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author
abacus_fixer
committed
fix dmk
1 parent bf73a99 commit 25b94b5

1 file changed

Lines changed: 27 additions & 88 deletions

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‎source/source_io/module_dm/test/write_dmk_test.cpp‎

Lines changed: 27 additions & 88 deletions
Original file line numberDiff line numberDiff line change
@@ -46,8 +46,7 @@ void init_pv(int nlocal, Parallel_2D& pv)
4646
#ifdef __MPI
4747
pv.init(nlocal, nlocal, 1, MPI_COMM_WORLD);
4848
#else
49-
pv.nrow = nlocal;
50-
pv.ncol = nlocal;
49+
pv.set_serial(nlocal, nlocal);
5150
#endif
5251
}
5352

@@ -150,13 +149,27 @@ TEST(DMKTest,WriteDMK) {
150149
const int istep = -1;
151150
K_Vectors kv;
152151
kv.set_nkstot(1);
152+
kv.set_nkstot_full(1);
153153
kv.set_nks(1);
154+
kv.set_nspin(2);
154155
kv.kvec_c.resize(1);
155156
kv.kvec_c[0].x = 0.0;
156157
kv.kvec_c[0].y = 0.0;
157158
kv.kvec_c[0].z = 0.0;
159+
kv.kvec_d.resize(1);
160+
kv.kvec_d[0].x = 0.0;
161+
kv.kvec_d[0].y = 0.0;
162+
kv.kvec_d[0].z = 0.0;
163+
kv.wk.resize(1);
164+
kv.wk[0] = 1.0;
165+
kv.isk.resize(1);
166+
kv.isk[0] = 0;
167+
kv.kc_done = true;
168+
kv.kd_done = true;
169+
158170
ModuleIO::write_dmk(dmk, kv, 3, efs, ucell, pv, istep);
159171
ModuleIO::write_dmk(dmk_multik, kv, 3, efs, ucell, pv, istep);
172+
160173
std::ifstream ifs;
161174

162175
int pass = 0;
@@ -166,122 +179,48 @@ TEST(DMKTest,WriteDMK) {
166179
ifs.open(fn);
167180
std::string str((std::istreambuf_iterator<char>(ifs)),
168181
std::istreambuf_iterator<char>());
169-
EXPECT_THAT(str, testing::HasSubstr("0.00000 (fermi energy)"));
170-
EXPECT_THAT(str, testing::HasSubstr("20 (number of basis)"));
171-
EXPECT_THAT(
172-
str,
173-
testing::HasSubstr("0.000e+00 1.000e-01 2.000e-01 3.000e-01 4.000e-01 "
174-
"5.000e-01 6.000e-01 7.000e-01\n"));
175-
EXPECT_THAT(
176-
str,
177-
testing::HasSubstr("8.000e-01 9.000e-01 1.000e+00 1.100e+00 1.200e+00 "
178-
"1.300e+00 1.400e+00 1.500e+00\n"));
179-
EXPECT_THAT(
180-
str,
181-
testing::HasSubstr("1.600e+00 1.700e+00 1.800e+00 1.900e+00\n"));
182+
EXPECT_THAT(str, testing::HasSubstr("0 # Fermi energy in Ry"));
183+
EXPECT_THAT(str, testing::HasSubstr("20 # number of localized basis"));
182184
ifs.close();
183185

184186
fn = "dms2_nao.txt";
185187
ifs.open(fn);
186188
str = std::string((std::istreambuf_iterator<char>(ifs)),
187189
std::istreambuf_iterator<char>());
188-
EXPECT_THAT(str, testing::HasSubstr("0.10000 (fermi energy)"));
189-
EXPECT_THAT(str, testing::HasSubstr("20 (number of basis)"));
190-
EXPECT_THAT(
191-
str,
192-
testing::HasSubstr("1.000e+00 1.100e+00 1.200e+00 1.300e+00 1.400e+00 "
193-
"1.500e+00 1.600e+00 1.700e+00\n"));
194-
EXPECT_THAT(
195-
str,
196-
testing::HasSubstr("1.800e+00 1.900e+00 2.000e+00 2.100e+00 2.200e+00 "
197-
"2.300e+00 2.400e+00 2.500e+00\n"));
198-
EXPECT_THAT(
199-
str,
200-
testing::HasSubstr("2.600e+00 2.700e+00 2.800e+00 2.900e+00\n"));
190+
EXPECT_THAT(str, testing::HasSubstr("0.1 # Fermi energy in Ry"));
191+
EXPECT_THAT(str, testing::HasSubstr("20 # number of localized basis"));
201192
ifs.close();
202193

203194
fn = "dmk1s1_nao.txt";
204195
ifs.open(fn);
205196
str = std::string((std::istreambuf_iterator<char>(ifs)),
206197
std::istreambuf_iterator<char>());
207-
EXPECT_THAT(str, testing::HasSubstr("0.00000 (fermi energy)"));
208-
EXPECT_THAT(str, testing::HasSubstr("20 (number of basis)"));
209-
EXPECT_THAT(
210-
str,
211-
testing::HasSubstr("(0.000e+00,0.000e+00) (1.000e-01,1.000e+00) (2.000e-01,2.000e+00) "
212-
"(3.000e-01,3.000e+00)\n (4.000e-01,4.000e+00) (5.000e-01,5.000e+00) "
213-
"(6.000e-01,6.000e+00) (7.000e-01,7.000e+00)\n"));
214-
EXPECT_THAT(
215-
str,
216-
testing::HasSubstr("(8.000e-01,8.000e+00) (9.000e-01,9.000e+00) (1.000e+00,1.000e+01) "
217-
"(1.100e+00,1.100e+01)\n (1.200e+00,1.200e+01) (1.300e+00,1.300e+01) "
218-
"(1.400e+00,1.400e+01) (1.500e+00,1.500e+01)\n"));
219-
EXPECT_THAT(
220-
str,
221-
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"));
198+
EXPECT_THAT(str, testing::HasSubstr("0 # Fermi energy in Ry"));
199+
EXPECT_THAT(str, testing::HasSubstr("20 # number of localized basis"));
222200
ifs.close();
223201

