update input-main.md and change diago_david_ndim to pw_diag_ndim

YuLiu98 · YuLiu98 · commit 462c540112da · 2022-03-31T15:58:56.000+08:00
diff --git a/doc/input-main.md b/doc/input-main.md
diff --git a/source/input.cpp b/source/input.cpp
@@ -196,7 +196,7 @@ void Input::Default(void)
 	diago_proc = 0; //if 0, then diago_proc = GlobalV::NPROC
     pw_diag_nmax = 50;
 	diago_cg_prec=1; //mohan add 2012-03-31
-    diago_david_ndim = 4;
+    pw_diag_ndim = 4;
     pw_diag_thr = 1.0e-2;
 	nb2d = 0;
 	nurse = 0;
@@ -758,9 +758,9 @@ bool Input::Read(const std::string &fn)
         {
             read_value(ifs, diago_cg_prec);
         }
-        else if (strcmp("diago_david_ndim", word) == 0)
+        else if (strcmp("pw_diag_ndim", word) == 0)
         {
-            read_value(ifs, diago_david_ndim);
+            read_value(ifs, pw_diag_ndim);
         }
         else if (strcmp("pw_diag_thr", word) == 0)
         {
@@ -1817,7 +1817,7 @@ void Input::Bcast()
     Parallel_Common::bcast_int( diago_proc ); //mohan add 2012-01-03
     Parallel_Common::bcast_int( pw_diag_nmax );
 	Parallel_Common::bcast_int( diago_cg_prec );
-    Parallel_Common::bcast_int( diago_david_ndim );
+    Parallel_Common::bcast_int( pw_diag_ndim );
     Parallel_Common::bcast_double( pw_diag_thr );
 	Parallel_Common::bcast_int( nb2d );
 	Parallel_Common::bcast_int( nurse );
diff --git a/source/input.h b/source/input.h
@@ -137,7 +137,7 @@ class Input
 	int diago_proc;			// the number of procs used to diag. mohan add 2012-01-13
     int pw_diag_nmax;
 	int diago_cg_prec;		// mohan add 2012-03-31
-    int diago_david_ndim;
+    int pw_diag_ndim;
     double pw_diag_thr;			// used in cg method
 
 	int nb2d;				// matrix 2d division.
diff --git a/source/input_conv.cpp b/source/input_conv.cpp
@@ -134,7 +134,7 @@ void Input_Conv::Convert(void)
 	GlobalV::DIAGO_PROC = INPUT.diago_proc;
 	GlobalV::PW_DIAG_NMAX = INPUT.pw_diag_nmax;
 	GlobalV::DIAGO_CG_PREC = INPUT.diago_cg_prec;
-	GlobalV::DIAGO_DAVID_NDIM = INPUT.diago_david_ndim;
+	GlobalV::PW_DIAG_NDIM = INPUT.pw_diag_ndim;
 	GlobalV::PW_DIAG_THR = INPUT.pw_diag_thr;
 	GlobalV::NB2D = INPUT.nb2d;
 	GlobalV::NURSE = INPUT.nurse;
diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp
@@ -56,7 +56,7 @@ bool	SPARSE_MATRIX = false;
 int		DIAGO_PROC = 0;
 int 	PW_DIAG_NMAX = 30;
 int		DIAGO_CG_PREC = 1; //mohan add 2012-03-31
-int 	DIAGO_DAVID_NDIM = 4;
+int 	PW_DIAG_NDIM = 4;
 double 	PW_DIAG_THR = 1.0e-2;
 int		NB2D = 1;
 
diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h
@@ -69,7 +69,7 @@ extern double   soc_lambda; //soc modulator factor, from 0 to 1
 extern int		DIAGO_PROC;			// 12.1 number of processors used to diag.
 extern int 		PW_DIAG_NMAX;	// 13
 extern int		DIAGO_CG_PREC;		// 13.1
-extern int 		DIAGO_DAVID_NDIM;	// 14
+extern int 		PW_DIAG_NDIM;	// 14
 extern double 	PW_DIAG_THR;				// 15 pw_diag_thr
 extern int		NB2D;				// 16.5 dividsion of 2D_matrix.
