update some modifications for the ORB module

ABACUS.develop/source/Makefile.Objects

@@ -88,6 +88,7 @@ sph_bessel_recursive-d1.o \
 sph_bessel_recursive-d2.o \
 global_variable.o \
 global_function.o \
+title.o\
 global_file.o \
 element_basis_index.o \
 restart.o \

ABACUS.develop/source/src_external/ORB_api/Makefile

@@ -26,7 +26,8 @@ OPTS_GDB = -g -W
 
 FP_OBJS_0=main.o\
 $(OBJS_TRY)\
-$(OBJS_ORBITAL)\
+$(OBJS_GLOBAL)\
+#$(OBJS_ORBITAL)\
 
 FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0})
 PDIAG_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${OBJS_PDIAG})

ABACUS.develop/source/src_external/ORB_api/Makefile.Objects

@@ -32,4 +32,5 @@ ORB_gen_tables.o\
 OBJS_GLOBAL=sph_bessel.o\
 sph_bessel_recursive-d1.o\
 sph_bessel_recursive-d2.o\
+title.o\
 timer.o\

ABACUS.develop/source/src_global/global_function.cpp

@@ -17,43 +17,6 @@
 #include <iostream>
 using namespace std;
 
-//==========================================================
-// GLOBAL FUNCTION :
-// NAME : TITLE( title for each function )
-//==========================================================
-void TITLE(const string &class_function_name)
-{
-	return;//no output
-    cout<<" ==> "<<class_function_name<<endl;
-	if(ofs_running) // mohan add 2009-08-25 in case the function called before allocate ofs_running
-	{
-   		ofs_running<<" ==> "<<class_function_name<<endl;
-	}
-}
-
-void TITLE(const string &class_name,const string &function_name)
-{
-	return;//no output
-    cout<<" ==> "<<class_name<<"::"<<function_name<<endl;
-	if(ofs_running) // mohan add 2009-08-25 in case the function called before allocate ofs_running
-	{
-   		ofs_running<<" ==> "<<class_name<<"::"<<function_name<<endl;
-	}
-    return;
-}
-
-void TITLE(ofstream &ofs,const string &class_name,const string &function_name)
-{
-	return;// no output
-    cout<<"\n\n ==> "<<class_name<<"::"<<function_name<<endl;
-	if(ofs_running)
-	{
-    	ofs<<" ==> "<<class_name<<"::"<<function_name<<endl;
-	}
-
-    return;
-}
-
 void NOTE(const string &words)
 {
 	return;

ABACUS.develop/source/src_global/global_function.h

@@ -12,18 +12,12 @@
 #include <complex>
 #include <cassert>
 
+#include "title.h" // mohan add 2021-05-05
 #include "global_variable.h"
 #include "global_function-func_each_2.h"		// Peize Lin add 2016-09-07
 
 using namespace std;
 
-//==========================================================
-// GLOBAL FUNCTION :
-// NAME : TITLE( title for each function )
-//==========================================================
-void TITLE(const string &class_function_name);
-void TITLE(const string &class_name,const string &function_name);
-void TITLE(ofstream &ofs,const string &class_name,const string &function_name);
 void NOTE(const string &words);
 void NEW_PART(const string &words);
 

ABACUS.develop/source/src_global/mathzone_add1.cpp

@@ -16,8 +16,6 @@
 typedef fftw_complex FFTW_COMPLEX;
 
 //#include <unistd.h>
-//#include <fstream>
-//#include <string>
 #include <omp.h>
 
 bool Mathzone_Add1::flag_jlx_expand_coef = false;
@@ -1421,14 +1419,17 @@ void Mathzone_Add1::Uni_Deriv_Phi
 	for (int ir = 0; ir < mesh; ir++)
 	{
 		if (is_re)
+		{
 			phind[ir] = fac * c_re(fft_ndphir[ir]) / FFT_NR;
+		}
 		else
+		{
 			phind[ir] = fac * c_im(fft_ndphir[ir]) / FFT_NR;
+		}
 	}
 
 	fftw_destroy_plan (p1);
 	fftw_destroy_plan (p2);	
 
 	timer::tick("Mathzone_Add1", "Uni_Deriv_Phi");
 }
-

ABACUS.develop/source/src_global/mathzone_add1.h

@@ -175,23 +175,21 @@ class Mathzone_Add1
 		double* phind
 	);
 
-
-
 	private:
-			const static int sph_lmax = 20;
-			static double** c_ln_c;
-			static double** c_ln_s;
-			static bool flag_jlx_expand_coef;
+	const static int sph_lmax = 20;
+	static double** c_ln_c;
+	static double** c_ln_s;
+	static bool flag_jlx_expand_coef;
 
