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Fix: make EXX symmetry consistent with the fixed irreducible k-points #5348

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Merged
merged 1 commit into from
Oct 25, 2024
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Fix: make EXX symmetry consistent with the fixed irreducible k-points #5348

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2 changes: 2 additions & 0 deletions source/module_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -203,10 +203,12 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
if (GlobalC::exx_info.info_ri.real_number)
{
this->exx_lri_double->init(MPI_COMM_WORLD, this->kv, orb_);
this->exd->exx_before_all_runners(this->kv, GlobalC::ucell, this->pv);
}
else
{
this->exx_lri_complex->init(MPI_COMM_WORLD, this->kv, orb_);
this->exc->exx_before_all_runners(this->kv, GlobalC::ucell, this->pv);
}
}
}
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4 changes: 2 additions & 2 deletions source/module_esolver/lcao_before_scf.cpp
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Expand Up @@ -210,11 +210,11 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
#ifdef __EXX // set xc type before the first cal of xc in pelec->init_scf
if (GlobalC::exx_info.info_ri.real_number)
{
this->exd->exx_beforescf(this->kv, *this->p_chgmix, GlobalC::ucell, this->pv, orb_);
this->exd->exx_beforescf(this->kv, *this->p_chgmix, GlobalC::ucell, orb_);
}
else
{
this->exc->exx_beforescf(this->kv, *this->p_chgmix, GlobalC::ucell, this->pv, orb_);
this->exc->exx_beforescf(this->kv, *this->p_chgmix, GlobalC::ucell, orb_);
}
#endif // __EXX

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7 changes: 6 additions & 1 deletion source/module_ri/Exx_LRI_interface.h
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Expand Up @@ -48,8 +48,13 @@ class Exx_LRI_Interface
double& get_Eexx() const { return this->exx_ptr->Eexx; }

// Processes in ESolver_KS_LCAO
/// @brief in before_all_runners: set symmetry according to irreducible k-points
/// since k-points are not reduced again after the variation of the cell and exx-symmetry must be consistent with k-points.
/// In the future, we will reduce k-points again during cell-relax, then this setting can be moved to `exx_beforescf`.
void exx_before_all_runners(const K_Vectors& kv, const UnitCell& ucell, const Parallel_2D& pv);

/// @brief in beforescf: set xc type, opt_orb, do DM mixing
void exx_beforescf(const K_Vectors& kv, const Charge_Mixing& chgmix, const UnitCell& ucell, const Parallel_2D& pv, const LCAO_Orbitals& orb);
void exx_beforescf(const K_Vectors& kv, const Charge_Mixing& chgmix, const UnitCell& ucell, const LCAO_Orbitals& orb);

/// @brief in eachiterinit: do DM mixing and calculate Hexx when entering 2nd SCF
void exx_eachiterinit(const elecstate::DensityMatrix<T, double>& dm/**< double should be Tdata if complex-PBE-DM is supported*/,
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28 changes: 16 additions & 12 deletions source/module_ri/Exx_LRI_interface.hpp
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Expand Up @@ -37,7 +37,22 @@ void Exx_LRI_Interface<T, Tdata>::read_Hexxs_cereal(const std::string& file_name
}

template<typename T, typename Tdata>
void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const K_Vectors& kv, const Charge_Mixing& chgmix, const UnitCell& ucell, const Parallel_2D& pv, const LCAO_Orbitals& orb)
void Exx_LRI_Interface<T, Tdata>::exx_before_all_runners(const K_Vectors& kv, const UnitCell& ucell, const Parallel_2D& pv)
{
// initialize the rotation matrix in AO representation
this->exx_spacegroup_symmetry = (PARAM.inp.nspin < 4 && ModuleSymmetry::Symmetry::symm_flag == 1);
if (this->exx_spacegroup_symmetry)
{
const std::array<int, 3>& period = RI_Util::get_Born_vonKarmen_period(kv);
this->symrot_.find_irreducible_sector(ucell.symm, ucell.atoms, ucell.st,
RI_Util::get_Born_von_Karmen_cells(period), period, ucell.lat);
// this->symrot_.set_Cs_rotation(this->exx_ptr->get_abfs_nchis());
this->symrot_.cal_Ms(kv, ucell, pv);
}
}

template<typename T, typename Tdata>
void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const K_Vectors& kv, const Charge_Mixing& chgmix, const UnitCell& ucell, const LCAO_Orbitals& orb)
{
#ifdef __MPI
if (GlobalC::exx_info.info_global.cal_exx)
Expand All @@ -54,17 +69,6 @@ void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const K_Vectors& kv, const Charg
XC_Functional::set_xc_type("scan");
}
}
// initialize the rotation matrix in AO representation
this->exx_spacegroup_symmetry = (PARAM.inp.nspin < 4 && ModuleSymmetry::Symmetry::symm_flag == 1);
if (this->exx_spacegroup_symmetry)
{
const std::array<int, 3>& period = RI_Util::get_Born_vonKarmen_period(kv);
this->symrot_.find_irreducible_sector(ucell.symm, ucell.atoms, ucell.st,
RI_Util::get_Born_von_Karmen_cells(period), period, ucell.lat);
// this->symrot_.set_Cs_rotation(this->exx_ptr->get_abfs_nchis());
this->symrot_.cal_Ms(kv, ucell, pv);
}