 
diff --git a/source/src_io/write_input.cpp b/source/src_io/write_input.cpp
@@ -53,7 +53,7 @@ void Input::Print(const std::string &fn)const
 	}
 	else if(ks_solver=="dav")
 	{
-		ModuleBase::GlobalFunc::OUTP(ofs,"diago_david_ndim",diago_david_ndim,"max dimension for davidson");
+		ModuleBase::GlobalFunc::OUTP(ofs,"pw_diag_ndim",pw_diag_ndim,"max dimension for davidson");
 	}
 	ModuleBase::GlobalFunc::OUTP(ofs,"pw_diag_thr",pw_diag_thr,"threshold for eigenvalues is cg electron iterations");
 	ModuleBase::GlobalFunc::OUTP(ofs,"scf_thr",scf_thr,"charge density error");
@@ -191,7 +191,7 @@ void Input::Print(const std::string &fn)const
 	ModuleBase::GlobalFunc::OUTP(ofs,"test_force", test_force, "test the force");
 	ModuleBase::GlobalFunc::OUTP(ofs,"test_stress", test_stress, "test the force");
 	
-	ofs << "\n#Parameters (13.VdW Correction)" << std::endl;								
+	ofs << "\n#Parameters (13.vdW Correction)" << std::endl;								
 	ModuleBase::GlobalFunc::OUTP(ofs,"vdw_method",vdw_method,"the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj");
 	ModuleBase::GlobalFunc::OUTP(ofs,"vdw_s6",vdw_s6,"scale parameter of d2/d3_0/d3_bj");
     ModuleBase::GlobalFunc::OUTP(ofs,"vdw_s8",vdw_s8,"scale parameter of d3_0/d3_bj");
diff --git a/source/src_pw/hamilt.cpp b/source/src_pw/hamilt.cpp
@@ -110,13 +110,13 @@ void Hamilt::diagH_pw(
 				if(GlobalV::NPOL==1)
 				{
 					david.diag(GlobalC::wf.evc[ik0], GlobalC::wf.ekb[ik], GlobalC::kv.ngk[ik],
-						GlobalV::NBANDS, precondition, GlobalV::DIAGO_DAVID_NDIM,
+						GlobalV::NBANDS, precondition, GlobalV::PW_DIAG_NDIM,
 				 		GlobalV::PW_DIAG_THR, GlobalV::PW_DIAG_NMAX, notconv, avg);
 				}
 				else
 				{
 					david.diag(GlobalC::wf.evc[ik0], GlobalC::wf.ekb[ik], GlobalC::wf.npwx*GlobalV::NPOL,
-						GlobalV::NBANDS, precondition, GlobalV::DIAGO_DAVID_NDIM,
+						GlobalV::NBANDS, precondition, GlobalV::PW_DIAG_NDIM,
 						GlobalV::PW_DIAG_THR, GlobalV::PW_DIAG_NMAX, notconv, avg);
 				}
         	}
diff --git a/source/src_pw/hamilt.cu b/source/src_pw/hamilt.cu
@@ -288,13 +288,13 @@ void Hamilt::diagH_pw(
 				if(GlobalV::NPOL==1)
 				{
 					david.diag(GlobalC::wf.evc[ik0], GlobalC::wf.ekb[ik], GlobalC::kv.ngk[ik],
-						GlobalV::NBANDS, precondition, GlobalV::DIAGO_DAVID_NDIM,
+						GlobalV::NBANDS, precondition, GlobalV::PW_DIAG_NDIM,
 				 		GlobalV::PW_DIAG_THR, GlobalV::PW_DIAG_NMAX, notconv, avg);
 				}
 				else
 				{
 					david.diag(GlobalC::wf.evc[ik0], GlobalC::wf.ekb[ik], GlobalC::wf.npwx*GlobalV::NPOL,
-						GlobalV::NBANDS, precondition, GlobalV::DIAGO_DAVID_NDIM,
+						GlobalV::NBANDS, precondition, GlobalV::PW_DIAG_NDIM,