-			static void expand_coef_jlx ();
-			static double pol_seg_int
-			(
-				const int& polint_order,
-				const double* coef,
-				const int& n,
-				const double* k,
-				const int& ik
-			);
+	static void expand_coef_jlx ();
+	static double pol_seg_int
+		(
+		 const int& polint_order,
+		 const double* coef,
+		 const int& n,
+		 const double* k,
+		 const int& ik
+		);
 };
 
 #endif

ABACUS.develop/source/src_global/sph_bessel.cpp

@@ -1,6 +1,8 @@
-#include "../src_pw/global.h"
+//#include "../src_pw/global.h"
 #include "sph_bessel.h"
 #include "../src_parallel/parallel_reduce.h"
+#include "timer.h"
+#include "global_function.h"
 
 Sph_Bessel::Sph_Bessel()
 {
@@ -206,7 +208,9 @@ double Sph_Bessel::jlx7(const int &n, const double &x)
     double order, rj, rjp, ry, ryp;
     if (n < 0 || x <= 0.0)
     {
-        WARNING_QUIT("Sph_Bessel::jlx7","bad arguments in sphbes");
+		cout << "Sph_Bessel::jlx7,bad arguments in sphbes" << endl;
+        //WARNING_QUIT("Sph_Bessel::jlx7","bad arguments in sphbes");
+		exit(0); // mohan add 2021-05-05
     }
 	order = n + 0.5;
 	BESSJY(x, order, &rj, &ry, &rjp, &ryp);
@@ -224,7 +228,9 @@ void Sph_Bessel::BESSJY(double x, double xnu, double *rj, double *ry, double *rj
 		   temp,w,x2,xi,xi2,xmu,xmu2;
 	if (x <= 0.0 || xnu < 0.0) 
 	{
-		WARNING_QUIT("Sph_Bessel::BESSJY","bad arguments in bessjy");
+		cout << "Sph_Bessel::BESSJY, bad arguments in bessjy" << endl;
+		//WARNING_QUIT("Sph_Bessel::BESSJY","bad arguments in bessjy");
+		exit(0);
 	}
 	nl=(x < xmin ? (int)(xnu+0.5) : IMAX(0,(int)(xnu-x+1.5)));
 	xmu=xnu-nl;
@@ -252,7 +258,9 @@ void Sph_Bessel::BESSJY(double x, double xnu, double *rj, double *ry, double *rj
 	}
 	if (i > maxit) 
 	{
-		WARNING_QUIT("Sph_Bessel::BESSJY","x too large in bessjy; try asymptotic expansion");
+		cout << "Sph_Bessel::BESSJY, x too large in bessjy; try asymptotic expansion" << endl;
+		//WARNING_QUIT("Sph_Bessel::BESSJY","x too large in bessjy; try asymptotic expansion");
+		exit(0);
 	}
 	rjl=isign*fpmin; 
 	rjpl=h*rjl;
@@ -299,7 +307,9 @@ void Sph_Bessel::BESSJY(double x, double xnu, double *rj, double *ry, double *rj
 		}
 		if (i > maxit) 
 		{
-			WARNING_QUIT("Sph_Bessel::BESSJY","bessy series failed to converge");
+			cout << "Sph_Bessel::BESSJY, bessy series failed to converge" << endl;
+			//WARNING_QUIT("Sph_Bessel::BESSJY","bessy series failed to converge");
+			exit(0); // mohan add 2021-05-05
 		}
 		rymu = -sum;
 		ry1 = -sum1*xi2;
@@ -344,7 +354,9 @@ void Sph_Bessel::BESSJY(double x, double xnu, double *rj, double *ry, double *rj
 		}
 		if (i > maxit) 
 		{
-			WARNING_QUIT("Sph_Bessel::BESSJY","cf2 failed in bessjy");
+			cout << "Sph_Bessel::BESSJY, cf2 failed in bessjy" << endl;
+			//WARNING_QUIT("Sph_Bessel::BESSJY","cf2 failed in bessjy");
+			exit(0); // mohan add 2021-05-05
 		}
 		gam=(p-f)/q; 
 		rjmu=sqrt(w/((p-f)*gam+q));

