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Jun 1, 2025
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add check and update code format in exx #6255

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26 changes: 12 additions & 14 deletions source/module_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -83,13 +83,11 @@ ESolver_KS_LCAO<TK, TR>::ESolver_KS_LCAO()
// because some members like two_level_step are used outside if(cal_exx)
if (GlobalC::exx_info.info_ri.real_number)
{
this->exx_lri_double = std::make_shared<Exx_LRI<double>>(GlobalC::exx_info.info_ri);
this->exd = std::make_shared<Exx_LRI_Interface<TK, double>>(exx_lri_double);
this->exd = std::make_shared<Exx_LRI_Interface<TK, double>>(GlobalC::exx_info.info_ri);
}
else
{
this->exx_lri_complex = std::make_shared<Exx_LRI<std::complex<double>>>(GlobalC::exx_info.info_ri);
this->exc = std::make_shared<Exx_LRI_Interface<TK, std::complex<double>>>(exx_lri_complex);
this->exc = std::make_shared<Exx_LRI_Interface<TK, std::complex<double>>>(GlobalC::exx_info.info_ri);
}
#endif
}
Expand Down Expand Up @@ -198,12 +196,12 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
// initialize 2-center radial tables for EXX-LRI
if (GlobalC::exx_info.info_ri.real_number)
{
this->exx_lri_double->init(MPI_COMM_WORLD, ucell, this->kv, orb_);
this->exd->init(MPI_COMM_WORLD, ucell, this->kv, orb_);
this->exd->exx_before_all_runners(this->kv, ucell, this->pv);
}
else
{
this->exx_lri_complex->init(MPI_COMM_WORLD, ucell, this->kv, orb_);
this->exc->init(MPI_COMM_WORLD, ucell, this->kv, orb_);
this->exc->exx_before_all_runners(this->kv, ucell, this->pv);
}
}
Expand Down Expand Up @@ -351,8 +349,8 @@ void ESolver_KS_LCAO<TK, TR>::cal_force(UnitCell& ucell, ModuleBase::matrix& for
this->ld,
#endif
#ifdef __EXX
*this->exx_lri_double,
*this->exx_lri_complex,
*this->exd,
*this->exc,
#endif
&ucell.symm);

Expand Down Expand Up @@ -461,8 +459,8 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
this->gd
#ifdef __EXX
,
this->exx_lri_double ? &this->exx_lri_double->Hexxs : nullptr,
this->exx_lri_complex ? &this->exx_lri_complex->Hexxs : nullptr
this->exd ? &this->exd->get_Hexxs() : nullptr,
this->exc ? &this->exc->get_Hexxs() : nullptr
#endif
);
}
Expand All @@ -484,8 +482,8 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
this->gd
#ifdef __EXX
,
this->exx_lri_double ? &this->exx_lri_double->Hexxs : nullptr,
this->exx_lri_complex ? &this->exx_lri_complex->Hexxs : nullptr
this->exd ? &this->exd->get_Hexxs() : nullptr,
this->exc ? &this->exc->get_Hexxs() : nullptr
#endif
);
}
Expand Down Expand Up @@ -514,8 +512,8 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
this->two_center_bundle_
#ifdef __EXX
,
this->exx_lri_double ? &this->exx_lri_double->Hexxs : nullptr,
this->exx_lri_complex ? &this->exx_lri_complex->Hexxs : nullptr
this->exd ? &this->exd->get_Hexxs() : nullptr,
this->exc ? &this->exc->get_Hexxs() : nullptr
#endif
);
}
Expand Down
2 changes: 0 additions & 2 deletions source/module_esolver/esolver_ks_lcao.h
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Original file line number Diff line number Diff line change
Expand Up @@ -116,8 +116,6 @@ class ESolver_KS_LCAO : public ESolver_KS<TK>
#ifdef __EXX
std::shared_ptr<Exx_LRI_Interface<TK, double>> exd = nullptr;
std::shared_ptr<Exx_LRI_Interface<TK, std::complex<double>>> exc = nullptr;
std::shared_ptr<Exx_LRI<double>> exx_lri_double = nullptr;
std::shared_ptr<Exx_LRI<std::complex<double>>> exx_lri_complex = nullptr;
#endif