 						GlobalV::PW_DIAG_THR, GlobalV::PW_DIAG_NMAX, notconv, avg);
 				}
         	}
diff --git a/source/src_pw/hamilt_hip.cpp b/source/src_pw/hamilt_hip.cpp
@@ -378,7 +378,7 @@ void Hamilt::diagH_pw(const int &istep, const int &iter, const int &ik, const do
 							   GlobalC::kv.ngk[ik],
 							   GlobalV::NBANDS,
 							   precondition,
-							   GlobalV::DIAGO_DAVID_NDIM,
+							   GlobalV::PW_DIAG_NDIM,
 							   GlobalV::PW_DIAG_THR,
 							   GlobalV::PW_DIAG_NMAX,
 							   notconv,
@@ -391,7 +391,7 @@ void Hamilt::diagH_pw(const int &istep, const int &iter, const int &ik, const do
 							   GlobalC::wf.npwx * GlobalV::NPOL,
 							   GlobalV::NBANDS,
 							   precondition,
-							   GlobalV::DIAGO_DAVID_NDIM,
+							   GlobalV::PW_DIAG_NDIM,
 							   GlobalV::PW_DIAG_THR,
 							   GlobalV::PW_DIAG_NMAX,
 							   notconv,

Original file line number	Diff line number	Diff line change
`@@ -196,7 +196,7 @@ void Input::Default(void)`
`196`	`196`	`diago_proc = 0; //if 0, then diago_proc = GlobalV::NPROC`
`197`	`197`	`pw_diag_nmax = 50;`
`198`	`198`	`diago_cg_prec=1; //mohan add 2012-03-31`
`199`		`- diago_david_ndim = 4;`
	`199`	`+ pw_diag_ndim = 4;`
`200`	`200`	`pw_diag_thr = 1.0e-2;`
`201`	`201`	`nb2d = 0;`
`202`	`202`	`nurse = 0;`
`@@ -758,9 +758,9 @@ bool Input::Read(const std::string &fn)`
`758`	`758`	`{`
`759`	`759`	`read_value(ifs, diago_cg_prec);`
`760`	`760`	`}`
`761`		`- else if (strcmp("diago_david_ndim", word) == 0)`
	`761`	`+ else if (strcmp("pw_diag_ndim", word) == 0)`
`762`	`762`	`{`
`763`		`- read_value(ifs, diago_david_ndim);`
	`763`	`+ read_value(ifs, pw_diag_ndim);`
`764`	`764`	`}`
`765`	`765`	`else if (strcmp("pw_diag_thr", word) == 0)`
`766`	`766`	`{`
`@@ -1817,7 +1817,7 @@ void Input::Bcast()`
`1817`	`1817`	`Parallel_Common::bcast_int( diago_proc ); //mohan add 2012-01-03`
`1818`	`1818`	`Parallel_Common::bcast_int( pw_diag_nmax );`
`1819`	`1819`	`Parallel_Common::bcast_int( diago_cg_prec );`
`1820`		`- Parallel_Common::bcast_int( diago_david_ndim );`
	`1820`	`+ Parallel_Common::bcast_int( pw_diag_ndim );`
`1821`	`1821`	`Parallel_Common::bcast_double( pw_diag_thr );`
`1822`	`1822`	`Parallel_Common::bcast_int( nb2d );`
`1823`	`1823`	`Parallel_Common::bcast_int( nurse );`
Original file line number	Diff line number	Diff line change
`@@ -53,7 +53,7 @@ void Input::Print(const std::string &fn)const`
`53`	`53`	`}`
`54`	`54`	`else if(ks_solver=="dav")`
`55`	`55`	`{`
`56`		`- ModuleBase::GlobalFunc::OUTP(ofs,"diago_david_ndim",diago_david_ndim,"max dimension for davidson");`
	`56`	`+ ModuleBase::GlobalFunc::OUTP(ofs,"pw_diag_ndim",pw_diag_ndim,"max dimension for davidson");`
