Reconstruction

CMakeLists.txt

@@ -112,6 +112,7 @@ add_executable(${ABACUS_BIN_NAME}
 target_link_libraries(${ABACUS_BIN_NAME}
     base
     cell
+    symmetry
     md
     neighbor
     orb

source/module_md/run_md.cpp

@@ -60,7 +60,7 @@ void Run_md::ai_md_line(void)
     // symmetry analysis should be performed every time the cell is changed
     if (Symmetry::symm_flag)
     {
-        symm.analy_sys();
+        symm.analy_sys(ucell, out);
         DONE(ofs_running, "SYMMETRY");
     }
 

source/module_symmetry/CMakeLists.txt

@@ -1,5 +1,5 @@
 add_library(
-    base
+    symmetry
     OBJECT
     symm_other.cpp
     symmetry_basic.cpp

source/module_symmetry/symm_other.h

@@ -1,8 +1,9 @@
 #ifndef SYMM_OTHER_H
 #define SYMM_OTHER_H
 
-#include "../src_pw/tools.h"
-
+//#include "../src_pw/tools.h"
+#include "../module_base/vector3.h"
+#include "../module_base/global_function.h"
 namespace Symm_Other
 {
 	void print1(const int &ibrav, const double *cel_const);

source/module_symmetry/symmetry.cpp

@@ -1,7 +1,7 @@
 #include <memory>
 #include "symmetry.h"
-#include "../src_pw/global.h"
-#include "symm_other.h"
+//#include "../src_pw/global.h"
+//#include "symm_other.h"
 
 Symmetry::Symmetry()
 {
@@ -18,7 +18,7 @@ Symmetry::~Symmetry()
 bool Symmetry::symm_flag=false;
 
 
-void Symmetry::analy_sys(void)
+void Symmetry::analy_sys(const UnitCell_pseudo &ucell, const output &out)
 {
     if (available == false) return;
     TITLE("Symmetry","init");
@@ -109,7 +109,7 @@ void Symmetry::analy_sys(void)
     s3 = a3;
 
     // find the lattice type accordiing to lattice vectors.
-    this->lattice_type(a1,a2,a3,ibrav,cel_const,ilattname);
+    this->lattice_type(a1,a2,a3,ibrav,cel_const,ilattname, ucell);
   //      cout << "a1 = " << a1.x << " " << a1.y << " " << a1.z <<endl;
   //      cout << "a1 = " << a2.x << " " << a2.y << " " << a2.z <<endl;
   //      cout << "a1 = " << a3.x << " " << a3.y << " " << a3.z <<endl;
@@ -489,7 +489,8 @@ void Symmetry::lattice_type(
     Vector3<double> &v3,
     int &brav,
     double *cel_const,
-    string &bravname
+    string &bravname,
+    const UnitCell_pseudo &ucell
 )
 {
     TITLE("Symmetry","lattice_type");
@@ -837,8 +838,8 @@ void Symmetry::change_lattice(void)
     }
     return;
 }
-
-void Symmetry::pricell(void)
+/*
+void Symmetry::pricell(const UnitCell_pseudo &ucell)
 {
     //detect the generating cell (primitive cell) of a supercell
     if (test_symmetry) TITLE("Symmetry","pricell");
@@ -1074,12 +1075,12 @@ void Symmetry::pricell(void)
     double celvolume = 0;
     double pcelvolume = 0.0;
 
-    this->lattice_type(p1, p2, p3, pbrav, pcel_const, plattname);
+    this->lattice_type(p1, p2, p3, pbrav, pcel_const, plattname, ucell);
 
     pcelvolume = std::fabs( Symm_Other::celvol(p1,p2,p3) );
 	OUT(ofs_running,"pcelvolume",pcelvolume);
 