friend class LR::ESolver_LR<double, double>;
Expand Down
4 changes: 2 additions & 2 deletions source/module_esolver/lcao_before_scf.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -159,8 +159,8 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
,
istep,
GlobalC::exx_info.info_ri.real_number ? &this->exd->two_level_step : &this->exc->two_level_step,
GlobalC::exx_info.info_ri.real_number ? &exx_lri_double->Hexxs : nullptr,
GlobalC::exx_info.info_ri.real_number ? nullptr : &exx_lri_complex->Hexxs
GlobalC::exx_info.info_ri.real_number ? &this->exd->get_Hexxs() : nullptr,
GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exc->get_Hexxs()
#endif
);
}
Expand Down
4 changes: 2 additions & 2 deletions source/module_esolver/lcao_others.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -217,8 +217,8 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
,
istep,
GlobalC::exx_info.info_ri.real_number ? &this->exd->two_level_step : &this->exc->two_level_step,
GlobalC::exx_info.info_ri.real_number ? &exx_lri_double->Hexxs : nullptr,
GlobalC::exx_info.info_ri.real_number ? nullptr : &exx_lri_complex->Hexxs
GlobalC::exx_info.info_ri.real_number ? &this->exd->get_Hexxs() : nullptr,
GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exc->get_Hexxs()
#endif
);
}
Expand Down
20 changes: 10 additions & 10 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -55,8 +55,8 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
LCAO_Deepks<T>& ld,
#endif
#ifdef __EXX
Exx_LRI<double>& exx_lri_double,
Exx_LRI<std::complex<double>>& exx_lri_complex,
Exx_LRI_Interface<T, double>& exd,
Exx_LRI_Interface<T, std::complex<double>>& exc,
#endif
ModuleSymmetry::Symmetry* symm)
{
Expand Down Expand Up @@ -377,26 +377,26 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
{
if (GlobalC::exx_info.info_ri.real_number)
{
exx_lri_double.cal_exx_force(ucell.nat);
force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_lri_double.force_exx;
exd.cal_exx_force(ucell.nat);
force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exd.get_force();
}
else
{
exx_lri_complex.cal_exx_force(ucell.nat);
force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_lri_complex.force_exx;
exc.cal_exx_force(ucell.nat);
force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exc.get_force();
}
}
if (isstress)
{
if (GlobalC::exx_info.info_ri.real_number)
{
exx_lri_double.cal_exx_stress(ucell.omega, ucell.lat0);
stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_lri_double.stress_exx;
exd.cal_exx_stress(ucell.omega, ucell.lat0);
stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exd.get_stress();
}
else
{
exx_lri_complex.cal_exx_stress(ucell.omega, ucell.lat0);
stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_lri_complex.stress_exx;
exc.cal_exx_stress(ucell.omega, ucell.lat0);
stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exc.get_stress();
}
}
}
Expand Down
6 changes: 3 additions & 3 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@
#include "module_io/input_conv.h"
#include "module_psi/psi.h"
#ifdef __EXX
#include "module_ri/Exx_LRI.h"
#include "module_ri/Exx_LRI_interface.h"
#endif
#include "force_stress_arrays.h"
#include "module_hamilt_lcao/module_gint/gint_gamma.h"
Expand Down Expand Up @@ -53,8 +53,8 @@ class Force_Stress_LCAO
LCAO_Deepks<T>& ld,
#endif
#ifdef __EXX
Exx_LRI<double>& exx_lri_double,
Exx_LRI<std::complex<double>>& exx_lri_complex,
Exx_LRI_Interface<T, double>& exd,
Exx_LRI_Interface<T, std::complex<double>>& exc,
#endif
ModuleSymmetry::Symmetry* symm);

