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Merged
dyzheng merged 2 commits into from
Sep 1, 2023
Merged

Feature: support symmetry=0 for exx #2868

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5f3c0c3
symmetry=0 for exx
maki49 Aug 28, 2023
8a52394
fix Vs for HF
maki49 Aug 29, 2023
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6 changes: 4 additions & 2 deletions source/module_cell/klist.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -483,7 +483,7 @@ bool K_Vectors::read_kpoints(const std::string &fn)
}
}

this->nks = this->nkstot;
this->nkstot_full = this->nks = this->nkstot;

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"nkstot",nkstot);
return 1;
Expand Down Expand Up @@ -546,7 +546,7 @@ void K_Vectors::update_use_ibz( void )
ModuleBase::TITLE("K_Vectors","update_use_ibz");
assert( nkstot_ibz > 0 );

// update nkstot
// update nkstot
this->nkstot = this->nkstot_ibz;

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"nkstot now",nkstot);
Expand Down Expand Up @@ -1035,6 +1035,8 @@ void K_Vectors::mpi_k(void)

Parallel_Common::bcast_int(nkstot);

Parallel_Common::bcast_int(nkstot_full);

Parallel_Common::bcast_int(nmp, 3);

Parallel_Common::bcast_double(koffset, 3);
Expand Down
5 changes: 3 additions & 2 deletions source/module_cell/klist.h
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Expand Up @@ -23,8 +23,9 @@ class K_Vectors
std::vector<int> ibz2bz; // mohan added 2009-05-18

int nks; // number of k points in this pool(processor, up+dw)
int nkstot; // total number of k points
int nkstot_ibz;
int nkstot; /// total number of k points, equal to nkstot_ibz after reducing k points
int nkstot_ibz; /// number of k points in IBZ
int nkstot_full; /// number of k points in full k mesh

int nmp[3]; // Number of Monhorst-Pack

Expand Down
6 changes: 3 additions & 3 deletions source/module_io/input_conv.cpp
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Expand Up @@ -570,9 +570,9 @@ void Input_Conv::Convert(void)
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
if (INPUT.calculation != "nscf")
ModuleSymmetry::Symmetry::symm_flag = -1;
// EXX does not support symmetry=1
if (INPUT.calculation != "nscf" && INPUT.symmetry == "1")
ModuleSymmetry::Symmetry::symm_flag = 0;
}
#endif // __LCAO
#endif // __EXX
Expand Down
2 changes: 1 addition & 1 deletion source/module_ri/Exx_LRI.hpp
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Expand Up @@ -78,7 +78,7 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in, const K_Vectors &kv_in)
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, info.ccp_type, get_ccp_parameter(), this->info.ccp_rmesh_times, p_kv->nks );
this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, info.ccp_type, get_ccp_parameter(), this->info.ccp_rmesh_times, p_kv->nkstot_full);


for( size_t T=0; T!=this->abfs.size(); ++T )
Expand Down
24 changes: 18 additions & 6 deletions source/module_ri/RI_2D_Comm.hpp
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Expand Up @@ -18,6 +18,13 @@
#include <string>
#include <stdexcept>

