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linpeizePeizeLin
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Fisherd99
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update exx code format (deepmodeling#5701)
Co-authored-by: linpz <[email protected]>
1 parent 9a33d83 commit 701b3b2

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-92
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-92
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‎source/module_ri/Exx_LRI.hpp‎

Lines changed: 86 additions & 87 deletions
Original file line numberDiff line numberDiff line change
@@ -31,39 +31,38 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in, const K_Vectors &kv_in, c
3131
ModuleBase::TITLE("Exx_LRI","init");
3232
ModuleBase::timer::tick("Exx_LRI", "init");
3333

34-
// if(GlobalC::exx_info.info_global.separate_loop)
35-
// {
36-
// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::No;
37-
// Hexx_para.mixing_beta = 0;
38-
// }
39-
// else
40-
// {
41-
// if("plain"==GlobalC::CHR.mixing_mode)
42-
// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Plain;
43-
// else if("pulay"==GlobalC::CHR.mixing_mode)
44-
// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Pulay;
45-
// else
46-
// throw std::invalid_argument("exx mixing error. exx_separate_loop==false, mixing_mode!=plain or pulay");
47-
// Hexx_para.mixing_beta = GlobalC::CHR.mixing_beta;
48-
// }
49-
50-
this->mpi_comm = mpi_comm_in;
51-
this->p_kv = &kv_in;
52-
this->orb_cutoff_ = orb.cutoffs();
34+
// if(GlobalC::exx_info.info_global.separate_loop)
35+
// {
36+
// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::No;
37+
// Hexx_para.mixing_beta = 0;
38+
// }
39+
// else
40+
// {
41+
// if("plain"==GlobalC::CHR.mixing_mode)
42+
// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Plain;
43+
// else if("pulay"==GlobalC::CHR.mixing_mode)
44+
// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Pulay;
45+
// else
46+
// throw std::invalid_argument("exx mixing error. exx_separate_loop==false, mixing_mode!=plain or pulay");
47+
// Hexx_para.mixing_beta = GlobalC::CHR.mixing_beta;
48+
// }
49+
50+
this->mpi_comm = mpi_comm_in;
51+
this->p_kv = &kv_in;
52+
this->orb_cutoff_ = orb.cutoffs();
5353

5454
this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( orb, this->info.kmesh_times );
5555

56-
// #ifdef __MPI
57-
// Exx_Abfs::Util::bcast( this->info.files_abfs, 0, this->mpi_comm );
58-
// #endif
56+
// #ifdef __MPI
57+
// Exx_Abfs::Util::bcast( this->info.files_abfs, 0, this->mpi_comm );
58+
// #endif
5959

6060
const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
6161
abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom( orb, this->lcaos, this->info.kmesh_times, this->info.pca_threshold );
62-
if(this->info.files_abfs.empty()) {
63-
this->abfs = abfs_same_atom;
64-
} else {
65-
this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, orb, this->info.files_abfs, this->info.kmesh_times );
66-
}
62+
if(this->info.files_abfs.empty())
63+
{ this->abfs = abfs_same_atom;}
64+
else
65+
{ this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, orb, this->info.files_abfs, this->info.kmesh_times ); }
6766
Exx_Abfs::Construct_Orbs::print_orbs_size(this->abfs, GlobalV::ofs_running);
6867

6968
auto get_ccp_parameter = [this]() -> std::map<std::string,double>
@@ -85,15 +84,14 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in, const K_Vectors &kv_in, c
8584
throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__)); break;
8685
}
8786
};
88-
this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, this->info.ccp_type, get_ccp_parameter(), this->info.ccp_rmesh_times);
87+
this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, this->info.ccp_type, get_ccp_parameter(), this->info.ccp_rmesh_times);
8988

9089

91-
for( size_t T=0; T!=this->abfs.size(); ++T ) {
92-
GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(this->abfs[T].size())-1 );
93-
}
90+
for( size_t T=0; T!=this->abfs.size(); ++T )
91+
{ GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(this->abfs[T].size())-1 ); }
9492

