Skip to content

Commit c461e9f

Browse files
maki49maki49
committed
rename previous read/write_cube as read/write_grid
1 parent 17f8b7e commit c461e9f

File tree

18 files changed

+42
-44
lines changed

18 files changed

+42
-44
lines changed

‎source/module_elecstate/module_charge/charge_init.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -53,7 +53,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
5353
{
5454
std::stringstream ssc;
5555
ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube";
56-
if (ModuleIO::read_cube(GlobalC::Pgrid,
56+
if (ModuleIO::read_grid(GlobalC::Pgrid,
5757
(PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
5858
GlobalV::ofs_running,
5959
ssc.str(),
@@ -103,7 +103,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
103103
GlobalV::ofs_running << " try to read kinetic energy density from file : " << ssc.str()
104104
<< std::endl;
105105
// mohan update 2012-02-10, sunliang update 2023-03-09
106-
if (ModuleIO::read_cube(GlobalC::Pgrid,
106+
if (ModuleIO::read_grid(GlobalC::Pgrid,
107107
(PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
108108
GlobalV::ofs_running,
109109
ssc.str(),

‎source/module_esolver/esolver_fp.cpp‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -155,7 +155,7 @@ void ESolver_FP::after_scf(const int istep)
155155
this->pw_rhod->real2recip(this->pelec->charge->rho_save[is], this->pelec->charge->rhog_save[is]);
156156
}
157157
std::string fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_CHG.cube";
158-
ModuleIO::write_cube(GlobalC::Pgrid,
158+
ModuleIO::write_grid(GlobalC::Pgrid,
159159
data,
160160
is,
161161
PARAM.inp.nspin,
@@ -168,7 +168,7 @@ void ESolver_FP::after_scf(const int istep)
168168
if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
169169
{
170170
fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_TAU.cube";
171-
ModuleIO::write_cube(GlobalC::Pgrid,
171+
ModuleIO::write_grid(GlobalC::Pgrid,
172172
this->pelec->charge->kin_r_save[is],
173173
is,
174174
PARAM.inp.nspin,
@@ -205,7 +205,7 @@ void ESolver_FP::after_scf(const int istep)
205205
{
206206
std::string fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_POT.cube";
207207

208-
ModuleIO::write_cube(GlobalC::Pgrid,
208+
ModuleIO::write_grid(GlobalC::Pgrid,
209209
this->pelec->pot->get_effective_v(is),
210210
is,
211211
PARAM.inp.nspin,

‎source/module_esolver/esolver_ks_lcao.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1029,7 +1029,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
10291029
data = this->pelec->charge->rho_save[is];
10301030
}
10311031
std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
1032-
ModuleIO::write_cube(GlobalC::Pgrid,
1032+
ModuleIO::write_grid(GlobalC::Pgrid,
10331033
data,
10341034
is,
10351035
PARAM.inp.nspin,
@@ -1042,7 +1042,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
10421042
if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
10431043
{
10441044
fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
1045-
ModuleIO::write_cube(GlobalC::Pgrid,
1045+
ModuleIO::write_grid(GlobalC::Pgrid,
10461046
this->pelec->charge->kin_r_save[is],
10471047
is,
10481048
PARAM.inp.nspin,

‎source/module_esolver/esolver_ks_pw.cpp‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -239,7 +239,7 @@ void ESolver_KS_PW<T, Device>::before_scf(const int istep)
239239
{
240240
std::stringstream ss;
241241
ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_CHG_INI.cube";
242-
ModuleIO::write_cube(GlobalC::Pgrid,
242+
ModuleIO::write_grid(GlobalC::Pgrid,
243243
this->pelec->charge->rho[is],
244244
is,
245245
PARAM.inp.nspin,
@@ -257,7 +257,7 @@ void ESolver_KS_PW<T, Device>::before_scf(const int istep)
257257
{
258258
std::stringstream ss;
259259
ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_POT_INI.cube";
260-
ModuleIO::write_cube(GlobalC::Pgrid,
260+
ModuleIO::write_grid(GlobalC::Pgrid,
261261
this->pelec->pot->get_effective_v(is),
262262
is,
263263
PARAM.inp.nspin,
@@ -462,7 +462,7 @@ void ESolver_KS_PW<T, Device>::iter_finish(int& iter)
462462
data = this->pelec->charge->rho_save[is];
463463
}
464464
std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
465-
ModuleIO::write_cube(GlobalC::Pgrid,
465+
ModuleIO::write_grid(GlobalC::Pgrid,
466466
data,
467467
is,
468468
PARAM.inp.nspin,
@@ -475,7 +475,7 @@ void ESolver_KS_PW<T, Device>::iter_finish(int& iter)
475475
if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
476476
{
477477
fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
478-
ModuleIO::write_cube(GlobalC::Pgrid,
478+
ModuleIO::write_grid(GlobalC::Pgrid,
479479
this->pelec->charge->kin_r_save[is],
480480
is,
481481
PARAM.inp.nspin,

‎source/module_esolver/io_npz.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -73,7 +73,7 @@ void ESolver_KS_LCAO<TK, TR>::read_mat_npz(std::string& zipname, hamilt::HContai
7373
const int it = GlobalC::ucell.iat2it[iat];
7474
const int ia = GlobalC::ucell.iat2ia[iat];
7575