inline RI::Tensor<double> tensor_conj(const RI::Tensor<double>& t) { return t; }
inline RI::Tensor<std::complex<double>> tensor_conj(const RI::Tensor<std::complex<double>>& t)
{
RI::Tensor<std::complex<double>> r(t.shape);
for (int i = 0;i < t.data->size();++i)(*r.data)[i] = std::conj((*t.data)[i]);
return r;
}
template<typename Tdata, typename Tmatrix>
auto RI_2D_Comm::split_m2D_ktoR(const K_Vectors &kv, const std::vector<const Tmatrix*> &mks_2D, const Parallel_Orbitals &pv)
-> std::vector<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>>
Expand All @@ -42,11 +49,16 @@ auto RI_2D_Comm::split_m2D_ktoR(const K_Vectors &kv, const std::vector<const Tma
RI::Tensor<Tdata_m> mk_2D = RI_Util::Matrix_to_Tensor<Tdata_m>(*mks_2D[ik]);
const Tdata_m frac = SPIN_multiple
* RI::Global_Func::convert<Tdata_m>( std::exp(
- ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell)*GlobalC::ucell.latvec))));
if(mR_2D.empty())
mR_2D = RI::Global_Func::convert<Tdata>(mk_2D * frac);
else
mR_2D = mR_2D + RI::Global_Func::convert<Tdata>(mk_2D * frac);
-ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * (kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell) * GlobalC::ucell.latvec))));
auto set_mR_2D = [&mR_2D](auto&& mk_frac) {
if (mR_2D.empty())
mR_2D = RI::Global_Func::convert<Tdata>(mk_frac);
else
mR_2D = mR_2D + RI::Global_Func::convert<Tdata>(mk_frac);
};
if (static_cast<int>(std::round(SPIN_multiple * kv.wk[ik] * kv.nkstot_full)) == 2)
set_mR_2D(mk_2D * (frac * 0.5) + tensor_conj(mk_2D * (frac * 0.5)));
else set_mR_2D(mk_2D * frac);
}

for(int iwt0_2D=0; iwt0_2D!=mR_2D.shape[0]; ++iwt0_2D)
Expand Down Expand Up @@ -122,7 +134,7 @@ void RI_2D_Comm::add_Hexx(
if(GlobalV::GAMMA_ONLY_LOCAL)
lm.set_HSgamma(iwt0, iwt1,
RI::Global_Func::convert<double>(H(iw0_b, iw1_b)) * RI::Global_Func::convert<double>(frac),
lm.Hloc.data());
lm.Hloc.data());
else
lm.set_HSk(iwt0, iwt1,
RI::Global_Func::convert<std::complex<double>>(H(iw0_b, iw1_b)) * frac,
Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/281_NO_KP_HSE/INPUT
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Expand Up @@ -2,7 +2,7 @@ INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
ntype 1
symmetry -1
symmetry 0
gamma_only 0
nspin 1

Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/283_NO_KP_HF/INPUT
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Expand Up @@ -2,7 +2,7 @@ INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
ntype 1
symmetry -1
symmetry 0
gamma_only 0
nspin 1

Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/284_NO_KP_PBE0/INPUT
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Expand Up @@ -2,7 +2,7 @@ INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
ntype 1
symmetry -1
symmetry 0
gamma_only 0
nspin 1

Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/285_NO_KP_RE_HSE/INPUT
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Expand Up @@ -2,7 +2,7 @@ INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
ntype 1
symmetry -1
symmetry 0
gamma_only 0
nspin 1

Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/286_NO_KP_CR_HSE/INPUT
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Expand Up @@ -2,7 +2,7 @@ INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
ntype 1
symmetry -1
symmetry 0
gamma_only 0
nspin 1

Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/381_NO_GO_S1_HSE/INPUT
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Expand Up @@ -3,7 +3,7 @@ INPUT_PARAMETERS
suffix autotest
calculation scf
ntype 2
symmetry -1
symmetry 0
nspin 1
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/382_NO_GO_S2_HSE/INPUT
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Expand Up @@ -3,7 +3,7 @@ INPUT_PARAMETERS
suffix autotest
calculation scf
ntype 2
symmetry -1
symmetry 0
nspin 2
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/383_NO_GO_SO_HSE/INPUT
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Expand Up @@ -3,7 +3,7 @@ INPUT_PARAMETERS
suffix autotest
calculation scf
ntype 2
symmetry -1
symmetry 0
nspin 4
lspinorb 1
noncolin 1
Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/385_NO_GO_RE_S1_HSE/INPUT
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Expand Up @@ -3,7 +3,7 @@ INPUT_PARAMETERS
suffix autotest
calculation relax
ntype 2
symmetry -1
symmetry 0
nspin 1
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/386_NO_GO_MD_S1_HSE/INPUT
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Expand Up @@ -3,7 +3,7 @@ INPUT_PARAMETERS
suffix autotest
calculation md
ntype 2
symmetry -1
symmetry 0
nspin 1
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
Expand Down