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mohanchenmohanchen
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update io_dmk unittests
1 parent 9263c66 commit f4c8e5f

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5 files changed

+41
-26
lines changed

5 files changed

+41
-26
lines changed

‎source/module_io/io_dmk.cpp‎

Lines changed: 12 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -150,7 +150,8 @@ bool ModuleIO::read_dmk(const int nspin,
150150
const int nk,
151151
const Parallel_2D& pv,
152152
const std::string& dmk_dir,
153-
std::vector<std::vector<T>>& dmk)
153+
std::vector<std::vector<T>>& dmk,
154+
std::ofstream &ofs_running)
154155
{
155156
ModuleBase::TITLE("ModuleIO", "read_dmk");
156157
ModuleBase::timer::tick("ModuleIO", "read_dmk");
@@ -189,10 +190,15 @@ bool ModuleIO::read_dmk(const int nspin,
189190

190191
if (!ifs)
191192
{
192-
ModuleBase::WARNING("ModuleIO::read_dmk", "Can't open DENSITY MATRIX File < " + fn + " >.");
193+
ofs_running << " Cannot find density matrix file " << fn << " for k-point " << ik+1 << std::endl;
194+
ModuleBase::WARNING("ModuleIO::read_dmk", "Can't open density matrix (k) file < " + fn + " >.");
193195
read_success = false;
194196
break;
195197
}
198+
else
199+
{
200+
ofs_running << " Read density matrix file " << fn << " for k-point " << ik+1 << std::endl;
201+
}
196202

197203
// read the UnitCell
198204
dmk_read_ucell(ifs);
@@ -374,13 +380,15 @@ template bool ModuleIO::read_dmk<double>(const int nspin,
374380
const int nk,
375381
const Parallel_2D& pv,
376382
const std::string& dmk_dir,
377-
std::vector<std::vector<double>>& dmk);
383+
std::vector<std::vector<double>>& dmk,
384+
std::ofstream &ofs);
378385

379386
template bool ModuleIO::read_dmk<std::complex<double>>(const int nspin,
380387
const int nk,
381388
const Parallel_2D& pv,
382389
const std::string& dmk_dir,
383-
std::vector<std::vector<std::complex<double>>>& dmk);
390+
std::vector<std::vector<std::complex<double>>>& dmk,
391+
std::ofstream &ofs);
384392

385393
template void ModuleIO::write_dmk<double>(const std::vector<std::vector<double>>& dmk,
386394
const int precision,

‎source/module_io/io_dmk.h‎

Lines changed: 3 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -61,8 +61,9 @@ template <typename T>
6161
bool read_dmk(const int nspin,
6262
const int nk,
6363
const Parallel_2D& pv,
64-
const std::string& dmk_dir,
65-
std::vector<std::vector<T>>& dmk);
64+
const std::string& dmk_dir,
65+
std::vector<std::vector<T>>& dmk,
66+
std::ofstream &ofs_running);
6667

6768
/**
6869
* @brief Writes the DMK data to a file.

‎source/module_io/test/io_dmk_test.cpp‎

Lines changed: 26 additions & 20 deletions
Original file line numberDiff line numberDiff line change
@@ -102,14 +102,14 @@ void gen_dmk(std::vector<std::vector<T>>& dmk, std::vector<double>& efs, int ns
102102

103103
TEST(DMKTest, GenFileName) {
104104
std::string fname = ModuleIO::dmk_gen_fname(true, 0, 0);
105-
EXPECT_EQ(fname, "SPIN1_DM");
105+
EXPECT_EQ(fname, "dms1_nao.txt");
106106
fname = ModuleIO::dmk_gen_fname(true, 1, 1);
107-
EXPECT_EQ(fname, "SPIN2_DM");
107+
EXPECT_EQ(fname, "dms2_nao.txt");
108108

109109
fname = ModuleIO::dmk_gen_fname(false, 0, 0);
110-
EXPECT_EQ(fname, "SPIN1_K1_DM");
110+
EXPECT_EQ(fname, "dms1k1_nao.txt");
111111
fname = ModuleIO::dmk_gen_fname(false, 1, 1);
112-
EXPECT_EQ(fname, "SPIN2_K2_DM");
112+
EXPECT_EQ(fname, "dms2k2_nao.txt");
113113
};
114114

115115

@@ -139,7 +139,7 @@ TEST(DMKTest,WriteDMK) {
139139
int pass = 0;
140140
if (GlobalV::MY_RANK == 0)
141141
{
142-
std::string fn = "SPIN1_DM";
142+
std::string fn = "dms1_nao.txt";
143143
ifs.open(fn);
144144
std::string str((std::istreambuf_iterator<char>(ifs)),
145145
std::istreambuf_iterator<char>());
@@ -158,7 +158,7 @@ TEST(DMKTest,WriteDMK) {
158158
testing::HasSubstr("1.600e+00 1.700e+00 1.800e+00 1.900e+00\n"));
159159
ifs.close();
160160

161-
fn = "SPIN2_DM";
161+
fn = "dms2_nao.txt";
162162
ifs.open(fn);
163163
str = std::string((std::istreambuf_iterator<char>(ifs)),
164164
std::istreambuf_iterator<char>());
@@ -177,7 +177,7 @@ TEST(DMKTest,WriteDMK) {
177177
testing::HasSubstr("2.600e+00 2.700e+00 2.800e+00 2.900e+00\n"));
178178
ifs.close();
179179