-    this->lattice_type(a1, a2, a3, ibrav, cel_const, ilattname);
+    this->lattice_type(a1, a2, a3, ibrav, cel_const, ilattname, ucell);
 
     celvolume = std::fabs( Symm_Other::celvol(a1, a2, a3) );
 	OUT(ofs_running,"celvolume",celvolume);
@@ -1117,7 +1118,7 @@ void Symmetry::pricell(void)
     }
     //cout<<"pricell ends!"<<endl;
     return;
-}
+}*/
 
 
 void Symmetry::getgroup(int &nrot, int &nrotk)
@@ -1504,7 +1505,7 @@ void Symmetry::rho_symmetry( double *rho,
     timer::tick("Symmetry","rho_symmetry");
 }
 
-void Symmetry::force_symmetry(matrix &force , double* pos)   // pengfei 2016-12-20
+void Symmetry::force_symmetry(matrix &force , double* pos, const UnitCell_pseudo &ucell)   // pengfei 2016-12-20
 {
 	TITLE("Symmetry","force_symmetry");
 	double *protpos;
@@ -1584,7 +1585,7 @@ void Symmetry::force_symmetry(matrix &force , double* pos)   // pengfei 2016-12-
 	return;
 }
 
-void Symmetry::stress_symmetry(matrix& sigma)   //zhengdy added 2017
+void Symmetry::stress_symmetry(matrix& sigma, const UnitCell_pseudo &ucell)   //zhengdy added 2017
 {
 	double *tot_sigma, *temp;
 	tot_sigma = new double[9];

source/module_symmetry/symmetry.h

@@ -1,8 +1,8 @@
 #ifndef SYMMETRY_H
 #define SYMMETRY_H
 
-#include "../src_pw/tools.h"
-#include "../module_cell/unitcell.h"
+//#include "../src_pw/tools.h"
+#include "../module_cell/unitcell_pseudo.h"
 #include "symmetry_basic.h"
 
 class Symmetry : public Symmetry_Basic
@@ -15,7 +15,7 @@ class Symmetry : public Symmetry_Basic
 	// mohan add 2021-02-21
 	static bool symm_flag;
 
-	void analy_sys();
+	void analy_sys(const UnitCell_pseudo &ucell, const output &out);
 	bool available;
 
 	Vector3<double> s1, s2, s3;
@@ -68,7 +68,7 @@ class Symmetry : public Symmetry_Basic
 	int standard_lat(Vector3<double> &a,Vector3<double> &b,Vector3<double> &c,double *celconst );
 
 	void lattice_type(Vector3<double> &v1,Vector3<double> &v2,Vector3<double> &v3, 
-			int &ibrav,double *cel_const,string &bravname);
+			int &ibrav,double *cel_const,string &bravname, const UnitCell_pseudo &ucell);
 
 	void recip(
 			const double a,
@@ -83,12 +83,12 @@ class Symmetry : public Symmetry_Basic
 	void change_lattice(void);
 
 	// check if the input cell is a primitive cell.
-	void pricell(void);
+	//void pricell(const UnitCell_pseudo &ucell);
 	void getgroup(int &nrot, int &nrotk);
 	void checksym(Matrix3 &s, Vector3<double> &gtrans, double *pos);
 	void rho_symmetry(double *rho, const int &nr1, const int &nr2, const int &nr3);
-	void force_symmetry(matrix &force, double* pos);
-	void stress_symmetry(matrix &sigma);
+	void force_symmetry(matrix &force, double* pos, const UnitCell_pseudo &ucell);
+	void stress_symmetry(matrix &sigma, const UnitCell_pseudo &ucell);
 	void write();
 
 	void print_pos(const double* pos, const int &nat);

source/module_symmetry/symmetry_basic.cpp

@@ -3,9 +3,9 @@
 // DATE : 2007-9
 //==========================================================
 #include "symmetry.h"
-#include "../src_pw/global.h"
+//#include "../src_pw/global.h"
 #include "../module_base/mymath.h"
-#include "symm_other.h"
+//#include "symm_other.h"
 
