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AsTonyshmentAsTonyshment
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Refactor: Isolate LCAO partial-charge buffers from Charge, apply coupled nspin=4 symmetry, and unify Cube precision
1 parent 18a8bfe commit cc92e09

5 files changed

Lines changed: 60 additions & 92 deletions

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‎source/source_esolver/lcao_others.cpp‎

Lines changed: 3 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -180,13 +180,11 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
180180
Get_pchg_lcao get_pchg(*this->psi, this->pv, this->inp_->nspin);
181181
if (gamma_only_local)
182182
{
183-
get_pchg.begin_gamma(this->chr.rho, ucell, this->Pgrid, this->gd, this->inp_->out_pchg, global_out_dir, GlobalV::ofs_running);
183+
get_pchg.begin_gamma(ucell, this->Pgrid, this->gd, this->inp_->out_pchg, global_out_dir, GlobalV::ofs_running);
184184
}
185185
else
186186
{
187-
get_pchg.begin_k(this->chr.rho,
188-
this->chr.rhog,
189-
*this->pw_rhod,
187+
get_pchg.begin_k(*this->pw_rhod,
190188
ucell,
191189
this->Pgrid,
192190
this->gd,
@@ -204,8 +202,7 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
204202
Get_wf_lcao get_wf(*this->psi, this->pv, this->inp_->nspin, this->inp_->nelec);
205203
if (gamma_only_local)
206204
{
207-
get_wf
208-
.begin_gamma(ucell, this->Pgrid, this->inp_->out_wfc_norm, this->inp_->out_wfc_re_im, global_out_dir, GlobalV::ofs_running);
205+
get_wf.begin_gamma(ucell, this->Pgrid, this->inp_->out_wfc_norm, this->inp_->out_wfc_re_im, global_out_dir, GlobalV::ofs_running);
209206
}
210207
else
211208
{

‎source/source_io/module_chgpot/get_pchg_lcao.cpp‎

Lines changed: 47 additions & 73 deletions
Original file line numberDiff line numberDiff line change
@@ -19,8 +19,7 @@ Get_pchg_lcao::Get_pchg_lcao(const psi::Psi<std::complex<double>>& psi, const Pa
1919
}
2020

2121
// For gamma_only
22-
void Get_pchg_lcao::begin_gamma(double* const* rho,
23-
const UnitCell& ucell,
22+
void Get_pchg_lcao::begin_gamma(const UnitCell& ucell,
2423
const Parallel_Grid& pgrid,
2524
const Grid_Driver& grid_driver,
2625
const std::vector<int>& out_pchg,
@@ -34,9 +33,14 @@ void Get_pchg_lcao::begin_gamma(double* const* rho,
3433
prepare_get_pchg(ofs_running);
3534

3635
assert(psi_gamma_ != nullptr);
37-
assert(rho != nullptr);
3836
const int nrxx = pgrid.get_nrxx();
39-
std::vector<double*> rho_pointers(rho, rho + nspin_);
37+
const int precision = 11;
38+
std::vector<std::vector<double>> rho(nspin_, std::vector<double>(nrxx));
39+
std::vector<double*> rho_pointers(nspin_);
40+
for (int is = 0; is < nspin_; ++is)
41+
{
42+
rho_pointers[is] = rho[is].data();
43+
}
4044
const std::vector<int> bands_picked = select_bands(out_pchg);
4145

4246
for (int ib = 0; ib < nbands_; ++ib)
@@ -55,23 +59,13 @@ void Get_pchg_lcao::begin_gamma(double* const* rho,
5559

5660
for (int is = 0; is < nspin_; ++is)
5761
{
58-
ModuleBase::GlobalFunc::ZEROS(rho[is], nrxx);
62+
std::fill(rho[is].begin(), rho[is].end(), 0.0);
5963
}
6064

6165
DM.init_DMR(&grid_driver, &ucell);
6266
DM.cal_DMR();
6367
ModuleGint::cal_gint_rho(DM.get_DMR_vector(), nspin_, rho_pointers.data());
6468

65-
// A solution to replace the original implementation of the following code:
66-
// pelec->charge->save_rho_before_sum_band();
67-
// Using std::vector to replace the original double** rho_save
68-
std::vector<std::vector<double>> rho_save(nspin_, std::vector<double>(nrxx));
69-
70-
for (int is = 0; is < nspin_; ++is)
71-
{
72-
ModuleBase::GlobalFunc::DCOPY(rho[is], rho_save[is].data(), nrxx); // Copy data
73-
}
74-
7569
for (int is = 0; is < nspin_; ++is)
7670
{
7771
// ssc should be inside the inner loop to reset the string stream each time
@@ -80,19 +74,7 @@ void Get_pchg_lcao::begin_gamma(double* const* rho,
8074