`57`	`57`	`}`
`58`	`58`	`ModuleBase::GlobalFunc::OUTP(ofs,"pw_diag_thr",pw_diag_thr,"threshold for eigenvalues is cg electron iterations");`
`59`	`59`	`ModuleBase::GlobalFunc::OUTP(ofs,"scf_thr",scf_thr,"charge density error");`
`@@ -191,7 +191,7 @@ void Input::Print(const std::string &fn)const`
`191`	`191`	`ModuleBase::GlobalFunc::OUTP(ofs,"test_force", test_force, "test the force");`
`192`	`192`	`ModuleBase::GlobalFunc::OUTP(ofs,"test_stress", test_stress, "test the force");`
`193`	`193`
`194`		`- ofs << "\n#Parameters (13.VdW Correction)" << std::endl;`
	`194`	`+ ofs << "\n#Parameters (13.vdW Correction)" << std::endl;`
`195`	`195`	`ModuleBase::GlobalFunc::OUTP(ofs,"vdw_method",vdw_method,"the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj");`
`196`	`196`	`ModuleBase::GlobalFunc::OUTP(ofs,"vdw_s6",vdw_s6,"scale parameter of d2/d3_0/d3_bj");`
`197`	`197`	`ModuleBase::GlobalFunc::OUTP(ofs,"vdw_s8",vdw_s8,"scale parameter of d3_0/d3_bj");`
Original file line number	Diff line number	Diff line change
`@@ -110,13 +110,13 @@ void Hamilt::diagH_pw(`
`110`	`110`	`if(GlobalV::NPOL==1)`
`111`	`111`	`{`
`112`	`112`	`david.diag(GlobalC::wf.evc[ik0], GlobalC::wf.ekb[ik], GlobalC::kv.ngk[ik],`
`113`		`- GlobalV::NBANDS, precondition, GlobalV::DIAGO_DAVID_NDIM,`
	`113`	`+ GlobalV::NBANDS, precondition, GlobalV::PW_DIAG_NDIM,`
`114`	`114`	`GlobalV::PW_DIAG_THR, GlobalV::PW_DIAG_NMAX, notconv, avg);`
`115`	`115`	`}`
`116`	`116`	`else`
`117`	`117`	`{`
`118`	`118`	`david.diag(GlobalC::wf.evc[ik0], GlobalC::wf.ekb[ik], GlobalC::wf.npwx*GlobalV::NPOL,`
`119`		`- GlobalV::NBANDS, precondition, GlobalV::DIAGO_DAVID_NDIM,`
	`119`	`+ GlobalV::NBANDS, precondition, GlobalV::PW_DIAG_NDIM,`
`120`	`120`	`GlobalV::PW_DIAG_THR, GlobalV::PW_DIAG_NMAX, notconv, avg);`
`121`	`121`	`}`
`122`	`122`	`}`
Original file line number	Diff line number	Diff line change
`@@ -288,13 +288,13 @@ void Hamilt::diagH_pw(`
`288`	`288`	`if(GlobalV::NPOL==1)`
`289`	`289`	`{`
`290`	`290`	`david.diag(GlobalC::wf.evc[ik0], GlobalC::wf.ekb[ik], GlobalC::kv.ngk[ik],`
`291`		`- GlobalV::NBANDS, precondition, GlobalV::DIAGO_DAVID_NDIM,`
	`291`	`+ GlobalV::NBANDS, precondition, GlobalV::PW_DIAG_NDIM,`
`292`	`292`	`GlobalV::PW_DIAG_THR, GlobalV::PW_DIAG_NMAX, notconv, avg);`
`293`	`293`	`}`
`294`	`294`	`else`
`295`	`295`	`{`
`296`	`296`	`david.diag(GlobalC::wf.evc[ik0], GlobalC::wf.ekb[ik], GlobalC::wf.npwx*GlobalV::NPOL,`
`297`		`- GlobalV::NBANDS, precondition, GlobalV::DIAGO_DAVID_NDIM,`
	`297`	`+ GlobalV::NBANDS, precondition, GlobalV::PW_DIAG_NDIM,`
`298`	`298`	`GlobalV::PW_DIAG_THR, GlobalV::PW_DIAG_NMAX, notconv, avg);`
`299`	`299`	`}`
`300`	`300`	`}`