp_chg_3 = PARAM.sys.global_out_dir + "OLD2_SPIN1_CHG.cube";
-    std::ofstream ofs1(tmp_chg_1.c_str());
-    std::ofstream ofs2(tmp_chg_2.c_str());
-    std::ofstream ofs3(tmp_chg_3.c_str());
-    ofs1.close();
-    ofs2.close();
-    ofs3.close();
-    EXPECT_TRUE(access(tmp_chg_1.c_str(), 0) == 0);
-    EXPECT_TRUE(access(tmp_chg_2.c_str(), 0) == 0);
-    EXPECT_TRUE(access(tmp_chg_3.c_str(), 0) == 0);
-
-    ModuleBase::Global_File::delete_tmp_files();
-    EXPECT_TRUE(access(tmp_chg_1.c_str(), 0) == -1);
-    EXPECT_TRUE(access(tmp_chg_2.c_str(), 0) == -1);
-    EXPECT_TRUE(access(tmp_chg_3.c_str(), 0) == -1);
 }
diff --git a/source/module_cell/cal_atoms_info.h b/source/module_cell/cal_atoms_info.h
@@ -0,0 +1,75 @@
+#ifndef CAL_ATOMS_INFO_H
+#define CAL_ATOMS_INFO_H
+#include "module_parameter/parameter.h"
+#include "unitcell.h"
+class CalAtomsInfo
+{
+  public:
+    CalAtomsInfo(){};
+    ~CalAtomsInfo(){};
+
+    /**
+     * @brief Calculate the atom information from pseudopotential to set Parameter
+     *
+     * @param atoms [in] Atom pointer
+     * @param ntype [in] number of atom types
+     * @param para [out] Parameter object
+     */
+    void cal_atoms_info(const Atom* atoms, const int& ntype, Parameter& para)
+    {
+        // calculate initial total magnetization when NSPIN=2
+        if (para.inp.nspin == 2 && !para.globalv.two_fermi)
+        {
+            for (int it = 0; it < ntype; ++it)
+            {
+                for (int ia = 0; ia < atoms[it].na; ++ia)
+                {
+                    GlobalV::nupdown += atoms[it].mag[ia];
+                }
+            }
+            GlobalV::ofs_running << " The readin total magnetization is " << GlobalV::nupdown << std::endl;
+        }
+
+        if (!para.inp.use_paw)
+        {
+            // decide whether to be USPP
+            for (int it = 0; it < ntype; ++it)
+            {
+                if (atoms[it].ncpp.tvanp)
+                {
+                    GlobalV::use_uspp = true;
+                }
+            }
+
+            // calculate the total number of local basis
+            GlobalV::NLOCAL = 0;
+            for (int it = 0; it < ntype; ++it)
+            {
+                const int nlocal_it = atoms[it].nw * atoms[it].na;
+                if (para.inp.nspin != 4)
+                {
+                    GlobalV::NLOCAL += nlocal_it;
+                }
+                else
+                {
+                    GlobalV::NLOCAL += nlocal_it * 2; // zhengdy-soc
+                }
+            }
+        }
+
+        // calculate the total number of electrons
+        cal_nelec(atoms, ntype, GlobalV::nelec);
+
+        // autoset and check GlobalV::NBANDS
+        std::vector<double> nelec_spin(2, 0.0);
+        if (para.inp.nspin == 2)
+        {
+            nelec_spin[0] = (GlobalV::nelec + GlobalV::nupdown) / 2.0;
+            nelec_spin[1] = (GlobalV::nelec - GlobalV::nupdown) / 2.0;
+        }
+        cal_nbands(GlobalV::nelec, GlobalV::NLOCAL, nelec_spin, GlobalV::NBANDS);
+
+        return;
+    }
+};
+#endif
diff --git a/source/module_cell/module_neighbor/test/prepare_unitcell.h b/source/module_cell/module_neighbor/test/prepare_unitcell.h
@@ -252,8 +252,8 @@ UcellTestPrepare::UcellTestPrepare(std::string latname_in,
 	coor_type(coor_type_in),
 	coordinates(coordinates_in)
 {
-	mbl = {0};
-	velocity = {0};
+	mbl = std::valarray<double>(0.0, coordinates_in.size());
+	velocity = std::valarray<double>(0.0, coordinates_in.size());
 }
 
 UcellTestPrepare::UcellTestPrepare(std::string latname_in,

diff --git a/source/module_cell/test/prepare_unitcell.h b/source/module_cell/test/prepare_unitcell.h
@@ -251,8 +251,8 @@ UcellTestPrepare::UcellTestPrepare(std::string latname_in,
 	coor_type(coor_type_in),
 	coordinates(coordinates_in)
 {
-	mbl = {0};
-	velocity = {0};
+	mbl = std::valarray<double>(0.0, coordinates_in.size());
+	velocity = std::valarray<double>(0.0, coordinates_in.size());
 }
 
 UcellTestPrepare::UcellTestPrepare(std::string latname_in,

diff --git a/source/module_cell/test/support/mock_unitcell.cpp b/source/module_cell/test/support/mock_unitcell.cpp
@@ -124,5 +124,5 @@ void UnitCell::setup(const std::string& latname_in,
                      const int& lmaxmax_in,
                      const bool& init_vel_in,
                      const std::string& fixed_axes_in) {}
-void UnitCell::cal_nelec(double& nelec) {}
+void cal_nelec(const Atom* atoms, const int& ntype, double& nelec) {}
 void UnitCell::compare_atom_labels(std::string label1, std::string label2) {}