9593
this->cv.set_orbitals(
96-
orb,
94+
orb,
9795
this->lcaos, this->abfs, this->abfs_ccp,
9896
this->info.kmesh_times, this->info.ccp_rmesh_times );
9997

@@ -106,19 +104,17 @@ void Exx_LRI<Tdata>::cal_exx_ions(const bool write_cv)
106104
ModuleBase::TITLE("Exx_LRI","cal_exx_ions");
107105
ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions");
108106

109-
// init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin );
107+
// init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin );
110108

111-
// this->m_abfsabfs.init_radial_table(Rradial);
112-
// this->m_abfslcaos_lcaos.init_radial_table(Rradial);
109+
// this->m_abfsabfs.init_radial_table(Rradial);
110+
// this->m_abfslcaos_lcaos.init_radial_table(Rradial);
113111

114112
std::vector<TA> atoms(GlobalC::ucell.nat);
115-
for(int iat=0; iat<GlobalC::ucell.nat; ++iat) {
116-
atoms[iat] = iat;
117-
}
113+
for(int iat=0; iat<GlobalC::ucell.nat; ++iat)
114+
{ atoms[iat] = iat; }
118115
std::map<TA,TatomR> atoms_pos;
119-
for(int iat=0; iat<GlobalC::ucell.nat; ++iat) {
120-
atoms_pos[iat] = RI_Util::Vector3_to_array3( GlobalC::ucell.atoms[ GlobalC::ucell.iat2it[iat] ].tau[ GlobalC::ucell.iat2ia[iat] ] );
121-
}
116+
for(int iat=0; iat<GlobalC::ucell.nat; ++iat)
117+
{ atoms_pos[iat] = RI_Util::Vector3_to_array3( GlobalC::ucell.atoms[ GlobalC::ucell.iat2it[iat] ].tau[ GlobalC::ucell.iat2ia[iat] ] ); }
122118
const std::array<TatomR,Ndim> latvec
123119
= {RI_Util::Vector3_to_array3(GlobalC::ucell.a1),
124120
RI_Util::Vector3_to_array3(GlobalC::ucell.a2),
@@ -137,7 +133,8 @@ void Exx_LRI<Tdata>::cal_exx_ions(const bool write_cv)
137133
list_As_Vs.first, list_As_Vs.second[0],
138134
{{"writable_Vws",true}});
139135
this->cv.Vws = LRI_CV_Tools::get_CVws(Vs);
140-
if (write_cv && GlobalV::MY_RANK == 0) { LRI_CV_Tools::write_Vs_abf(Vs, PARAM.globalv.global_out_dir + "Vs"); }
136+
if (write_cv && GlobalV::MY_RANK == 0)
137+
{ LRI_CV_Tools::write_Vs_abf(Vs, PARAM.globalv.global_out_dir + "Vs"); }
141138
this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold);
142139

143140
if(PARAM.inp.cal_force || PARAM.inp.cal_stress)
@@ -166,7 +163,8 @@ void Exx_LRI<Tdata>::cal_exx_ions(const bool write_cv)
166163
{"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}});
167164
std::map<TA,std::map<TAC,RI::Tensor<Tdata>>> &Cs = std::get<0>(Cs_dCs);
168165
this->cv.Cws = LRI_CV_Tools::get_CVws(Cs);
169-
if (write_cv && GlobalV::MY_RANK == 0) { LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs"); }
166+
if (write_cv && GlobalV::MY_RANK == 0)
167+
{ LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs"); }
170168
this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold);
171169

172170
if(PARAM.inp.cal_force || PARAM.inp.cal_stress)
@@ -185,44 +183,48 @@ void Exx_LRI<Tdata>::cal_exx_ions(const bool write_cv)
185183

186184
template<typename Tdata>
187185
void Exx_LRI<Tdata>::cal_exx_elec(const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
188-
const Parallel_Orbitals& pv,
189-
const ModuleSymmetry::Symmetry_rotation* p_symrot)
186+
const Parallel_Orbitals& pv,
187+
const ModuleSymmetry::Symmetry_rotation* p_symrot)
190188
{
191189
ModuleBase::TITLE("Exx_LRI","cal_exx_elec");
192190
ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec");
193191