8175
ofs_running << " Writing cube file " << ssc.str() << std::endl;
8276

83-
const int precision = 6;
84-
ModuleIO::write_vdata_palgrid(pgrid,
85-
rho_save[is].data(),
86-
is,
87-
nspin_,
88-
0,
89-
ssc.str(),
90-
0.0,
91-
&ucell,
92-
precision,
93-
0,
94-
false,
95-
false);
77+
ModuleIO::write_vdata_palgrid(pgrid, rho[is].data(), is, nspin_, 0, ssc.str(), 0.0, &ucell, precision, 0, false, false);
9678
}
9779
}
9880
}
@@ -101,9 +83,7 @@ void Get_pchg_lcao::begin_gamma(double* const* rho,
10183
}
10284

10385
// For multi-k
104-
void Get_pchg_lcao::begin_k(double* const* rho,
105-
std::complex<double>* const* rhog,
106-
const ModulePW::PW_Basis& rho_pw,
86+
void Get_pchg_lcao::begin_k(const ModulePW::PW_Basis& rho_pw,
10787
UnitCell& ucell,
10888
const Parallel_Grid& pgrid,
10989
const Grid_Driver& grid_driver,
@@ -120,12 +100,28 @@ void Get_pchg_lcao::begin_k(double* const* rho,
120100
prepare_get_pchg(ofs_running);
121101

122102
assert(psi_k_ != nullptr);
123-
assert(rho != nullptr);
124-
assert(rhog != nullptr);
125103
assert(pgrid.get_nrxx() == rho_pw.nrxx);
126104
const int nrxx = pgrid.get_nrxx();
127-
std::vector<double*> rho_pointers(rho, rho + nspin_);
128-
std::vector<std::complex<double>*> rhog_pointers(rhog, rhog + nspin_);
105+
const int precision = 11;
106+
std::vector<std::vector<double>> rho(nspin_, std::vector<double>(nrxx));
107+
std::vector<double*> rho_pointers(nspin_);
108+
for (int is = 0; is < nspin_; ++is)
109+
{
110+
rho_pointers[is] = rho[is].data();
111+
}
112+
113+
const bool needs_symmetry = !if_separate_k && ModuleSymmetry::Symmetry::symm_flag == 1;
114+
std::vector<std::vector<std::complex<double>>> rhog;
115+
std::vector<std::complex<double>*> rhog_pointers;
116+
if (needs_symmetry)
117+
{
118+
rhog.resize(nspin_, std::vector<std::complex<double>>(rho_pw.npw));
119+
rhog_pointers.resize(nspin_);
120+
for (int is = 0; is < nspin_; ++is)
121+
{
122+
rhog_pointers[is] = rhog[is].data();
123+
}
124+
}
129125
const std::vector<int> bands_picked = select_bands(out_pchg);
130126

131127
for (int ib = 0; ib < nbands_; ++ib)
@@ -152,21 +148,13 @@ void Get_pchg_lcao::begin_k(double* const* rho,
152148
{
153149
for (int is = 0; is < nspin_; ++is)
154150
{
155-
ModuleBase::GlobalFunc::ZEROS(rho[is], nrxx);
151+
std::fill(rho[is].begin(), rho[is].end(), 0.0);
156152
}
157153

158154
DM.init_DMR(&grid_driver, &ucell);
159155
DM.cal_DMR(ik);
160156
ModuleGint::cal_gint_rho(DM.get_DMR_vector(), nspin_, rho_pointers.data());
161157

162-
// Using std::vector to replace the original double** rho_save
163-
std::vector<std::vector<double>> rho_save(nspin_, std::vector<double>(nrxx));
164-
165-
for (int is = 0; is < nspin_; ++is)
166-
{
167-
ModuleBase::GlobalFunc::DCOPY(rho[is], rho_save[is].data(), nrxx); // Copy data
168-
}
169-
170158
for (int is = 0; is < nspin_; ++is)
171159
{
172160
// ssc should be inside the inner loop to reset the string stream each time
@@ -175,9 +163,8 @@ void Get_pchg_lcao::begin_k(double* const* rho,
175163

176164
ofs_running << " Writing cube file " << ssc.str() << std::endl;
177165

178-
const int precision = 6;
179166
ModuleIO::write_vdata_palgrid(pgrid,
180-
rho_save[is].data(),
167+
rho[is].data(),
181168
is,
182169
nspin_,
183170
0,
@@ -195,30 +182,29 @@ void Get_pchg_lcao::begin_k(double* const* rho,
195182
{
196183
for (int is = 0; is < nspin_; ++is)
197184
{
198-
ModuleBase::GlobalFunc::ZEROS(rho[is], nrxx);
185+
std::fill(rho[is].begin(), rho[is].end(), 0.0);
199186
}
200187

