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mohanchenmohanchen
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update output filenames related to dH, dS, rR
1 parent ff35fba commit cb74729

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13 files changed

+44
-44
lines changed

13 files changed

+44
-44
lines changed

‎source/module_io/cal_r_overlap_R.cpp‎

Lines changed: 7 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -274,7 +274,7 @@ void cal_r_overlap_R::out_rR(const UnitCell& ucell, const Grid_Driver& gd, const
274274
int output_R_number = 0;
275275

276276
std::stringstream tem1;
277-
tem1 << PARAM.globalv.global_out_dir << "temp-data-rR-sparse.dat";
277+
tem1 << PARAM.globalv.global_out_dir << "tmp-rr.csr";
278278
std::ofstream ofs_tem1;
279279
std::ifstream ifs_tem1;
280280

@@ -451,12 +451,12 @@ void cal_r_overlap_R::out_rR(const UnitCell& ucell, const Grid_Driver& gd, const
451451
std::stringstream ssr;
452452
if (PARAM.inp.calculation == "md" && !PARAM.inp.out_app_flag)
453453
{
454-
ssr << PARAM.globalv.global_matrix_dir << step << "_"
455-
<< "data-rR-sparse.csr";
454+
ssr << PARAM.globalv.global_matrix_dir
455+
<< "rrg" << step << ".csr";
456456
}
457457
else
458458
{
459-
ssr << PARAM.globalv.global_out_dir << "data-rR-sparse.csr";
459+
ssr << PARAM.globalv.global_out_dir << "rr.csr";
460460
}
461461

462462
if (binary) // .dat
@@ -524,12 +524,12 @@ void cal_r_overlap_R::out_rR_other(const UnitCell& ucell, const int& istep, cons
524524
std::stringstream ssr;
525525
if (PARAM.inp.calculation == "md" && !PARAM.inp.out_app_flag)
526526
{
527-
ssr << PARAM.globalv.global_matrix_dir << step << "_"
528-
<< "data-rR-sparse.csr";
527+
ssr << PARAM.globalv.global_matrix_dir
528+
<< "rrg" << step << ".csr";
529529
}
530530
else
531531
{
532-
ssr << PARAM.globalv.global_out_dir << "data-rR-sparse.csr";
532+
ssr << PARAM.globalv.global_out_dir << "rr.csr";
533533
}
534534

535535
if (GlobalV::DRANK == 0)

‎source/module_io/write_HS_R.cpp‎

Lines changed: 14 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -108,24 +108,24 @@ void ModuleIO::output_dSR(const int& istep,
108108
const bool& binary,
109109
const double& sparse_thr)
110110
{
111-
ModuleBase::TITLE("ModuleIO", "output_dSR");
112-
ModuleBase::timer::tick("ModuleIO", "output_dSR");
111+
ModuleBase::TITLE("ModuleIO", "output_dSR");
112+
ModuleBase::timer::tick("ModuleIO", "output_dSR");
113113

114+
sparse_format::cal_dS(ucell,
115+
pv,
116+
HS_Arrays,
117+
grid,
118+
two_center_bundle,
119+
orb,
120+
sparse_thr);
114121

115-
sparse_format::cal_dS(ucell,
116-
pv,
117-
HS_Arrays,
118-
grid,
119-
two_center_bundle,
120-
orb,
121-
sparse_thr);
122-
// mohan update 2024-04-01
123-
ModuleIO::save_dH_sparse(istep, pv, HS_Arrays, sparse_thr, binary, "S");
122+
// mohan update 2024-04-01
123+
ModuleIO::save_dH_sparse(istep, pv, HS_Arrays, sparse_thr, binary, "s");
124124

125-
sparse_format::destroy_dH_R_sparse(HS_Arrays);
125+
sparse_format::destroy_dH_R_sparse(HS_Arrays);
126126

127-
ModuleBase::timer::tick("ModuleIO", "output_dSR");
128-
return;
127+
ModuleBase::timer::tick("ModuleIO", "output_dSR");
128+
return;
129129
}
130130

