Merge pull request #1194 from dyzheng/v2.2.3

Feature: added optional value "-1" for variable "symmetry" for no time-reversal symmetry

Author: wenfei-li

docs/input-main.md

@@ -158,7 +158,10 @@ This part of variables are used to control general system parameters.
 #### symmetry
 
 - **Type**: Integer
-- **Description**: takes value 0 and 1, if set to 1, symmetry analysis will be performed to determine the type of Bravais lattice and associated symmetry operations.
+- **Description**: takes value 1, 0 and -1. 
+  - if set to 1, symmetry analysis will be performed to determine the type of Bravais lattice and associated symmetry operations. (point groups only)
+  - if set to 0, only time reversal symmetry would be considered in symmetry operations, which implied k point and -k point would be treated as one double weight k point.
+  - if set to -1, any symmetry will not be considered.
 - **Default**: 0
 
 #### kpar

source/input.cpp

@@ -177,7 +177,7 @@ void Input::Default(void)
     ks_solver = "default"; // xiaohui add 2013-09-01
     search_radius = -1.0; // unit: a.u. -1.0 has no meaning.
     search_pbc = true;
-    symmetry = false;
+    symmetry = 0;
     init_vel = false;
     symmetry_prec = 1.0e-5; // LiuXh add 2021-08-12, accuracy for symmetry
     cal_force = 0;
@@ -2015,7 +2015,7 @@ void Input::Bcast()
     Parallel_Common::bcast_double(search_radius);
     Parallel_Common::bcast_bool(search_pbc);
     Parallel_Common::bcast_double(search_radius);
-    Parallel_Common::bcast_bool(symmetry);
+    Parallel_Common::bcast_int(symmetry);
     Parallel_Common::bcast_bool(init_vel); // liuyu 2021-07-14
     Parallel_Common::bcast_double(symmetry_prec); // LiuXh add 2021-08-12, accuracy for symmetry
     Parallel_Common::bcast_int(cal_force);
@@ -2451,7 +2451,7 @@ void Input::Check(void)
     else if (calculation == "md" || calculation == "sto-md") // mohan add 2011-11-04
     {
         GlobalV::CALCULATION = calculation;
-        symmetry = false;
+        symmetry = 0;
         cal_force = 1;
         if (mdp.md_nstep == 0)
         {

source/input.h

@@ -46,7 +46,11 @@ class Input
 
     bool init_vel; // read velocity from STRU or not  liuyu 2021-07-14
 
-    bool symmetry; // turn on symmetry or not
+    /* symmetry level: 
+      -1, no symmetry at all; 
+      0, only basic time reversal would be considered; 
+      1, point group symmetry would be considered*/
+    int symmetry; 
     double symmetry_prec; // LiuXh add 2021-08-12, accuracy for symmetry
     int kpar; // ecch pool is for one k point
 

source/input_conv.cpp

@@ -373,6 +373,7 @@ void Input_Conv::Convert(void)
 
     if (GlobalC::exx_global.info.hybrid_type != Exx_Global::Hybrid_Type::No)
     {
+        //EXX case, convert all EXX related variables 
         GlobalC::exx_global.info.hybrid_alpha = INPUT.exx_hybrid_alpha;
         XC_Functional::get_hybrid_alpha(INPUT.exx_hybrid_alpha);
         GlobalC::exx_global.info.hse_omega = INPUT.exx_hse_omega;
@@ -406,6 +407,9 @@ void Input_Conv::Convert(void)
         Exx_Abfs::Jle::Lmax = INPUT.exx_opt_orb_lmax;
         Exx_Abfs::Jle::Ecut_exx = INPUT.exx_opt_orb_ecut;
         Exx_Abfs::Jle::tolerence = INPUT.exx_opt_orb_tolerence;
+
+        //EXX does not support any symmetry analyse, force symmetry setting to -1
+        ModuleSymmetry::Symmetry::symm_flag = -1;
     }
 #endif
 #endif

source/module_elecstate/test/updaterhok_pw_test.cpp

@@ -120,7 +120,7 @@ struct ENVPrepare
     std::string latname_;
     int ntype_;
     double pseudo_rcut_;
-    bool symm_flag_;
+    int symm_flag_;
     std::string kpoint_card_;
     int nspin_;
     bool gamma_only_;
@@ -155,7 +155,7 @@ struct ENVPrepare
         latname_ = "sc";
         ntype_ = 1;
         pseudo_rcut_ = 15.0;
-        symm_flag_ = false;
+        symm_flag_ = 0;
         kpoint_card_ = "./support/KPT";
         nspin_ = 1;
         gamma_only_ = false;

source/module_elecstate/test/updaterhok_pw_test.h

@@ -27,7 +27,7 @@
 #include "module_pw/pw_basis_k.h"
 #include "src_parallel/parallel_pw.h"
 
-bool ModuleSymmetry::Symmetry::symm_flag;
+int ModuleSymmetry::Symmetry::symm_flag;
 
 LCAO_Orbitals::LCAO_Orbitals(){}
 LCAO_Orbitals::~LCAO_Orbitals(){}

source/module_esolver/esolver_ks_lcao_elec.cpp

@@ -516,7 +516,7 @@ namespace ModuleESolver
         }
 
         // add by jingan
-        if (berryphase::berry_phase_flag && ModuleSymmetry::Symmetry::symm_flag == 0)
+        if (berryphase::berry_phase_flag && ModuleSymmetry::Symmetry::symm_flag != 1)
         {
             berryphase bp(this->LOWF);
             bp.Macroscopic_polarization(this->psi);

source/module_esolver/esolver_ks_pw.cpp

@@ -771,7 +771,7 @@ namespace ModuleESolver
         // Do a Berry phase polarization calculation if required
         //=======================================================
 
-        if (berryphase::berry_phase_flag && ModuleSymmetry::Symmetry::symm_flag == 0)
+        if (berryphase::berry_phase_flag && ModuleSymmetry::Symmetry::symm_flag != 1)
         {
             berryphase bp;
             bp.Macroscopic_polarization(this->psi);

source/module_symmetry/symmetry.cpp

@@ -22,7 +22,7 @@ Symmetry::~Symmetry()
 }
 
 
-bool Symmetry::symm_flag=false;
+int Symmetry::symm_flag=0;
 
 
 void Symmetry::analy_sys(const UnitCell_pseudo &ucell, std::ofstream &ofs_running)

source/module_symmetry/symmetry.h

@@ -13,8 +13,11 @@ class Symmetry : public Symmetry_Basic
 	 Symmetry();
 	~Symmetry();
 
-	// mohan add 2021-02-21
-	static bool symm_flag;
+	//symmetry flag for levels
+	//-1 : no symmetry at all, k points would be total nks in KPT
+	//0 : only basic time-reversal symmetry is considered, point k and -k would fold to k
+	//1 : point group symmetry is considered
+	static int symm_flag;
 
 	void analy_sys(const UnitCell_pseudo &ucell, std::ofstream &ofs_running);
 	bool available;