1. add class Filter_Atom_Symmetry

Author: PeizeLin

include/RI/physics/Exx.h

@@ -34,6 +34,10 @@ class Exx
 		const std::array<Tatom_pos,Ndim> &latvec,
 		const std::array<Tcell,Ndim> &period);
 
+	void set_symmetry(
+		const bool flag_symmetry,
+		const std::map<std::pair<TA,TA>, std::set<TC>> &irreducible_sector);
+
 	void set_Cs(
 		const std::map<TA, std::map<TAC, Tensor<Tdata>>> &Cs,
 		const Tdata_real &threshold_C,

include/RI/physics/Exx.hpp

@@ -9,6 +9,7 @@
 #include "../ri/Cell_Nearest.h"
 #include "../ri/Label.h"
 #include "../global/Map_Operator.h"
+#include "../symmetry/Filter_Atom_Symmetry.h"
 
 #include <cassert>
 
@@ -35,6 +36,18 @@ void Exx<TA,Tcell,Ndim,Tdata>::set_parallel(
 		this->post_2D.set_parallel(this->mpi_comm, this->atoms_pos, this->period);
 }
 
+template<typename TA, typename Tcell, std::size_t Ndim, typename Tdata>
+void Exx<TA,Tcell,Ndim,Tdata>::set_symmetry(
+	const bool flag_symmetry,
+	const std::map<std::pair<TA,TA>, std::set<TC>> &irreducible_sector)
+{
+	if(flag_symmetry)
+		this->lri.filter_atom = std::make_shared<Filter_Atom_Symmetry<TA,TC,Tdata>>(
+			this->period, irreducible_sector);
+	else
+		this->lri.filter_atom = std::make_shared<Filter_Atom<TA,TAC>>();
+}
+
 template<typename TA, typename Tcell, std::size_t Ndim, typename Tdata>
 void Exx<TA,Tcell,Ndim,Tdata>::set_Cs(
 	const std::map<TA, std::map<TAC, Tensor<Tdata>>> &Cs,

include/RI/symmetry/Filter_Atom_Symmetry.h

@@ -0,0 +1,78 @@
+#pragma once
+
+#include "../ri/Filter_Atom.h"
+#include "Symmetry_Filter.h"
+
+namespace RI
+{
+
+template<typename TA, typename TC, typename Tdata>
+class Filter_Atom_Symmetry: public Filter_Atom<TA, std::pair<TA, TC>>
+{
+  public:
+	using TAC = std::pair<TA, TC>;
+
+	Filter_Atom_Symmetry(
+		const TC& period,
+		const std::map<std::pair<TA,TA>, std::set<TC>>& irsec)
+		:symmetry(period, irsec){}
+
+	virtual bool filter_for1(const Label::ab_ab& label, const TA& A1) const override
+	{
+		switch (label)
+		{
+			case Label::ab_ab::a0b0_a2b1: case Label::ab_ab::a0b0_a2b2:
+				return !this->symmetry.is_I_in_irreducible_sector(A1);
+			default:
+				return false;
+		}
+	}
+	virtual bool filter_for1(const Label::ab_ab& label, const TAC& A1) const override
+	{
+		switch (label)
+		{
+			case Label::ab_ab::a0b0_a1b1:
+				return !this->symmetry.is_I_in_irreducible_sector(A1.first);
+			case Label::ab_ab::a0b0_a1b2:
+				return !this->symmetry.is_J_in_irreducible_sector(A1.first);
+			default:
+				return false;
+		}
+	}
+
+	virtual bool filter_for32(const Label::ab_ab& label, const TA& A1, const TAC& A2, const TAC& A3) const override
+	{
+		switch (label)
+		{
+			case Label::ab_ab::a0b0_a2b1: case Label::ab_ab::a0b0_a2b2:
+				return !this->symmetry.in_irreducible_sector(A1, A3);
+			default:
+				return false;
+		}
+	}
+	virtual bool filter_for32(const Label::ab_ab& label, const TAC& A1, const TA& A2, const TAC& A3) const override
+	{
+		switch (label)
+		{
+			case Label::ab_ab::a0b0_a1b2:
+				return !this->symmetry.in_irreducible_sector(A3, A1);
+			default:
+				return false;
+		}
+	}
+	virtual bool filter_for32(const Label::ab_ab& label, const TAC& A1, const TAC& A2, const TAC& A3) const override
+	{
+		switch (label)
+		{
+			case Label::ab_ab::a0b0_a1b1:
+				return !this->symmetry.in_irreducible_sector(A1, A3);
+			default:
+				return false;
+		}
+	}
+
+  public:	// private
+	Symmetry_Filter<TA,TC,Tdata> symmetry;
+};
+
+}