Expand Down
8 changes: 4 additions & 4 deletions source/module_lr/esolver_lrtd_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -272,10 +272,10 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol
{
// if the same kernel is calculated in the esolver_ks, move it
std::string dft_functional = LR_Util::tolower(input.dft_functional);
if (ks_sol.exx_lri_double && std::is_same<T, double>::value && xc_kernel == dft_functional) {
this->move_exx_lri(ks_sol.exx_lri_double);
} else if (ks_sol.exx_lri_complex && std::is_same<T, std::complex<double>>::value && xc_kernel == dft_functional) {
this->move_exx_lri(ks_sol.exx_lri_complex);
if (ks_sol.exd && std::is_same<T, double>::value && xc_kernel == dft_functional) {
this->move_exx_lri(ks_sol.exd->exx_ptr);
} else if (ks_sol.exc && std::is_same<T, std::complex<double>>::value && xc_kernel == dft_functional) {
this->move_exx_lri(ks_sol.exc->exx_ptr);
} else // construct C, V from scratch
{
// set ccp_type according to the xc_kernel
Expand Down
68 changes: 35 additions & 33 deletions source/module_ri/Exx_LRI.h
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Original file line number Diff line number Diff line change
Expand Up @@ -21,21 +21,21 @@
#include "module_exx_symmetry/symmetry_rotation.h"

class Parallel_Orbitals;

template<typename T, typename Tdata>
class RPA_LRI;

template<typename T, typename Tdata>
class Exx_LRI_Interface;

namespace LR
{
template<typename T, typename TR>
class ESolver_LR;
namespace LR
{
template<typename T, typename TR>
class ESolver_LR;

template<typename T>
class OperatorLREXX;
}
template<typename T>
class OperatorLREXX;
}

template<typename Tdata>
class Exx_LRI
Expand All @@ -49,37 +49,39 @@ class Exx_LRI
using TatomR = std::array<double,Ndim>; // tmp

public:
Exx_LRI(const Exx_Info::Exx_Info_RI& info_in) :info(info_in) {}
Exx_LRI operator=(const Exx_LRI&) = delete;
Exx_LRI operator=(Exx_LRI&&);

void reset_Cs(const std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs_in) { this->exx_lri.set_Cs(Cs_in, this->info.C_threshold); }
void reset_Vs(const std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_in) { this->exx_lri.set_Vs(Vs_in, this->info.V_threshold); }

void init(const MPI_Comm &mpi_comm_in,
const UnitCell &ucell,
const K_Vectors &kv_in,
const LCAO_Orbitals& orb);
void cal_exx_force(const int& nat);
void cal_exx_stress(const double& omega, const double& lat0);
Exx_LRI(const Exx_Info::Exx_Info_RI& info_in) :info(info_in) {}
Exx_LRI operator=(const Exx_LRI&) = delete;
Exx_LRI operator=(Exx_LRI&&);

void init(
const MPI_Comm &mpi_comm_in,
const UnitCell &ucell,
const K_Vectors &kv_in,
const LCAO_Orbitals& orb);
void cal_exx_ions(const UnitCell& ucell, const bool write_cv = false);
void cal_exx_elec(const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
void cal_exx_elec(
const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
const UnitCell& ucell,
const Parallel_Orbitals& pv,
const ModuleSymmetry::Symmetry_rotation* p_symrot = nullptr);
std::vector<std::vector<int>> get_abfs_nchis() const;
const Parallel_Orbitals& pv,
const ModuleSymmetry::Symmetry_rotation* p_symrot = nullptr);
void cal_exx_force(const int& nat);
void cal_exx_stress(const double& omega, const double& lat0);

void reset_Cs(const std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs_in) { this->exx_lri.set_Cs(Cs_in, this->info.C_threshold); }
void reset_Vs(const std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_in) { this->exx_lri.set_Vs(Vs_in, this->info.V_threshold); }
//std::vector<std::vector<int>> get_abfs_nchis() const;

std::vector< std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> Hexxs;
double Eexx;
double Eexx;
ModuleBase::matrix force_exx;
ModuleBase::matrix stress_exx;