ABACUS.develop/source/src_global/title.cpp

@@ -0,0 +1,52 @@
+#include "title.h"
+
+#ifdef __NORMAL
+#else
+#include "global_variable.h"
+#endif
+
+//==========================================================
+// GLOBAL FUNCTION :
+// NAME : TITLE( title for each function )
+//==========================================================
+void TITLE(const string &class_function_name)
+{
+	return;//no output
+
+#ifdef __NORMAL
+    cout<<" ==> "<<class_function_name<<endl;
+#else
+	if(ofs_running) // mohan add 2009-08-25 in case the function called before allocate ofs_running
+	{
+   		ofs_running<<" ==> "<<class_function_name<<endl;
+	}
+#endif
+}
+
+void TITLE(const string &class_name,const string &function_name)
+{
+	return;//no output
+#ifdef __NORMAL
+    cout<<" ==> "<<class_name<<"::"<<function_name<<endl;
+#else
+	if(ofs_running) // mohan add 2009-08-25 in case the function called before allocate ofs_running
+	{
+   		ofs_running<<" ==> "<<class_name<<"::"<<function_name<<endl;
+	}
+#endif
+    return;
+}
+
+void TITLE(ofstream &ofs,const string &class_name,const string &function_name)
+{
+	return;// no output
+#ifdef __NORMAL
+    cout<<"\n\n ==> "<<class_name<<"::"<<function_name<<endl;
+#else
+	if(ofs_running)
+	{
+    	ofs<<" ==> "<<class_name<<"::"<<function_name<<endl;
+	}
+#endif
+    return;
+}

ABACUS.develop/source/src_global/title.h

@@ -0,0 +1,21 @@
+#ifndef TITLE_H 
+#define TITLE_H 
+
+#include <vector>
+#include <valarray>
+#include <string>
+#include <fstream>
+#include <iostream>
+#include <sstream>
+#include <iomanip>
+
+#include <complex>
+#include <cassert>
+
+using namespace std;
+
+void TITLE(const string &class_function_name);
+void TITLE(const string &class_name,const string &function_name);
+void TITLE(ofstream &ofs,const string &class_name,const string &function_name);
+
+#endif

ABACUS.develop/source/src_io/read_pp_upf100.cpp

@@ -292,18 +292,7 @@ void Pseudopot_upf::read_pseudo_local(ifstream &ifs)
 	{
 		ifs >> this->vloc[ir];
 	}
-
 
-	// for test
-/*
-	ofstream ofs("vloc_UPF.dat");
-	for(int ir=0; ir<mesh; ++ir)
-	{
-		ofs << r[ir] << " " << vloc[ir] << endl;
-	}
-	ofs.close();
-*/
-
 	return;
 }
 

ABACUS.develop/source/src_lcao/ORB_control.cpp

@@ -1,11 +1,6 @@
-//#include "../src_pw/tools.h"
 #include "ORB_control.h"
-//#include "src_global/sltk_atom_arrange.h"
 #include "ORB_gen_tables.h"
 #include "build_st_pw.h"
-#include "../src_pdiag/pdiag_double.h"
-
-//#include "../src_pw/global.h"
 
 ORB_control::ORB_control()
 {}

ABACUS.develop/source/src_lcao/ORB_read.cpp

@@ -2,8 +2,6 @@
 #include <cstring>		// Peize Lin fix bug about strcmp 2016-08-02
 #include <cassert>
 #include "../src_global/math_integral.h"
-//#include <math.h>
-//#include <cmath>
 #include <algorithm>
 using namespace std;
 
@@ -102,7 +100,6 @@ void LCAO_Orbitals::bcast_files(const int &ntype_in)
 #endif
 
 
-//#include "../src_pw/global.h"
 void LCAO_Orbitals::Read_Orbitals(
 	const int &ntype_in, 
 	const int &lmax_in,

ABACUS.develop/source/src_lcao/ORB_table_phi.h

@@ -4,6 +4,7 @@
 #include "ORB_read.h"
 #include "ORB_atomic_lm.h"
 #include "../src_global/sph_bessel_recursive.h"
+#include "../src_global/intarray.h"
 #include <set>
 
 class ORB_table_phi

ABACUS.develop/source/src_pw/VL_in_pw.cpp

@@ -77,7 +77,9 @@ void pseudopot_cell_vl::allocate(void)
 	ZEROS(numeric, ucell.ntype);
 
 	for (int it = 0; it < ucell.ntype; it++)
-	{ this->numeric[it] = true; }
+	{ 
+		this->numeric[it] = true; 
+	}
 
 	// mohan change global variable 'npsx' to local variable,
 	// npsx( max number of different PPs)
@@ -120,7 +122,7 @@ void pseudopot_cell_vl::vloc_of_g(
 	//    The local pseudopotential of the US case is always in
 	//    numerical form, expressed in Ry units.
 	// ----------------------------------------------------------------
-	int igl0;// start from |G|=0 or not.
+	int igl0=0;// start from |G|=0 or not.
 	int ig=0;// counters on g-vectors;
 	int ir=0;// counter on mesh points