180-
fn = "SPIN1_K1_DM";
180+
fn = "dms1k1_nao.txt";
181181
ifs.open(fn);
182182
str = std::string((std::istreambuf_iterator<char>(ifs)),
183183
std::istreambuf_iterator<char>());
@@ -198,7 +198,7 @@ TEST(DMKTest,WriteDMK) {
198198
testing::HasSubstr("(1.600e+00,1.600e+01) (1.700e+00,1.700e+01) (1.800e+00,1.800e+01) (1.900e+00,1.900e+01)\n"));
199199
ifs.close();
200200

201-
fn = "SPIN1_K2_DM";
201+
fn = "dms1k2_nao.txt";
202202
ifs.open(fn);
203203
str = std::string((std::istreambuf_iterator<char>(ifs)),
204204
std::istreambuf_iterator<char>());
@@ -219,7 +219,7 @@ TEST(DMKTest,WriteDMK) {
219219
testing::HasSubstr("(2.600e+00,1.610e+01) (2.700e+00,1.710e+01) (2.800e+00,1.810e+01) (2.900e+00,1.910e+01)\n"));
220220
ifs.close();
221221

222-
fn = "SPIN2_K1_DM";
222+
fn = "dms2k1_nao.txt";
223223
ifs.open(fn);
224224
str = std::string((std::istreambuf_iterator<char>(ifs)),
225225
std::istreambuf_iterator<char>());
@@ -240,7 +240,7 @@ TEST(DMKTest,WriteDMK) {
240240
testing::HasSubstr("(3.600e+00,1.620e+01) (3.700e+00,1.720e+01) (3.800e+00,1.820e+01) (3.900e+00,1.920e+01)\n"));
241241
ifs.close();
242242

243-
fn = "SPIN2_K2_DM";
243+
fn = "dms2k2_nao.txt";
244244
ifs.open(fn);
245245
str = std::string((std::istreambuf_iterator<char>(ifs)),
246246
std::istreambuf_iterator<char>());
@@ -260,12 +260,12 @@ TEST(DMKTest,WriteDMK) {
260260
str,
261261
testing::HasSubstr("(4.600e+00,1.630e+01) (4.700e+00,1.730e+01) (4.800e+00,1.830e+01) (4.900e+00,1.930e+01)\n"));
262262
ifs.close();
263-
remove("SPIN1_DM");
264-
remove("SPIN2_DM");
265-
remove("SPIN1_K1_DM");
266-
remove("SPIN1_K2_DM");
267-
remove("SPIN2_K1_DM");
268-
remove("SPIN2_K2_DM");
263+
remove("dms1_nao.txt");
264+
remove("dms2_nao.txt");
265+
remove("dms1k1_nao.txt");
266+
remove("dms1k2_nao.txt");
267+
remove("dms2k1_nao.txt");
268+
remove("dms2k2_nao.txt");
269269
}
270270

271271
delete ucell;
@@ -274,7 +274,7 @@ TEST(DMKTest,WriteDMK) {
274274
};
275275

276276

277-
277+
// no function in the main code calls read_dmk??? mohan note 2025-05-25
278278
TEST(DMKTest, ReadDMK) {
279279
int nlocal = 26;
280280
std::vector<std::vector<double>> dmk;
@@ -284,9 +284,12 @@ TEST(DMKTest, ReadDMK) {
284284
PARAM.sys.global_out_dir = "./";
285285

286286
init_pv(nlocal, pv);
287-
EXPECT_TRUE(ModuleIO::read_dmk(1, 1, pv, "./support/", dmk));
288-
ModuleIO::read_dmk(1, 1, pv, "./support/", dmk_multik);
289-
EXPECT_TRUE(ModuleIO::read_dmk(1, 1, pv, "./support/", dmk_multik));
287+
288+
std::ofstream ofs_running("running_log.txt");
289+
290+
EXPECT_TRUE(ModuleIO::read_dmk(1, 1, pv, "./support/", dmk, ofs_running));
291+
ModuleIO::read_dmk(1, 1, pv, "./support/", dmk_multik, ofs_running);
292+
EXPECT_TRUE(ModuleIO::read_dmk(1, 1, pv, "./support/", dmk_multik, ofs_running));
290293
EXPECT_EQ(dmk.size(), 1);
291294
EXPECT_EQ(dmk_multik.size(), 1);
292295
EXPECT_EQ(dmk[0].size(), pv.get_local_size());
@@ -297,6 +300,9 @@ TEST(DMKTest, ReadDMK) {
297300
EXPECT_NEAR(dmk_multik[0][1].real(), -4.479e-03, 1e-6);
298301
EXPECT_NEAR(dmk_multik[0][1].imag(), 3.208e-04, 1e-6);
299302
}
303+
304+
ofs_running.close();
305+
remove("running_log.txt");
300306
}
301307

302308

‎source/module_io/test/support/SPIN1_DM‎ renamed to ‎source/module_io/test/support/dms1_nao.txt‎

File renamed without changes.

‎source/module_io/test/support/SPIN1_K1_DM‎ renamed to ‎source/module_io/test/support/dms1k1_nao.txt‎

File renamed without changes.

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