private:
const Exx_Info::Exx_Info_RI &info;
MPI_Comm mpi_comm;
const K_Vectors *p_kv = nullptr;
std::vector<double> orb_cutoff_;
std::vector<double> orb_cutoff_;

std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> lcaos;
std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs;
Expand All @@ -89,16 +91,16 @@ class Exx_LRI
RI::Exx<TA,Tcell,Ndim,Tdata> exx_lri;

void post_process_Hexx( std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> &Hexxs_io ) const;
double post_process_Eexx(const double& Eexx_in) const;
double post_process_Eexx(const double& Eexx_in) const;

friend class RPA_LRI<double, Tdata>;
friend class RPA_LRI<std::complex<double>, Tdata>;
friend class Exx_LRI_Interface<double, Tdata>;
friend class Exx_LRI_Interface<std::complex<double>, Tdata>;
friend class LR::ESolver_LR<double, double>;
friend class LR::ESolver_LR<std::complex<double>, double>;
friend class LR::OperatorLREXX<double>;
friend class LR::OperatorLREXX<std::complex<double>>;
friend class LR::ESolver_LR<double, double>;
friend class LR::ESolver_LR<std::complex<double>, double>;
friend class LR::OperatorLREXX<double>;
friend class LR::OperatorLREXX<std::complex<double>>;
};

#include "Exx_LRI.hpp"
Expand Down
15 changes: 6 additions & 9 deletions source/module_ri/Exx_LRI.hpp
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Expand Up @@ -26,9 +26,9 @@
#include <string>

template<typename Tdata>
void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in,
void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in,
const UnitCell &ucell,
const K_Vectors &kv_in,
const K_Vectors &kv_in,
const LCAO_Orbitals& orb)
{
ModuleBase::TITLE("Exx_LRI","init");
Expand Down Expand Up @@ -130,7 +130,7 @@ void Exx_LRI<Tdata>::cal_exx_ions(const UnitCell& ucell,
this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);

// std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour.
const std::array<Tcell,Ndim> period_Vs = LRI_CV_Tools::cal_latvec_range<Tcell>(1+this->info.ccp_rmesh_times, ucell, orb_cutoff_);
const std::array<Tcell,Ndim> period_Vs = LRI_CV_Tools::cal_latvec_range<Tcell>(1+this->info.ccp_rmesh_times, ucell, orb_cutoff_);
const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
list_As_Vs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);

Expand Down Expand Up @@ -237,7 +237,7 @@ void Exx_LRI<Tdata>::cal_exx_elec(const std::vector<std::map<TA, std::map<TAC, R
}
this->Eexx = post_process_Eexx(this->Eexx);
this->exx_lri.set_symmetry(false, {});
ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec");
ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec");
}

template<typename Tdata>
Expand Down Expand Up @@ -283,11 +283,6 @@ void Exx_LRI<Tdata>::cal_exx_force(const int& nat)
ModuleBase::TITLE("Exx_LRI","cal_exx_force");
ModuleBase::timer::tick("Exx_LRI", "cal_exx_force");

if (!this->exx_lri.flag_finish.D)
{
ModuleBase::WARNING_QUIT("Force_Stress_LCAO", "Cannot calculate EXX force when the first PBE loop is not converged.");
}

this->force_exx.create(nat, Ndim);
for(int is=0; is<PARAM.inp.nspin; ++is)
{
Expand Down Expand Up @@ -328,6 +323,7 @@ void Exx_LRI<Tdata>::cal_exx_stress(const double& omega, const double& lat0)
ModuleBase::timer::tick("Exx_LRI", "cal_exx_stress");
}

/*
template<typename Tdata>
std::vector<std::vector<int>> Exx_LRI<Tdata>::get_abfs_nchis() const
{
Expand All @@ -341,5 +337,6 @@ std::vector<std::vector<int>> Exx_LRI<Tdata>::get_abfs_nchis() const
}
return abfs_nchis;
}
*/

#endif
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