Merge branch 'develop' into refactor_libxc

Author: PeizeLin

docs/advanced/input_files/input-main.md

@@ -366,7 +366,6 @@
     - [vion\_in\_h](#vion_in_h)
     - [test\_force](#test_force)
     - [test\_stress](#test_stress)
-    - [colour](#colour)
     - [test\_skip\_ewald](#test_skip_ewald)
   - [Electronic conductivities](#electronic-conductivities)
     - [cal\_cond](#cal_cond)
@@ -3506,8 +3505,6 @@ These variables are used to control berry phase and wannier90 interface paramete
   - 1: Yes.
 - **Default**: 0
 
-### colour
-
 - **Type**: Boolean
 - **Description**: Specify whether to set the colorful output in terminal.
   - 0: No.

source/driver.cpp

@@ -156,7 +156,7 @@ void Driver::reading()
     // parallelization.
     Parallel_Global::init_pools(GlobalV::NPROC,
                                 GlobalV::MY_RANK,
-                                GlobalV::NSTOGROUP,
+                                PARAM.inp.bndpar,
                                 GlobalV::KPAR,
                                 GlobalV::NPROC_IN_STOGROUP,
                                 GlobalV::RANK_IN_STOGROUP,

source/module_base/global_file.cpp

@@ -75,7 +75,8 @@ void ModuleBase::Global_File::make_dir_out(
 #ifdef __MPI
         Parallel_Reduce::reduce_all(make_dir);
 #endif
-		if(make_dir>0)break;
+		if(make_dir>0) {break;
+}
 		++times;
 	}
 
@@ -112,7 +113,8 @@ void ModuleBase::Global_File::make_dir_out(
 #ifdef __MPI
             Parallel_Reduce::reduce_all(make_dir_stru);
 #endif
-            if(make_dir_stru>0) break;
+            if(make_dir_stru>0) { break;
+}
             ++times;
         }
 
@@ -151,7 +153,8 @@ void ModuleBase::Global_File::make_dir_out(
 #ifdef __MPI
             Parallel_Reduce::reduce_all(make_dir_matrix);
 #endif
-            if(make_dir_matrix>0) break;
+            if(make_dir_matrix>0) { break;
+}
             ++times;
         }
 

source/module_base/global_variable.cpp

@@ -24,34 +24,22 @@ int NLOCAL = 0;        // total number of local basis.
 int NSPIN = 1;       // LDA
 bool TWO_EFERMI = false; // two fermi energy, exist only magnetization is fixed.
 double nupdown = 0.0;
-double FORCE_THR = 1.0e-3;
 bool CAL_STRESS = false;
-double PRESSURE = 0.0;
 std::string RELAX_METHOD = "bfgs";
-std::string OUT_LEVEL = "ie";
-bool relax_new = true;
-bool fixed_atoms = false;
-int SCF_NMAX = 100;
 
-bool use_paw = false;
 bool use_uspp = false;
-bool double_grid = false;
 std::string KS_SOLVER = "cg";  // xiaohui add 2013-09-01
 double SEARCH_RADIUS = -1.0;
 
-int PW_DIAG_NMAX = 30;
 int PW_DIAG_NDIM = 4;
 double PW_DIAG_THR = 1.0e-2;
 int NB2D = 1;
 
-int SCF_THR_TYPE = 1;
 
 double DQ = 0.010; // space between Q points of the reciprocal radial tab
 int NQX = 10000;   // number of points describing reciprocal radial tab
 int NQXQ = 10000;  // number of points describing reciprocal radial tab for Q
 
-bool COLOUR = false;
-bool GAMMA_ONLY_LOCAL = false; // mohan add 2010-10-20
 bool GAMMA_ONLY_PW = false;    // mohan add 2012-06-05
 
 int ZEEMAN_IN_H = 1;
@@ -65,7 +53,6 @@ bool out_mul = false; // qifeng add 2019/9/10
 int NPROC = 1; ///< global number of process
 int KPAR = 1;  ///< global number of pools
 int KPAR_LCAO = 1; ///< global number of pools for LCAO diagonalization only
-int NSTOGROUP = 1;
 int MY_RANK = 0; ///< global index of process
 int MY_POOL = 0; ///< global index of pool (count in pool)
 int MY_STOGROUP = 0;
@@ -145,7 +132,6 @@ bool DOMAG = false;
 bool DOMAG_Z = false;
 int NPOL = 1;
 
-bool FINAL_SCF = false; // LiuXh add 20180619
 
 bool deepks_out_labels = false; // caoyu add 2021-10-16 for DeePKS, wenfei 2022-1-16
 bool deepks_scf = false; // caoyu add 2021-10-16 for DeePKS, wenfei 2022-1-16
@@ -157,44 +143,13 @@ bool deepks_equiv = false;
 bool deepks_setorb = false;
 
 
-bool imp_sol = false; // implicit solvation.  sunml added 2022-04-04
-double eb_k = 80.0;
 
-int dft_plus_u = 0; // DFTU control
 
 // Xinyang Dong added for rpa
-bool rpa_setorb = false;
 std::vector<std::string> rpa_orbitals;
 