76-
//get atomic number (copied from write_cube.cpp)
76+
//get atomic number (copied from write_grid.cpp)
7777
std::string element = "";
7878
element = GlobalC::ucell.atoms[it].label;
7979
std::string::iterator temp = element.begin();
@@ -368,7 +368,7 @@ void ESolver_KS_LCAO<TK, TR>::output_mat_npz(std::string& zipname, const hamilt:
368368
const int it = GlobalC::ucell.iat2it[iat];
369369
const int ia = GlobalC::ucell.iat2ia[iat];
370370

371-
//get atomic number (copied from write_cube.cpp)
371+
//get atomic number (copied from write_grid.cpp)
372372
std::string element = "";
373373
element = GlobalC::ucell.atoms[it].label;
374374
std::string::iterator temp = element.begin();

‎source/module_esolver/lcao_before_scf.cpp‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -227,7 +227,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
227227
{
228228
std::stringstream ss;
229229
ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_CHG_INI.cube";
230-
ModuleIO::write_cube(GlobalC::Pgrid,
230+
ModuleIO::write_grid(GlobalC::Pgrid,
231231
this->pelec->charge->rho[is],
232232
is,
233233
PARAM.inp.nspin,
@@ -245,7 +245,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
245245
{
246246
std::stringstream ss;
247247
ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_POT_INI.cube";
248-
ModuleIO::write_cube(GlobalC::Pgrid,
248+
ModuleIO::write_grid(GlobalC::Pgrid,
249249
this->pelec->pot->get_effective_v(is),
250250
is,
251251
PARAM.inp.nspin,
@@ -291,7 +291,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
291291
for (int is = 0; is < nspin0; is++)
292292
{
293293
std::string fn = PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_CHG.cube";
294-
ModuleIO::write_cube(GlobalC::Pgrid,
294+
ModuleIO::write_grid(GlobalC::Pgrid,
295295
this->pelec->charge->rho[is],
296296
is,
297297
PARAM.inp.nspin,

‎source/module_esolver/lcao_nscf.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -196,7 +196,7 @@ void ESolver_KS_LCAO<TK, TR>::nscf() {
196196
{
197197
std::string fn = PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_POT.cube";
198198

199-
ModuleIO::write_cube(GlobalC::Pgrid,
199+
ModuleIO::write_grid(GlobalC::Pgrid,
200200
this->pelec->pot->get_effective_v(is),
201201
is,
202202
PARAM.inp.nspin,

‎source/module_esolver/pw_nscf.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -165,7 +165,7 @@ void ESolver_KS_PW<T, Device>::nscf() {
165165
{
166166
std::string fn = PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_POT.cube";
167167

168-
ModuleIO::write_cube(GlobalC::Pgrid,
168+
ModuleIO::write_grid(GlobalC::Pgrid,
169169
this->pelec->pot->get_effective_v(is),
170170
is,
171171
PARAM.inp.nspin,

‎source/module_io/cube_io.h‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -6,15 +6,15 @@ class Parallel_Grid;
66

77
namespace ModuleIO
88
{
9-
bool read_cube(
9+
bool read_grid(
1010
const Parallel_Grid& pgrid,
1111
const int my_rank,
1212
std::ofstream& ofs_running,
1313
const std::string& fn,
1414
double* const data,
1515
const int nat);
1616

17-
void write_cube(
17+
void write_grid(
1818
const Parallel_Grid& pgrid,
1919
const double* const data,
2020
const int is,

‎source/module_io/get_pchg_lcao.cpp‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -130,7 +130,7 @@ void IState_Charge::begin(Gint_Gamma& gg,
130130
// Use a const vector to store efermi for all spins, replace the original implementation:
131131
// const double ef_tmp = pelec->eferm.get_efval(is);
132132
double ef_spin = ef_all_spin[is];
133-
ModuleIO::write_cube(GlobalC::Pgrid,
133+
ModuleIO::write_grid(GlobalC::Pgrid,
134134
rho_save[is].data(),
135135
is,
136136
nspin,
@@ -256,7 +256,7 @@ void IState_Charge::begin(Gint_k& gk,
256256
ssc << global_out_dir << "BAND" << ib + 1 << "_K" << ik + 1 << "_SPIN" << is + 1 << "_CHG.cube";
257257

258258
double ef_spin = ef_all_spin[is];
259-
ModuleIO::write_cube(GlobalC::Pgrid,
259+
ModuleIO::write_grid(GlobalC::Pgrid,
260260
rho_save[is].data(),
261261
is,
262262
nspin,
@@ -315,7 +315,7 @@ void IState_Charge::begin(Gint_k& gk,
315315
ssc << global_out_dir << "BAND" << ib + 1 << "_SPIN" << is + 1 << "_CHG.cube";
316316

317317
double ef_spin = ef_all_spin[is];
318-
ModuleIO::write_cube(GlobalC::Pgrid,
318+
ModuleIO::write_grid(GlobalC::Pgrid,
319319
rho_save[is].data(),
320320
is,
321321
nspin,

0 commit comments

Comments
 (0)