 Symmetry_Basic::Symmetry_Basic()
 {

source/module_symmetry/symmetry_basic.h

@@ -4,9 +4,12 @@
 //==========================================================
 #ifndef SYMMETRY_BASIC_H
 #define SYMMETRY_BASIC_H
-#include "../src_pw/tools.h"
-#include "symmetry_basic.h"
-
+//#include "../src_pw/tools.h"
+//#include "symmetry_basic.h"
+#include "symm_other.h"
+#include "../module_base/mymath.h"
+#include "../module_base/ylm.h"
+#include "../module_base/matrix3.h"
 class Symmetry_Basic
 {
 	public:

source/module_symmetry/symmetry_rho.cpp

@@ -1,5 +1,5 @@
 #include "symmetry_rho.h"
-#include "../src_pw/global.h"
+//#include "../src_pw/global.h"
 
 Symmetry_rho::Symmetry_rho()
 {
@@ -11,22 +11,22 @@ Symmetry_rho::~Symmetry_rho()
 
 }
 
-void Symmetry_rho::begin(const int &spin_now) const
+void Symmetry_rho::begin(const int &spin_now, const Charge_Broyden &CHR, const PW_Basis &pw, const Parallel_Grid &Pgrid, const Symmetry &symm) const
 {
 	assert(spin_now < 4);//added by zhengdy-soc
 
 	if(!Symmetry::symm_flag) return;
 #ifdef __MPI
 	// parallel version
-	psymm(CHR.rho[spin_now]);
+	psymm(CHR.rho[spin_now], pw, Pgrid, symm);
 #else
 	// series version.
 	symm.rho_symmetry(CHR.rho[spin_now], pw.ncx, pw.ncy, pw.ncz);
 #endif
 	return;
 }
 
-void Symmetry_rho::psymm(double* rho_part) const
+void Symmetry_rho::psymm(double* rho_part, const PW_Basis &pw, const Parallel_Grid &Pgrid, const Symmetry &symm) const
 {
 #ifdef __MPI
 	// (1) reduce all rho from the first pool.

source/module_symmetry/symmetry_rho.h

@@ -1,5 +1,8 @@
 #ifndef SYMMETRY_RHO_H
 #define SYMMETRY_RHO_H
+#include "../src_pw/charge_broyden.h"
+#include "../src_pw/pw_basis.h"
+#include "../src_parallel/parallel_grid.h"
 
 #include "symmetry.h"
 
@@ -9,11 +12,11 @@ class Symmetry_rho
 	Symmetry_rho();
 	~Symmetry_rho();
 
-	void begin(const int &spin_now) const;
+	void begin(const int &spin_now, const Charge_Broyden &CHR, const PW_Basis &pw, const Parallel_Grid &Pgrid, const Symmetry &symm) const;
 
 	private:
 
-	void psymm(double *rho_part) const;
+	void psymm(double *rho_part, const PW_Basis &pw, const Parallel_Grid &Pgrid, const Symmetry &symm) const;
 
 };
 

source/run_lcao.cpp

@@ -61,7 +61,7 @@ void Run_lcao::lcao_line(void)
     // symmetry analysis should be performed every time the cell is changed
     if (Symmetry::symm_flag)
     {
-        symm.analy_sys();
+        symm.analy_sys(ucell, out);
         DONE(ofs_running, "SYMMETRY");
     }
 

source/run_pw.cpp

@@ -44,7 +44,7 @@ void Run_pw::plane_wave_line(void)
     // symmetry analysis should be performed every time the cell is changed
     if (Symmetry::symm_flag)
     {
-        symm.analy_sys();
+        symm.analy_sys(ucell, out);
         DONE(ofs_running, "SYMMETRY");
     }
 

source/src_io/output.h

@@ -5,8 +5,10 @@
 #ifndef OUTPUT_H
 #define OUTPUT_H
 
-#include "../src_pw/tools.h"
-
+//#include "../src_pw/tools.h"
+#include "../module_base/realarray.h"
+#include "../module_base/matrix3.h"
+#include "../module_base/complexmatrix.h"
 class output
 {
 public:

source/src_ions/variable_cell.cpp

@@ -14,7 +14,7 @@ void Variable_Cell::init_after_vc(void)
 
     if(Symmetry::symm_flag)
     {
-        symm.analy_sys();
+        symm.analy_sys(ucell, out);
         DONE(ofs_running, "SYMMETRY");
     }
 