this->exx_ptr->cal_exx_ions(PARAM.inp.out_ri_cv);
}

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6 changes: 3 additions & 3 deletions source/module_ri/module_exx_symmetry/irreducible_sector.cpp
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Expand Up @@ -86,9 +86,9 @@ namespace ModuleSymmetry
return TCdouble(std::round(return_lattice_double.x), std::round(return_lattice_double.y), std::round(return_lattice_double.z));
}

void Irreducible_Sector::get_return_lattice_all(const Symmetry& symm, const Atom* atoms, const Statistics& st)
void Irreducible_Sector::cal_return_lattice_all(const Symmetry& symm, const Atom* atoms, const Statistics& st)
{
ModuleBase::TITLE("Symmetry_rotation", "get_return_lattice_all");
ModuleBase::TITLE("Symmetry_rotation", "cal_return_lattice_all");
this->return_lattice_.resize(st.nat, std::vector<TCdouble>(symm.nrotk));
for (int iat1 = 0;iat1 < st.nat;++iat1)
{
Expand Down Expand Up @@ -163,7 +163,7 @@ namespace ModuleSymmetry
this->irreducible_sector_.clear();
this->sector_stars_.clear();

if (this->return_lattice_.empty()) this->get_return_lattice_all(symm, atoms, st);
if (this->return_lattice_.empty()) this->cal_return_lattice_all(symm, atoms, st);
// if (this->atompair_stars_.empty()) this->find_irreducible_atom_pairs(symm);

// contruct {atom pair, R} set
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3 changes: 2 additions & 1 deletion source/module_ri/module_exx_symmetry/irreducible_sector.h
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Expand Up @@ -67,9 +67,10 @@ namespace ModuleSymmetry
TCdouble get_return_lattice(const Symmetry& symm,
const ModuleBase::Matrix3& gmatd, const TCdouble gtransd,
const TCdouble& posd_a1, const TCdouble& posd_a2)const;
void get_return_lattice_all(const Symmetry& symm, const Atom* atoms, const Statistics& st);

protected:
void cal_return_lattice_all(const Symmetry& symm, const Atom* atoms, const Statistics& st);

//--------------------------------------------------------------------------------
/// The sub functions to find irreducible sector: {abR}

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6 changes: 2 additions & 4 deletions source/module_ri/module_exx_symmetry/symmetry_rotation.cpp
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Expand Up @@ -95,8 +95,7 @@ namespace ModuleSymmetry
auto vec_conj = [](const std::vector<std::complex<double>>& z, const double scal = 1.0) -> std::vector<std::complex<double>>
{
std::vector<std::complex<double>> z_conj(z.size());
for (int i = 0;i < z.size();++i) { z_conj[i] = std::conj(z[i]) * scal;
}
for (int i = 0;i < z.size();++i) { z_conj[i] = std::conj(z[i]) * scal; }
return z_conj;
};
std::vector<std::vector<std::complex<double>>> dm_k_full;
Expand All @@ -110,8 +109,7 @@ namespace ModuleSymmetry
{
double factor = 1.0 / static_cast<double>(kv.kstars[ik_ibz].size());
std::vector<std::complex<double>> dm_scaled(pv.get_local_size());
for (int i = 0;i < pv.get_local_size();++i) { dm_scaled[i] = factor * dm_k_ibz[ik_ibz + is * nk][i];
}
for (int i = 0;i < pv.get_local_size();++i) { dm_scaled[i] = factor * dm_k_ibz[ik_ibz + is * nk][i]; }
dm_k_full.push_back(dm_scaled);
}
else if (vec3_eq(isym_kvd.second, -kv.kvec_d[ik_ibz], this->eps_) && this->TRS_first_) {
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10 changes: 5 additions & 5 deletions source/module_ri/module_exx_symmetry/symmetry_rotation.h
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Expand Up @@ -21,11 +21,6 @@ namespace ModuleSymmetry
//--------------------------------------------------------------------------------
// getters
const std::map<Tap, std::set<TC>>& get_irreducible_sector()const { return this->irs_.get_irreducible_sector(); }
void find_irreducible_sector(const Symmetry& symm, const Atom* atoms, const Statistics& st,
const std::vector<TC>& Rs, const TC& period, const Lattice& lat)
{
this->irs_.find_irreducible_sector(symm, atoms, st, Rs, period, lat);
}
TCdouble get_return_lattice(const Symmetry& symm,
const ModuleBase::Matrix3& gmatd, const TCdouble gtransd,
const TCdouble& posd_a1, const TCdouble& posd_a2)const
Expand All @@ -34,6 +29,11 @@ namespace ModuleSymmetry
}
//--------------------------------------------------------------------------------
// setters
void find_irreducible_sector(const Symmetry& symm, const Atom* atoms, const Statistics& st,
const std::vector<TC>& Rs, const TC& period, const Lattice& lat)
{
this->irs_.find_irreducible_sector(symm, atoms, st, Rs, period, lat);
}
void set_Cs_rotation(const std::vector<std::vector<int>>& abfs_l_nchi);
//--------------------------------------------------------------------------------
/// functions to contruct rotation matrix in AO-representation
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