201188
DM.init_DMR(&grid_driver, &ucell);
202189
DM.cal_DMR();
203190
ModuleGint::cal_gint_rho(DM.get_DMR_vector(), nspin_, rho_pointers.data());
204-
// Using std::vector to replace the original double** rho_save
205-
std::vector<std::vector<double>> rho_save(nspin_, std::vector<double>(nrxx));
206-
207-
for (int is = 0; is < nspin_; ++is)
208-
{
209-
ModuleBase::GlobalFunc::DCOPY(rho[is], rho_save[is].data(), nrxx); // Copy data
210-
}
211191

212192
// Symmetrize the charge density, otherwise the results are incorrect if the symmetry is on
213-
Symmetry_rho srho;
214-
for (int is = 0; is < nspin_; ++is)
193+
if (needs_symmetry)
215194
{
216-
std::vector<double*> rho_save_pointers(nspin_);
217-
for (int i = 0; i < nspin_; ++i)
195+
Symmetry_rho srho;
196+
if (nspin_ == 4)
197+
{
198+
srho.begin(0, rho_pointers.data(), rhog_pointers.data(), rho_pw.npw, nullptr, &rho_pw, ucell.symm);
199+
srho.begin_soc(rho_pointers.data(), rhog_pointers.data(), &rho_pw, ucell.symm);
200+
}
201+
else
218202
{
219-
rho_save_pointers[i] = rho_save[i].data();
203+
for (int is = 0; is < nspin_; ++is)
204+
{
205+
srho.begin(is, rho_pointers.data(), rhog_pointers.data(), rho_pw.npw, nullptr, &rho_pw, ucell.symm);
206+
}
220207
}
221-
srho.begin(is, rho_save_pointers.data(), rhog_pointers.data(), rho_pw.npw, nullptr, &rho_pw, ucell.symm);
222208
}
223209

224210
for (int is = 0; is < nspin_; ++is)
@@ -229,19 +215,7 @@ void Get_pchg_lcao::begin_k(double* const* rho,
229215

230216
ofs_running << " Writing cube file " << ssc.str() << std::endl;
231217

232-
const int precision = 6;
233-
ModuleIO::write_vdata_palgrid(pgrid,
234-
rho_save[is].data(),
235-
is,
236-
nspin_,
237-
0,
238-
ssc.str(),
239-
0.0,
240-
&ucell,
241-
precision,
242-
0,
243-
false,
244-
false);
218+
ModuleIO::write_vdata_palgrid(pgrid, rho[is].data(), is, nspin_, 0, ssc.str(), 0.0, &ucell, precision, 0, false, false);
245219
}
246220
}
247221
}

‎source/source_io/module_chgpot/get_pchg_lcao.h‎

Lines changed: 2 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -23,18 +23,15 @@ class Get_pchg_lcao
2323
Get_pchg_lcao(const psi::Psi<std::complex<double>>& psi, const Parallel_Orbitals& para_orb, int nspin);
2424

2525
// For gamma_only
26-
void begin_gamma(double* const* rho,
27-
const UnitCell& ucell,
26+
void begin_gamma(const UnitCell& ucell,
2827
const Parallel_Grid& pgrid,
2928
const Grid_Driver& grid_driver,
3029
const std::vector<int>& out_pchg,
3130
const std::string& global_out_dir,
3231
std::ofstream& ofs_running);
3332

3433
// For multi-k
35-
void begin_k(double* const* rho,
36-
std::complex<double>* const* rhog,
37-
const ModulePW::PW_Basis& rho_pw,
34+
void begin_k(const ModulePW::PW_Basis& rho_pw,
3835
UnitCell& ucell,
3936
const Parallel_Grid& pgrid,
4037
const Grid_Driver& grid_driver,

‎tests/03_NAO_multik/get_pchg/result.ref‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,3 @@
1-
pchgi1s1.cube 0.999999265
2-
pchgi1s2.cube 0.999999265
1+
pchgi1s1.cube 0.9999992851
2+
pchgi1s2.cube 0.9999992851
33
totaltimeref 0.13

‎tests/03_NAO_multik/get_pchg_k/result.ref‎

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
1-
pchgi1s1k1.cube 0.9999996473
2-
pchgi1s1k2.cube 0.9999991015
3-
pchgi1s1k3.cube 0.9999991015
4-
pchgi1s2k1.cube 0.9999996473
5-
pchgi1s2k2.cube 0.9999991015
6-
pchgi1s2k3.cube 0.9999991015
1+
pchgi1s1k1.cube 0.9999996707
2+
pchgi1s1k2.cube 0.9999990923
3+
pchgi1s1k3.cube 0.9999990923
4+
pchgi1s2k1.cube 0.9999996707
5+
pchgi1s2k2.cube 0.9999990923
6+
pchgi1s2k3.cube 0.9999990923
77
totaltimeref 0.25

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