update mag

Author: mohanchen

source/module_elecstate/module_dm/test/prepare_unitcell.h

@@ -74,14 +74,14 @@ class UcellTestPrepare
         static UnitCell ucell;
         ucell.setup(this->latname, this->ntype, this->lmaxmax, this->init_vel, this->fixed_axes);
 
-        delete[] ucell.magnet.start_magnetization; // mag set here
+        delete[] ucell.magnet.start_mag; // mag set here
 
         ucell.atom_label.resize(ucell.ntype);
 		ucell.atom_mass.resize(ucell.ntype);
 		ucell.pseudo_fn.resize(ucell.ntype);
 		ucell.pseudo_type.resize(ucell.ntype);
         ucell.orbital_fn.resize(ucell.ntype);
-        ucell.magnet.start_magnetization = new double[ucell.ntype]; // mag set here
+        ucell.magnet.start_mag = new double[ucell.ntype]; // mag set here
         ucell.magnet.ux_[0] = 0.0;                                  // ux_ set here
         ucell.magnet.ux_[1] = 0.0;
         ucell.magnet.ux_[2] = 0.0;
@@ -92,7 +92,7 @@ class UcellTestPrepare
             ucell.pseudo_fn[it] = this->pp_files[it];
             ucell.pseudo_type[it] = this->pp_types[it];
             ucell.orbital_fn[it] = this->orb_files[it];
-            ucell.magnet.start_magnetization[it] = 0.0; // mag set here
+            ucell.magnet.start_mag[it] = 0.0; // mag set here
         }
         // lattice info
         ucell.lat0 = this->lat0;

source/module_elecstate/module_dm/test/test_dm_io.cpp

@@ -23,13 +23,13 @@ LCAO_Orbitals::~LCAO_Orbitals()
 #endif
 Magnetism::Magnetism()
 {
-    this->tot_magnetization = 0.0;
-    this->abs_magnetization = 0.0;
-    this->start_magnetization = nullptr;
+    this->tot_mag = 0.0;
+    this->abs_mag = 0.0;
+    this->start_mag = nullptr;
 }
 Magnetism::~Magnetism()
 {
-    delete[] this->start_magnetization;
+    delete[] this->start_mag;
 }
 
 #include "module_cell/klist.h"

source/module_hamilt_lcao/module_hcontainer/test/prepare_unitcell.h

@@ -72,14 +72,14 @@ class UcellTestPrepare
 		this->ntype = this->elements.size();
         static UnitCell ucell;
         ucell.setup(this->latname, this->ntype, this->lmaxmax, this->init_vel, this->fixed_axes);
-        delete[] ucell.magnet.start_magnetization; // mag set here
+        delete[] ucell.magnet.start_mag; // mag set here
         ucell.atom_label.resize(ucell.ntype);
 		ucell.atom_mass.resize(ucell.ntype);
 		ucell.pseudo_fn.resize(ucell.ntype);
 		ucell.pseudo_type.resize(ucell.ntype);
 
         ucell.orbital_fn.resize(ucell.ntype);
-        ucell.magnet.start_magnetization = new double[ucell.ntype]; // mag set here
+        ucell.magnet.start_mag = new double[ucell.ntype]; // mag set here
         ucell.magnet.ux_[0] = 0.0;                                  // ux_ set here
         ucell.magnet.ux_[1] = 0.0;
         ucell.magnet.ux_[2] = 0.0;
@@ -90,7 +90,7 @@ class UcellTestPrepare
             ucell.pseudo_fn[it] = this->pp_files[it];
             ucell.pseudo_type[it] = this->pp_types[it];
             ucell.orbital_fn[it] = this->orb_files[it];
-            ucell.magnet.start_magnetization[it] = 0.0; // mag set here
+            ucell.magnet.start_mag[it] = 0.0; // mag set here
         }
         // lattice info
         ucell.lat0 = this->lat0;

source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp

@@ -24,13 +24,13 @@ LCAO_Orbitals::~LCAO_Orbitals()
 #endif
 Magnetism::Magnetism()
 {
-    this->tot_magnetization = 0.0;
-    this->abs_magnetization = 0.0;
-    this->start_magnetization = nullptr;
+    this->tot_mag = 0.0;
+    this->abs_mag = 0.0;
+    this->start_mag = nullptr;
 }
 Magnetism::~Magnetism()
 {
-    delete[] this->start_magnetization;
+    delete[] this->start_mag;
 }
 // mocke functions
 

source/module_io/nscf_band.cpp

@@ -5,7 +5,9 @@
 #include "module_base/tool_title.h"
 #include "module_base/formatter.h"
 
+#ifdef __MPI
 #include <mpi.h>
+#endif
 
 void ModuleIO::nscf_band(
     const int &is,

source/module_io/nscf_fermi_surf.cpp

@@ -4,7 +4,9 @@
 #include "module_base/global_variable.h"
 #include "module_base/timer.h"
 
+#ifdef __MPI
 #include <mpi.h>
+#endif
 
 void ModuleIO::nscf_fermi_surface(const std::string &out_band_dir,
 	const int &nband,

source/module_io/output_log.cpp

@@ -6,7 +6,10 @@
 #include "module_base/global_variable.h"
 
 #include "module_base/parallel_comm.h"
+
+#ifdef __MPI
 #include <mpi.h>
+#endif
 
 namespace ModuleIO
 {

source/module_io/test/bessel_basis_test.cpp

@@ -21,6 +21,11 @@
 #endif
 #include "gtest/gtest.h"
 
+
+#ifdef __MPI
+#include <mpi.h>
+#endif
+
 /// @brief Simpson integral
 /// @attention this function is a COMPLETE version, but there is no improvement in performance.
 /// @param x variable stored in a vector

source/module_io/test/cif_io_test.cpp

@@ -5,6 +5,10 @@
 #include "module_base/formatter.h"
 #include <fstream>
 
+#ifdef __MPI
+#include <mpi.h>
+#endif
+
 /**
  * this is the unittest for ABACUS i/o interface with Crystal Information File (CIF) format.
  * 
@@ -408,4 +412,4 @@ int main(int argc, char** argv)
     MPI_Finalize();
 #endif
     return ret;
-}
+}

source/module_io/test/io_dmk_test.cpp

@@ -21,11 +21,11 @@ LCAO_Orbitals::LCAO_Orbitals() {}
 LCAO_Orbitals::~LCAO_Orbitals() {}
 #endif
 Magnetism::Magnetism() {
-    this->tot_magnetization = 0.0;
-    this->abs_magnetization = 0.0;
-    this->start_magnetization = nullptr;
+    this->tot_mag = 0.0;
+    this->abs_mag = 0.0;
+    this->start_mag = nullptr;
 }
-Magnetism::~Magnetism() { delete[] this->start_magnetization; }
+Magnetism::~Magnetism() { delete[] this->start_mag; }
 
 /************************************************
  *  unit test of read_dmk and write_dmk
@@ -228,4 +228,4 @@ int main(int argc, char** argv)
     MPI_Finalize();
     return result;
 }
-#endif
+#endif