-std::string of_kinetic = "wt";
-std::string of_method = "tn";
-std::string of_conv = "energy";
-double of_tole = 2e-6;
-double of_tolp = 1e-5;
-double of_tf_weight = 1.;
-double of_vw_weight = 1.;
-double of_wt_alpha = 5. / 6.;
-double of_wt_beta = 5. / 6.;
-double of_wt_rho0 = 0.;
-bool of_hold_rho0 = false;
-double of_lkt_a = 1.3;
-bool of_full_pw = true;
-int of_full_pw_dim = 0;
-bool of_read_kernel = false;
-std::string of_kernel_file = "WTkernel.txt";
 
 // mixing parameters
-std::string MIXING_MODE = "broyden";
-double MIXING_BETA = 0.7;
-int MIXING_NDIM = 8;
-double MIXING_RESTART = 0.0;
-double MIXING_GG0 = 1.00;
-double MIXING_BETA_MAG = 1.6;
-double MIXING_GG0_MAG = 1.00;
-double MIXING_GG0_MIN = 0.1;
-double MIXING_ANGLE = 0.0;
-bool MIXING_TAU = false;
-bool MIXING_DMR = false;
 
 //==========================================================
 // device flags added by denghui
@@ -203,30 +158,20 @@ std::string device_flag = "unknown";
 //==========================================================
 // precision flags added by denghui
 //==========================================================
-std::string precision_flag = "unknown";
 
-std::string chg_extrap = "";
 int out_pot = 0;
 
-std::string init_chg = "";
 
-std::string init_wfc = "atomic";
-bool psi_initializer = false;
 
 double nelec = 0;
-bool out_bandgap = false; // QO added for bandgap printing
 
 //==========================================================
 // Deltaspin related
 //==========================================================
-double sc_thr = 1.0e-6;
 
 //==========================================================
 // Quasiatomic orbital related
 //==========================================================
-double qo_thr = 1.0e-6;
-std::vector<double> qo_screening_coeff = {};
 
 // on-site orbitals
-double onsite_radius = 0.0;
 } // namespace GlobalV

source/module_base/global_variable.h

@@ -25,22 +25,14 @@ extern int NSPIN;       // 7
 extern bool TWO_EFERMI; // 7.5 two fermi energy, exist if nupdown isn't zero.
 extern double nupdown;
 
-extern double FORCE_THR; // 8.2
 extern bool CAL_STRESS;  // 8.25 calcualte the stress
 
-extern double PRESSURE;
 extern std::string RELAX_METHOD;
-extern std::string OUT_LEVEL;
 
-extern bool relax_new;
 
-extern bool use_paw;
 extern bool use_uspp;
-extern bool double_grid;
 
-extern bool fixed_atoms;
 
-extern int SCF_NMAX;      // 8.4
 
 extern std::string KS_SOLVER;  // xiaohui add 2013-09-01
 extern double SEARCH_RADIUS;   // 11.1 // mohan add 2011-03-10
@@ -52,20 +44,16 @@ extern bool DOMAG;        // 1 : calculate the magnetism with x, y, z component
 extern bool DOMAG_Z;      // 1 : constrain the magnetism to z axis
 extern int NPOL;          // 1 : no soc; 2 : has soc
 
-extern int PW_DIAG_NMAX;   // 13
 extern int PW_DIAG_NDIM;   // 14
 extern double PW_DIAG_THR; // 15 pw_diag_thr
 extern int NB2D;           // 16.5 dividsion of 2D_matrix.
 
-extern int SCF_THR_TYPE; // type of the criterion of scf_thr, 1: reci drho for
                          // pw, 2: real drho for lcao
 
 extern double DQ; // 19 mohan add 2009-09-10
 extern int NQX;   // 20 mohan add 2009-09-10
 extern int NQXQ;  // liuyu add 2023-10-03
 
-extern bool COLOUR;           // mohan add 2011-04-26
-extern bool GAMMA_ONLY_LOCAL; // 22 : mohan add 2010-10-20
 extern bool GAMMA_ONLY_PW;    // mohan add 2012-06-05
 
 
@@ -87,7 +75,6 @@ extern bool GAMMA_ONLY_PW;    // mohan add 2012-06-05
 //========================================================================
 extern int NPROC;
 extern int KPAR;
-extern int NSTOGROUP;
 extern int MY_RANK;
 extern int MY_POOL;
 extern int MY_STOGROUP;
@@ -176,7 +163,6 @@ extern int test_relax_method;
 //==========================================================
 extern int test_deconstructor;
 
-extern bool FINAL_SCF; // LiuXh add 20180619
 
 extern bool deepks_out_labels; // (need libnpy) prints energy and force labels
                                // and descriptors for training, wenfei 2022-1-12
@@ -193,27 +179,12 @@ extern bool deepks_setorb;
 
 
 // implicit solvation
-extern bool imp_sol; // sunml added 2022-04-04
-extern double eb_k;
 
 // DFTU control
-extern int dft_plus_u;
 // rpa related
-extern bool rpa_setorb;
 extern std::vector<std::string> rpa_orbitals;
 