194192
const std::vector<std::tuple<std::set<TA>, std::set<TA>>> judge = RI_2D_Comm::get_2D_judge(pv);
195193

194+
if(p_symrot)
195+
{ this->exx_lri.set_symmetry(true, p_symrot->get_irreducible_sector()); }
196+
else
197+
{ this->exx_lri.set_symmetry(false, {}); }
198+
196199
this->Hexxs.resize(PARAM.inp.nspin);
197200
this->Eexx = 0;
198-
(p_symrot) ? this->exx_lri.set_symmetry(true, p_symrot->get_irreducible_sector()) : this->exx_lri.set_symmetry(false, {});
199201
for(int is=0; is<PARAM.inp.nspin; ++is)
200202
{
201-
std::string suffix = ((PARAM.inp.cal_force || PARAM.inp.cal_stress) ? std::to_string(is) : "");
202-
203-
this->exx_lri.set_Ds(Ds[is], this->info.dm_threshold, suffix);
204-
this->exx_lri.cal_Hs({ "","",suffix });
205-
206-
if (!p_symrot)
207-
{
208-
this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(
209-
this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is]));
210-
}
211-
else
212-
{
213-
// reduce but not repeat
214-
auto Hs_a2D = this->exx_lri.post_2D.set_tensors_map2(this->exx_lri.Hs);
215-
// rotate locally without repeat
216-
Hs_a2D = p_symrot->restore_HR(GlobalC::ucell.symm, GlobalC::ucell.atoms, GlobalC::ucell.st, 'H', Hs_a2D);
217-
// cal energy using full Hs without repeat
218-
this->exx_lri.energy = this->exx_lri.post_2D.cal_energy(
219-
this->exx_lri.post_2D.saves["Ds_" + suffix],
220-
this->exx_lri.post_2D.set_tensors_map2(Hs_a2D));
221-
// get repeated full Hs for abacus
222-
this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(
223-
this->mpi_comm, std::move(Hs_a2D), std::get<0>(judge[is]), std::get<1>(judge[is]));
224-
}
225-
this->Eexx += std::real(this->exx_lri.energy);
203+
const std::string suffix = ((PARAM.inp.cal_force || PARAM.inp.cal_stress) ? std::to_string(is) : "");
204+
205+
this->exx_lri.set_Ds(Ds[is], this->info.dm_threshold, suffix);
206+
this->exx_lri.cal_Hs({ "","",suffix });
207+
208+
if (!p_symrot)
209+
{
210+
this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(
211+
this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is]));
212+
}
213+
else
214+
{
215+
// reduce but not repeat
216+
auto Hs_a2D = this->exx_lri.post_2D.set_tensors_map2(this->exx_lri.Hs);
217+
// rotate locally without repeat
218+
Hs_a2D = p_symrot->restore_HR(GlobalC::ucell.symm, GlobalC::ucell.atoms, GlobalC::ucell.st, 'H', Hs_a2D);
219+
// cal energy using full Hs without repeat
220+
this->exx_lri.energy = this->exx_lri.post_2D.cal_energy(
221+
this->exx_lri.post_2D.saves["Ds_" + suffix],
222+
this->exx_lri.post_2D.set_tensors_map2(Hs_a2D));
223+
// get repeated full Hs for abacus
224+
this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(
225+
this->mpi_comm, std::move(Hs_a2D), std::get<0>(judge[is]), std::get<1>(judge[is]));
226+
}
227+
this->Eexx += std::real(this->exx_lri.energy);
226228
post_process_Hexx(this->Hexxs[is]);
227229
}
228230
this->Eexx = post_process_Eexx(this->Eexx);
@@ -245,8 +247,8 @@ template<typename Tdata>
245247
double Exx_LRI<Tdata>::post_process_Eexx(const double& Eexx_in) const
246248
{
247249
ModuleBase::TITLE("Exx_LRI","post_process_Eexx");
248-
const double SPIN_multiple = std::map<int, double>{ {1,2}, {2,1}, {4,1} }.at(PARAM.inp.nspin); // why?
249-
const double frac = -SPIN_multiple;
250+
const double SPIN_multiple = std::map<int, double>{ {1,2}, {2,1}, {4,1} }.at(PARAM.inp.nspin); // why?
251+
const double frac = -SPIN_multiple;
250252
return frac * Eexx_in;
251253
}
252254

