Exx ccp parameter (#6256)

* add check and update code format in exx (#6244)

* fix bug and update code format in exx

* Fix bug in Exx_LRI_Interface. Change && to ||

* update exx in ESolver_KS_LCAO and FORCE_STRESS

* update runtime check in Exx_LRI_Interface

* move exx_lri_double from ESolver_KS_LCAO to Exx_LRI_Interface

---------

Co-authored-by: linpz <[email protected]>
Conflicts:
	source/module_ri/Exx_LRI_interface.hpp

* refactor RI_Util::get_ccp_parameter()

---------

Co-authored-by: linpz <[email protected]>

Author: linpeize

source/module_ri/Exx_LRI.hpp

@@ -34,62 +34,22 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in,
 	ModuleBase::TITLE("Exx_LRI","init");
 	ModuleBase::timer::tick("Exx_LRI", "init");
 
-	// if(GlobalC::exx_info.info_global.separate_loop)
-	// {
-	// 	Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::No;
-	// 	Hexx_para.mixing_beta = 0;
-	// }
-	// else
-	// {
-	// 	if("plain"==GlobalC::CHR.mixing_mode)
-	// 		Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Plain;
-	// 	else if("pulay"==GlobalC::CHR.mixing_mode)
-	// 		Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Pulay;
-	// 	else
-	// 		throw std::invalid_argument("exx mixing error. exx_separate_loop==false, mixing_mode!=plain or pulay");
-	// 	Hexx_para.mixing_beta = GlobalC::CHR.mixing_beta;
-	// }
-
 	this->mpi_comm = mpi_comm_in;
 	this->p_kv = &kv_in;
 	this->orb_cutoff_ = orb.cutoffs();
-	const double omega = ucell.omega;
 
 	this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( orb, this->info.kmesh_times );
 
-	// #ifdef __MPI
-	// Exx_Abfs::Util::bcast( this->info.files_abfs, 0, this->mpi_comm );
-	// #endif
-
 	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
 		abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom(ucell, orb, this->lcaos, this->info.kmesh_times, this->info.pca_threshold );
 	if(this->info.files_abfs.empty())
 		{ this->abfs = abfs_same_atom;}
 	else
 		{ this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, orb, this->info.files_abfs, this->info.kmesh_times ); 	}
-	Exx_Abfs::Construct_Orbs::print_orbs_size(ucell,this->abfs, GlobalV::ofs_running);
-
-	auto get_ccp_parameter = [this,&omega]() -> std::map<std::string,double>
-	{
-		switch(this->info.ccp_type)
-		{
-			case Conv_Coulomb_Pot_K::Ccp_Type::Ccp:
-				return {};
-			case Conv_Coulomb_Pot_K::Ccp_Type::Hf:
-			{
-				// 4/3 * pi * Rcut^3 = V_{supercell} = V_{unitcell} * Nk
-				const int nspin0 = (PARAM.inp.nspin==2) ? 2 : 1;
-				const double hf_Rcut = std::pow(0.75 * this->p_kv->get_nkstot_full()/nspin0 * omega / (ModuleBase::PI), 1.0/3.0);
-				return {{"hf_Rcut", hf_Rcut}};
-			}
-			case Conv_Coulomb_Pot_K::Ccp_Type::Erfc:
-				return {{"hse_omega", this->info.hse_omega}};
-			default:
-				throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__));	break;
-		}
-	};
-	this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, this->info.ccp_type, get_ccp_parameter(), this->info.ccp_rmesh_times);
+	Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running);
 
+	const std::map<std::string,double> ccp_parameter = RI_Util::get_ccp_parameter(this->info, ucell.omega, this->p_kv->get_nkstot_full());
+	this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, this->info.ccp_type, ccp_parameter, this->info.ccp_rmesh_times);
 
 	for( size_t T=0; T!=this->abfs.size(); ++T )
 		{ GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(this->abfs[T].size())-1 ); }

source/module_ri/RI_Util.h

@@ -6,11 +6,13 @@
 #ifndef RI_UTIL_H
 #define RI_UTIL_H
 
+#include "module_hamilt_general/module_xc/exx_info.h"
+
 #include <RI/global/Array_Operator.h>
 #include <RI/global/Global_Func-2.h>
 
 #include <array>
-#include <RI/global/Tensor.h>
+#include <RI/global/Tensor.h>
 
 namespace RI_Util
 {
@@ -56,6 +58,11 @@ namespace RI_Util
                 m_new(ir, ic) = RI::Global_Func::convert<Tdata>(m_old[ir * nc + ic]);
         return m_new;
     }
+
+	std::map<std::string,double> get_ccp_parameter(
+		const Exx_Info::Exx_Info_RI &info,
+		const double volumn,
+		const int nkstot);
 }
 
 #include "RI_Util.hpp"

source/module_ri/RI_Util.hpp

@@ -65,6 +65,29 @@ namespace RI_Util
 		return Born_von_Karman_cells;
 	}
 	*/
+
+	inline std::map<std::string,double> get_ccp_parameter(
+		const Exx_Info::Exx_Info_RI &info,
+		const double volumn,
+		const int nkstot)
+	{
+		switch(info.ccp_type)
+		{
+			case Conv_Coulomb_Pot_K::Ccp_Type::Ccp:
+				return {};
+			case Conv_Coulomb_Pot_K::Ccp_Type::Hf:
+			{
+				// 4/3 * pi * Rcut^3 = V_{supercell} = V_{unitcell} * Nk
+				const int nspin0 = (PARAM.inp.nspin==2) ? 2 : 1;
+				const double hf_Rcut = std::pow(0.75 * nkstot/nspin0 * volumn / (ModuleBase::PI), 1.0/3.0);
+				return {{"hf_Rcut", hf_Rcut}};
+			}
+			case Conv_Coulomb_Pot_K::Ccp_Type::Erfc:
+				return {{"hse_omega", info.hse_omega}};
+			default:
+				throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__));	break;
+		}
+	}
 }
 
 #endif