 // mixing parameters
-extern std::string MIXING_MODE;
-extern double MIXING_BETA;
-extern int MIXING_NDIM;
-extern double MIXING_RESTART;
-extern double MIXING_GG0;
-extern bool MIXING_TAU;
-extern double MIXING_BETA_MAG;
-extern double MIXING_GG0_MAG;
-extern double MIXING_GG0_MIN;
-extern double MIXING_ANGLE;
-extern bool MIXING_DMR;
 
 //==========================================================
 // device flags added by denghui
@@ -222,31 +193,21 @@ extern std::string device_flag;
 //==========================================================
 // precision flags added by denghui
 //==========================================================
-extern std::string precision_flag;
 
-extern std::string chg_extrap;
 extern int out_pot;
 
-extern std::string init_chg; //  output charge if out_chg > 0, and output every
                              //  "out_chg" elec step.
 /// @brief method to initialize wavefunction
 /// @author kirk0830, 20230920
-extern std::string init_wfc;
 /// @brief whether use the new psi initializer to initialize psi
 /// @author ykhuang, 20230920
-extern bool psi_initializer;
 
 extern double nelec;
-extern bool out_bandgap;
 
 // Deltaspin related
-extern double sc_thr;
 
 // Quasiatomic orbital related
-extern double qo_thr;
-extern std::vector<double> qo_screening_coeff;
 
 // radius of on-site orbitals
-extern double onsite_radius;
 } // namespace GlobalV
 #endif

source/module_base/tool_quit.cpp

@@ -1,5 +1,4 @@
 #include "tool_quit.h"
-
 #ifdef __MPI
 #include "mpi.h"
 #endif
@@ -52,10 +51,6 @@ void QUIT(int ret)
 
     ModuleBase::Global_File::close_all_log(GlobalV::MY_RANK);
 
-    //if (GlobalV::MY_RANK==0)
-    //{
-    //    ModuleBase::Memory::print_all( GlobalV::ofs_running ) ;
-    //}
     std::cout<<" See output information in : "<<GlobalV::global_out_dir<<std::endl;
 #endif
 
@@ -72,39 +67,11 @@ void WARNING_QUIT(const std::string &file,const std::string &description,int ret
 {
 #ifdef __NORMAL
 
-		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-		std::cout << "                         NOTICE                           " << std::endl;
-		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+	std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+	std::cout << "                         NOTICE                           " << std::endl;
+	std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
 
 #else
-
-    //std::cout<<" ----------- SOMETHING TO WARN YOU ! -------" << std::endl;
-	// 41: red background
-	// 42: green background
-	// 31: red
-	// 32: greem
-	// 33: yellow
-	// 34: blue
-	// 35: zi
-	// 36: qing
-	// 37: white
-	if(GlobalV::COLOUR)
-	{
-		//printf( "\e[32m%s\e[0m\n", " -------------- SOMETHING TO WARN YOU ! ------------");
-		//printf( " \e[32m%s\e[0m\n", description.c_str());
-		//printf( " \e[32m%s\e[0m", "CHECK IN FILE : ");
-		//printf( "\e[32m%s\e[0m", GlobalV::global_out_dir.c_str());
-		//printf( "\e[32m%s\e[0m\n", "warning.log");
-		//printf( "\e[32m%s\e[0m\n", " ---------------------------------------------------");
-		printf( "[32m%s[0m\n", " -------------- SOMETHING TO WARN YOU ! ------------");
-		printf( " [32m%s[0m\n", description.c_str());
-		printf( " [32m%s[0m", "CHECK IN FILE : ");
-		printf( "[32m%s[0m", GlobalV::global_out_dir.c_str());
-		printf( "[32m%s[0m\n", "warning.log");
-		printf( "[32m%s[0m\n", " ---------------------------------------------------");
-	}
-	else
-	{
 		std::cout << " " << std::endl;
 		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
 		std::cout << "                         NOTICE                           " << std::endl;
@@ -118,17 +85,16 @@ void WARNING_QUIT(const std::string &file,const std::string &description,int ret
 		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
 
 
-		GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-		GlobalV::ofs_running << "                         NOTICE                           " << std::endl;
-		GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-		GlobalV::ofs_running << std::endl;
-		GlobalV::ofs_running << " " << description << std::endl;
-		GlobalV::ofs_running << " CHECK IN FILE : " << GlobalV::global_out_dir << "warning.log" << std::endl;
-		GlobalV::ofs_running << std::endl;
-		GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-		GlobalV::ofs_running << "                         NOTICE                           " << std::endl;
-		GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-	}
+	GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+	GlobalV::ofs_running << "                         NOTICE                           " << std::endl;
+	GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+	GlobalV::ofs_running << std::endl;
+	GlobalV::ofs_running << " " << description << std::endl;
+	GlobalV::ofs_running << " CHECK IN FILE : " << GlobalV::global_out_dir << "warning.log" << std::endl;
+	GlobalV::ofs_running << std::endl;
+	GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+	GlobalV::ofs_running << "                         NOTICE                           " << std::endl;
+	GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
 
 	WARNING(file,description);
     GlobalV::ofs_running<<" Check in file : "<<GlobalV::global_out_dir<<"warning.log"<<std::endl;