include/RI/symmetry/Symmetry_Filter.h

@@ -1,27 +1,30 @@
+#pragma once
+
+#include "../global/Array_Operator.h"
+
 #include <array>
 #include <map>
 #include <set>
-#include <tuple>
+
 #define NO_SEC_RETURN_TRUE if(this->irreducible_sector_.empty()) return true;
-#include "../global/Array_Operator.h"
+
 namespace RI
 {
-	using namespace Array_Operator;
-	template<typename TA, typename Tcell, std::size_t Ndim, typename Tdata>
+	template<typename TA, typename TC, typename Tdata>
 	class Symmetry_Filter
 	{
-		using TC = std::array<Tcell, Ndim>;
 		using TAC = std::pair<TA, TC>;
-
 		using TIJ = std::pair<TA, TA>;
 		using TIJR = std::pair<TIJ, TC>;
 		using Tsec = std::map<TIJ, std::set<TC>>;
-	public:
+
+	  public:
 		Symmetry_Filter(const TC& period_in, const Tsec& irsec)
 			:period(period_in), irreducible_sector_(irsec) {}
 		bool in_irreducible_sector(const TA& Aa, const TAC& Ab) const
 		{
 			NO_SEC_RETURN_TRUE;
+			using namespace Array_Operator;
 			const TIJ& ap = { Aa, Ab.first };
 			if (irreducible_sector_.find(ap) != irreducible_sector_.end())
 				if (irreducible_sector_.at(ap).find(Ab.second % this->period) != irreducible_sector_.at(ap).end())
@@ -31,6 +34,7 @@ namespace RI
 		bool in_irreducible_sector(const TAC& Aa, const TAC& Ab) const
 		{
 			NO_SEC_RETURN_TRUE;
+			using namespace Array_Operator;
 			const TC dR = (Ab.second - Aa.second) % this->period;
 			const std::pair<TA, TA> ap = { Aa.first, Ab.first };
 			if (irreducible_sector_.find(ap) != irreducible_sector_.end())
@@ -60,9 +64,12 @@ namespace RI
 		{
 			return { {I.first,J.first}, (J.second - I.second) % this->period };
 		}
-	private:
-		const Tsec& irreducible_sector_;
+
+	  public:	// private:
 		const TC& period;
+		const Tsec& irreducible_sector_;
 	};
 
-}
+}
+
+#undef NO_SEC_RETURN_TRUE

include/RI/symmetry/Symmetry_Rotation.h

@@ -1,4 +1,7 @@
+#pragma once
+
 #include <RI/global/Tensor.h>
+
 namespace RI
 {
 	namespace Sym

unittests/physics/Exx-test.hpp

@@ -18,6 +18,7 @@ namespace Exx_Test
 
 		RI::Exx<int,int,1,Tdata> exx;
 		exx.set_parallel(MPI_COMM_WORLD, {{1,{0}},{2,{4}}}, {}, {1});
+		exx.set_symmetry(false, {});
 		exx.set_Cs({}, 1E-4);
 		exx.set_Vs({}, 1E-4);
 		exx.set_Ds({}, 1E-4);