@@ -78,7 +78,7 @@ void Variable_Cell::final_calculation_after_vc(void)
     // (6) symmetry analysize.
     if(Symmetry::symm_flag)
     {
-        symm.analy_sys();
+        symm.analy_sys(ucell, out);
         DONE(ofs_running, "SYMMETRY");
     }
 

source/src_lcao/ELEC_scf.cpp

@@ -37,7 +37,7 @@ void ELEC_scf::scf(const int &istep)
 	Symmetry_rho srho;
 	for(int is=0; is<NSPIN; is++)
 	{
-		srho.begin(is);
+		srho.begin(is, CHR, pw, Pgrid, symm);
 	}
 
 //	cout << scientific;
@@ -379,7 +379,7 @@ void ELEC_scf::scf(const int &istep)
 		Symmetry_rho srho;
 		for(int is=0; is<NSPIN; is++)
 		{
-			srho.begin(is);
+			srho.begin(is, CHR, pw, Pgrid, symm);
 		}
 
 		// (6) compute magnetization, only for spin==2

source/src_lcao/FORCE_STRESS.cpp

@@ -405,7 +405,7 @@ void Force_Stress_LCAO::getForceStress(
 
 		if(Symmetry::symm_flag)
 		{
-			symm.stress_symmetry(scs);
+			symm.stress_symmetry(scs, ucell);
 		}//end symmetry
 
 		// print Rydberg stress or not
@@ -760,7 +760,7 @@ void Force_Stress_LCAO::forceSymmetry(matrix& fcs)
 
 		fcs(iat,0) = d1;fcs(iat,1) = d2;fcs(iat,2) = d3;
 	}
-	symm.force_symmetry(fcs , pos);
+	symm.force_symmetry(fcs , pos, ucell);
 	for(int iat=0; iat<ucell.nat; iat++)
 	{
 		Mathzone::Direct_to_Cartesian(fcs(iat,0),fcs(iat,1),fcs(iat,2),

source/src_pw/CMakeLists.txt

@@ -42,10 +42,6 @@ add_library(
     stress_func_nl.cpp
     stress_func_print.cpp
     stress_pw.cpp
-    symm_other.cpp
-    symmetry.cpp
-    symmetry_basic.cpp
-    symmetry_rho.cpp
     threshold_elec.cpp
     use_fft.cpp
     vdwd2.cpp

source/src_pw/Makefile

@@ -59,6 +59,7 @@ VPATH=../src_global\
 :../src_io\
 :../src_ions\
 :../module_md\
+:../module_symmetry\
 :../\
 
 #==========================

source/src_pw/Makefile.Objects

@@ -75,6 +75,8 @@ diago_cg.o\
 electrons.o \
 efield.o \
 energy.o \
+energy_dos_pw.o\
+dos.o\
 forces.o\
 global.o \
 hamilt_pw.o \

source/src_pw/Makefile.parallel

@@ -59,6 +59,7 @@ VPATH=../src_global\
 :../src_io\
 :../src_ions\
 :../module_md\
+:../module_symmetry\
 :../\
 
 #==========================

source/src_pw/Makefile.serial

@@ -57,6 +57,7 @@ VPATH=../src_global\
 :../src_io\
 :../src_ions\
 :../module_md\
+:../module_symmetry\
 :../\
 
 #==========================

source/src_pw/charge_broyden.cpp

@@ -1,5 +1,6 @@
 #include "charge_broyden.h"
 #include "global.h"
+#include "../module_base/global_variable.h"
 #include "../module_base/inverse_matrix.h"
 
 Charge_Broyden::Charge_Broyden() 

source/src_pw/charge_broyden.h

@@ -11,6 +11,7 @@
 // (4) Modified Broden Mixing
 //===================================
 #include "tools.h"
+#include "../module_base/matrix.h"
 #include "charge_pulay.h"
 
 class Charge_Broyden: public Charge_Pulay