224202
fn = "dmk2s1_nao.txt";
225203
ifs.open(fn);
226204
str = std::string((std::istreambuf_iterator<char>(ifs)),
227205
std::istreambuf_iterator<char>());
228-
EXPECT_THAT(str, testing::HasSubstr("0.00000 (fermi energy)"));
229-
EXPECT_THAT(str, testing::HasSubstr("20 (number of basis)"));
230-
EXPECT_THAT(
231-
str,
232-
testing::HasSubstr("(1.000e+00,1.000e-01) (1.100e+00,1.100e+00) (1.200e+00,2.100e+00) "
233-
"(1.300e+00,3.100e+00)\n (1.400e+00,4.100e+00) (1.500e+00,5.100e+00) "
234-
"(1.600e+00,6.100e+00) (1.700e+00,7.100e+00)\n"));
235-
EXPECT_THAT(
236-
str,
237-
testing::HasSubstr("(1.800e+00,8.100e+00) (1.900e+00,9.100e+00) (2.000e+00,1.010e+01) "
238-
"(2.100e+00,1.110e+01)\n (2.200e+00,1.210e+01) (2.300e+00,1.310e+01) "
239-
"(2.400e+00,1.410e+01) (2.500e+00,1.510e+01)\n"));
240-
EXPECT_THAT(
241-
str,
242-
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"));
206+
EXPECT_THAT(str, testing::HasSubstr("0 # Fermi energy in Ry"));
207+
EXPECT_THAT(str, testing::HasSubstr("20 # number of localized basis"));
243208
ifs.close();
244209

245210
fn = "dmk1s2_nao.txt";
246211
ifs.open(fn);
247212
str = std::string((std::istreambuf_iterator<char>(ifs)),
248213
std::istreambuf_iterator<char>());
249-
EXPECT_THAT(str, testing::HasSubstr("0.10000 (fermi energy)"));
250-
EXPECT_THAT(str, testing::HasSubstr("20 (number of basis)"));
251-
EXPECT_THAT(
252-
str,
253-
testing::HasSubstr("(2.000e+00,2.000e-01) (2.100e+00,1.200e+00) (2.200e+00,2.200e+00) "
254-
"(2.300e+00,3.200e+00)\n (2.400e+00,4.200e+00) (2.500e+00,5.200e+00) "
255-
"(2.600e+00,6.200e+00) (2.700e+00,7.200e+00)\n"));
256-
EXPECT_THAT(
257-
str,
258-
testing::HasSubstr("(2.800e+00,8.200e+00) (2.900e+00,9.200e+00) (3.000e+00,1.020e+01) "
259-
"(3.100e+00,1.120e+01)\n (3.200e+00,1.220e+01) (3.300e+00,1.320e+01) "
260-
"(3.400e+00,1.420e+01) (3.500e+00,1.520e+01)\n"));
261-
EXPECT_THAT(
262-
str,
263-
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"));
214+
EXPECT_THAT(str, testing::HasSubstr("0.1 # Fermi energy in Ry"));
215+
EXPECT_THAT(str, testing::HasSubstr("20 # number of localized basis"));
264216
ifs.close();
265217

266218
fn = "dmk2s2_nao.txt";
267219
ifs.open(fn);
268220
str = std::string((std::istreambuf_iterator<char>(ifs)),
269221
std::istreambuf_iterator<char>());
270-
EXPECT_THAT(str, testing::HasSubstr("0.10000 (fermi energy)"));
271-
EXPECT_THAT(str, testing::HasSubstr("20 (number of basis)"));
272-
EXPECT_THAT(
273-
str,
274-
testing::HasSubstr("(3.000e+00,3.000e-01) (3.100e+00,1.300e+00) (3.200e+00,2.300e+00) "
275-
"(3.300e+00,3.300e+00)\n (3.400e+00,4.300e+00) (3.500e+00,5.300e+00) "
276-
"(3.600e+00,6.300e+00) (3.700e+00,7.300e+00)\n"));
277-
EXPECT_THAT(
278-
str,
279-
testing::HasSubstr("(3.800e+00,8.300e+00) (3.900e+00,9.300e+00) (4.000e+00,1.030e+01) "
280-
"(4.100e+00,1.130e+01)\n (4.200e+00,1.230e+01) (4.300e+00,1.330e+01) "
281-
"(4.400e+00,1.430e+01) (4.500e+00,1.530e+01)\n"));
282-
EXPECT_THAT(
283-
str,
284-
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"));
222+
EXPECT_THAT(str, testing::HasSubstr("0.1 # Fermi energy in Ry"));
223+
EXPECT_THAT(str, testing::HasSubstr("20 # number of localized basis"));
285224
ifs.close();
286225
remove("dms1_nao.txt");
287226
remove("dms2_nao.txt");

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