@@ -280,8 +282,7 @@ void Exx_LRI<Tdata>::cal_exx_force()
280282
for(std::size_t idim=0; idim<Ndim; ++idim) {
281283
for(const auto &force_item : this->exx_lri.force[idim]) {
282284
this->force_exx(force_item.first, idim) += std::real(force_item.second);
283-
}
284-
}
285+
} }
285286
}
286287

287288
const double SPIN_multiple = std::map<int,double>{{1,2}, {2,1}, {4,1}}.at(PARAM.inp.nspin); // why?
@@ -304,8 +305,7 @@ void Exx_LRI<Tdata>::cal_exx_stress()
304305
for(std::size_t idim0=0; idim0<Ndim; ++idim0) {
305306
for(std::size_t idim1=0; idim1<Ndim; ++idim1) {
306307
this->stress_exx(idim0,idim1) += std::real(this->exx_lri.stress(idim0,idim1));
307-
}
308-
}
308+
} }
309309
}
310310

311311
const double SPIN_multiple = std::map<int,double>{{1,2}, {2,1}, {4,1}}.at(PARAM.inp.nspin); // why?
@@ -318,16 +318,15 @@ void Exx_LRI<Tdata>::cal_exx_stress()
318318
template<typename Tdata>
319319
std::vector<std::vector<int>> Exx_LRI<Tdata>::get_abfs_nchis() const
320320
{
321-
std::vector<std::vector<int>> abfs_nchis;
322-
for (const auto& abfs_T : this->abfs)
323-
{
324-
std::vector<int> abfs_nchi_T;
325-
for (const auto& abfs_L : abfs_T) {
326-
abfs_nchi_T.push_back(abfs_L.size());
327-
}
328-
abfs_nchis.push_back(abfs_nchi_T);
329-
}
330-
return abfs_nchis;
321+
std::vector<std::vector<int>> abfs_nchis;
322+
for (const auto& abfs_T : this->abfs)
323+
{
324+
std::vector<int> abfs_nchi_T;
325+
for (const auto& abfs_L : abfs_T)
326+
{ abfs_nchi_T.push_back(abfs_L.size()); }
327+
abfs_nchis.push_back(abfs_nchi_T);
328+
}
329+
return abfs_nchis;
331330
}
332331

333332
#endif

‎source/module_ri/LRI_CV.hpp‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -37,7 +37,7 @@ LRI_CV<Tdata>::~LRI_CV()
3737

3838
template<typename Tdata>
3939
void LRI_CV<Tdata>::set_orbitals(
40-
const LCAO_Orbitals& orb,
40+
const LCAO_Orbitals& orb,
4141
const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos_in,
4242
const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_in,
4343
const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_ccp_in,
@@ -47,7 +47,7 @@ void LRI_CV<Tdata>::set_orbitals(
4747
ModuleBase::TITLE("LRI_CV", "set_orbitals");
4848
ModuleBase::timer::tick("LRI_CV", "set_orbitals");
4949

50-
this->orb_cutoff_ = orb.cutoffs();
50+
this->orb_cutoff_ = orb.cutoffs();
5151
this->lcaos = lcaos_in;
5252
this->abfs = abfs_in;
5353
this->abfs_ccp = abfs_ccp_in;
@@ -109,11 +109,11 @@ auto LRI_CV<Tdata>::cal_datas(
109109
if( R_delta.norm()*GlobalC::ucell.lat0 < Rcut )
110110
{
111111
const Tresult Data = func_DPcal_data(it0, it1, R_delta, flags);
112-
// if(Data.norm(std::numeric_limits<double>::max()) > threshold)
113-
// {
112+
// if(Data.norm(std::numeric_limits<double>::max()) > threshold)
113+
// {
114114
#pragma omp critical(LRI_CV_cal_datas)
115115
Datas[list_A0[i0]][list_A1[i1]] = Data;
116-
// }
116+
// }
117117
}
118118
}
119119
}

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