Merge pull request #1006 from dyzheng/merge

Merge(abacusmodeling): Fix: vdwd2 relax bug, DFTU parameter reading in INPUT, openmp for nonlocal pp

Author: caic99

source/input.cpp

@@ -1591,6 +1591,7 @@ bool Input::Read(const std::string &fn)
         while (ifs.good())
         {
             ifs >> word1;
+            if(ifs.eof() != 0) break;
             strtolower(word1, word); // convert uppercase std::string to lower case; word1 --> word
 
             if (strcmp("dftu_type", word) == 0)

source/src_lcao/LCAO_gen_fixedH.cpp

@@ -1188,7 +1188,7 @@ void LCAO_gen_fixedH::build_Nonlocal_beta_new(double* HSloc) //update by liuyu 2
                 nlm_tot_thread.resize(adjs_all[iat].size());
             #else 
                 std::vector<std::unordered_map<int,std::vector<double>>> nlm_tot;
-                nlm_tot.resize(GlobalC::GridD.getAdjacentNum()+1);
+                nlm_tot.resize(adjs_all[iat].size());
             #endif 
 
             const ModuleBase::Vector3<double> tau0 = atom0->tau[I0];

source/src_pw/vdwd2_parameters.cpp

@@ -7,8 +7,10 @@
 
 Vdwd2_Parameters::Vdwd2_Parameters()
 {
-	init_C6();
-	init_R0();
+	default_C6();
+	default_R0();
+	C6 = C6_default;
+	R0 = R0_default;
 }
 
 void Vdwd2_Parameters::initial_parameters(const Input &input)
@@ -48,6 +50,7 @@ void Vdwd2_Parameters::initset(const UnitCell_pseudo &ucell)
 
 void Vdwd2_Parameters::C6_input(const std::string &file, const std::string &unit)
 {
+	C6 = C6_default;
 	if( file != "default" )
 	{
 		std::ifstream ifs(file);
@@ -73,6 +76,7 @@ void Vdwd2_Parameters::C6_input(const std::string &file, const std::string &unit
 
 void Vdwd2_Parameters::R0_input(const std::string &file, const std::string &unit)
 {
+	R0 = R0_default;
 	if( file != "default" )
 	{
 		std::ifstream ifs(file.c_str());
@@ -94,9 +98,9 @@ void Vdwd2_Parameters::R0_input(const std::string &file, const std::string &unit
 	}
 }
 
-void Vdwd2_Parameters::init_C6()
+void Vdwd2_Parameters::default_C6()
 {
-	C6 =
+	C6_default =
 	{
 		{"H",	0.14     },
 		{"He",	0.08     },
@@ -187,9 +191,9 @@ void Vdwd2_Parameters::init_C6()
 	};	
 }
 
-void Vdwd2_Parameters::init_R0()
+void Vdwd2_Parameters::default_R0()
 {
-	R0 =
+	R0_default =
 	{
 		{"H",	1.001  },
 		{"He",	1.012  },

source/src_pw/vdwd2_parameters.h

@@ -14,18 +14,16 @@
 class Vdwd2_Parameters
 {
 public:
+	bool flag_vdwd2=false;
+
 	Vdwd2_Parameters();
 
-	void init_C6();
-	void init_R0();
+	std::map<std::string,double> C6;
+	std::map<std::string,double> R0;
+
 	void C6_input(const std::string &file, const std::string &unit);
 	void R0_input(const std::string &file, const std::string &unit);	
-
-	bool flag_vdwd2;	
-
-	std::map<std::string,double> C6;
-	std::map<std::string,double> R0;	
-	
+		
 	double scaling;
 	double damping;
 
@@ -35,6 +33,14 @@ class Vdwd2_Parameters
 
 	void initset(const UnitCell_pseudo &ucell); //init sets of vdwd2 once this correction is called
 	void initial_parameters(const Input &input); //initial parameters of Vdwd2 with INPUT file 
+
+private:
+
+	std::map<std::string,double> C6_default;
+	std::map<std::string,double> R0_default;
+
+	void default_C6();
+	void default_R0();
 };
 
 #endif // define VDWD2_PARAMETERS_H

source/src_pw/vdwd3_parameters.h

@@ -24,7 +24,7 @@ class Vdwd3_Parameters
     void init_rcov();
     void init_r0ab();
 
-    bool flag_vdwd3;    
+    bool flag_vdwd3=false;    
     bool abc; //third-order term?
 	double rthr2; //R^2 distance neglect threshold (important for speed in case of large systems) (a.u.)
 	double cn_thr2; //R^2 distance to cutoff for CN_calculation (a.u.)