131131
void ModuleIO::output_dHR(const int& istep,

‎source/module_io/write_HS_sparse.cpp‎

Lines changed: 18 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -435,25 +435,25 @@ void ModuleIO::save_dH_sparse(const int& istep,
435435
std::stringstream sshz[2];
436436
if (PARAM.inp.calculation == "md" && !PARAM.inp.out_app_flag)
437437
{
438-
sshx[0] << PARAM.globalv.global_matrix_dir << step << "_"
439-
<< "data-d"<<fileflag<<"Rx-sparse_SPIN0.csr";
440-
sshx[1] << PARAM.globalv.global_matrix_dir << step << "_"
441-
<< "data-d"<<fileflag<<"Rx-sparse_SPIN1.csr";
442-
sshy[0] << PARAM.globalv.global_matrix_dir << step << "_"
443-
<< "data-d"<<fileflag<<"Ry-sparse_SPIN0.csr";
444-
sshy[1] << PARAM.globalv.global_matrix_dir << step << "_"
445-
<< "data-d"<<fileflag<<"Ry-sparse_SPIN1.csr";
446-
sshz[0] << PARAM.globalv.global_matrix_dir << step << "_"
447-
<< "data-d"<<fileflag<<"Rz-sparse_SPIN0.csr";
448-
sshz[1] << PARAM.globalv.global_matrix_dir << step << "_"
449-
<< "data-d"<<fileflag<<"Rz-sparse_SPIN1.csr";
438+
sshx[0] << PARAM.globalv.global_matrix_dir
439+
<< "d"<<fileflag<<"rxs1g" << step << ".csr";
440+
sshx[1] << PARAM.globalv.global_matrix_dir
441+
<< "d"<<fileflag<<"rxs2g" << step << ".csr";
442+
sshy[0] << PARAM.globalv.global_matrix_dir
443+
<< "d"<<fileflag<<"rys1g" << step << ".csr";
444+
sshy[1] << PARAM.globalv.global_matrix_dir
445+
<< "d"<<fileflag<<"rys2g" << step << ".csr";
446+
sshz[0] << PARAM.globalv.global_matrix_dir
447+
<< "d"<<fileflag<<"rzs1g" << step << ".csr";
448+
sshz[1] << PARAM.globalv.global_matrix_dir
449+
<< "d"<<fileflag<<"rzs2g" << step << ".csr";
450450
} else {
451-
sshx[0] << PARAM.globalv.global_out_dir << "data-d"<<fileflag<<"Rx-sparse_SPIN0.csr";
452-
sshx[1] << PARAM.globalv.global_out_dir << "data-d"<<fileflag<<"Rx-sparse_SPIN1.csr";
453-
sshy[0] << PARAM.globalv.global_out_dir << "data-d"<<fileflag<<"Ry-sparse_SPIN0.csr";
454-
sshy[1] << PARAM.globalv.global_out_dir << "data-d"<<fileflag<<"Ry-sparse_SPIN1.csr";
455-
sshz[0] << PARAM.globalv.global_out_dir << "data-d"<<fileflag<<"Rz-sparse_SPIN0.csr";
456-
sshz[1] << PARAM.globalv.global_out_dir << "data-d"<<fileflag<<"Rz-sparse_SPIN1.csr";
451+
sshx[0] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rxs1.csr";
452+
sshx[1] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rxs2.csr";
453+
sshy[0] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rys1.csr";
454+
sshy[1] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rys2.csr";
455+
sshz[0] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rzs1.csr";
456+
sshz[1] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rzs2.csr";
457457
}
458458
std::ofstream g1x[2];
459459
std::ofstream g1y[2];

‎source/module_io/write_HS_sparse.h‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -26,7 +26,7 @@ void save_dH_sparse(const int& istep,
2626
LCAO_HS_Arrays& HS_Arrays,
2727
const double& sparse_thr,
2828
const bool& binary,
29-
const std::string& fileflag = "H");
29+
const std::string& fileflag = "h");
3030

3131
template <typename Tdata>
3232
void save_sparse(const std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, Tdata>>>& smat,

‎tests/03_NAO_multik/19_NO_KP_OH_nscf/data-rR-sparse.csr.ref‎ renamed to ‎tests/03_NAO_multik/19_NO_KP_OH_nscf/rr.csr.ref‎

File renamed without changes.

‎tests/03_NAO_multik/20_NO_KP_OHS_S4/data-rR-sparse.csr.ref‎ renamed to ‎tests/03_NAO_multik/20_NO_KP_OHS_S4/rr.csr.ref‎

File renamed without changes.

‎tests/03_NAO_multik/21_NO_KP_OS/data-dSRx-sparse_SPIN0.csr.ref‎ renamed to ‎tests/03_NAO_multik/21_NO_KP_OS/dsrxs1.csr.ref‎

File renamed without changes.

‎tests/03_NAO_multik/21_NO_KP_OS/data-dSRy-sparse_SPIN0.csr.ref‎ renamed to ‎tests/03_NAO_multik/21_NO_KP_OS/dsrys1.csr.ref‎

File renamed without changes.

‎tests/03_NAO_multik/21_NO_KP_OS/data-dSRz-sparse_SPIN0.csr.ref‎ renamed to ‎tests/03_NAO_multik/21_NO_KP_OS/dsrzs1.csr.ref‎

File renamed without changes.

‎tests/03_NAO_multik/22_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref‎ renamed to ‎tests/03_NAO_multik/22_NO_KP_OTdH/dhrxs1.csr.ref‎

File renamed without changes.

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