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haozhihanhaozhihan
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remove Constructor 1-1
1 parent f6a220f commit 05e486a

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-98
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5 files changed

+98
-98
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‎source/module_lr/ao_to_mo_transformer/test/ao_to_mo_test.cpp‎

Lines changed: 36 additions & 36 deletions
Original file line numberDiff line numberDiff line change
@@ -64,18 +64,18 @@ TEST_F(AO2MOTest, DoubleSerial)
6464
{
6565
for (auto s : this->sizes)
6666
{
67-
psi::Psi<double> vo_for(s.nks, nstate, s.nocc * s.nvirt, nullptr, false);
68-
psi::Psi<double> vo_blas(s.nks, nstate, s.nocc * s.nvirt, nullptr, false);
69-
psi::Psi<double> oo_for(s.nks, nstate, s.nocc * s.nocc, nullptr, false);
70-
psi::Psi<double> oo_blas(s.nks, nstate, s.nocc * s.nocc, nullptr, false);
71-
psi::Psi<double> vv_for(s.nks, nstate, s.nvirt * s.nvirt, nullptr, false);
72-
psi::Psi<double> vv_blas(s.nks, nstate, s.nvirt * s.nvirt, nullptr, false);
67+
psi::Psi<double> vo_for(s.nks, nstate, s.nocc * s.nvirt, s.nocc * s.nvirt, false);
68+
psi::Psi<double> vo_blas(s.nks, nstate, s.nocc * s.nvirt, s.nocc * s.nvirt, false);
69+
psi::Psi<double> oo_for(s.nks, nstate, s.nocc * s.nocc, s.nocc * s.nocc, false);
70+
psi::Psi<double> oo_blas(s.nks, nstate, s.nocc * s.nocc, s.nocc * s.nocc, false);
71+
psi::Psi<double> vv_for(s.nks, nstate, s.nvirt * s.nvirt, s.nvirt * s.nvirt, false);
72+
psi::Psi<double> vv_blas(s.nks, nstate, s.nvirt * s.nvirt, s.nvirt * s.nvirt, false);
7373
int size_c = s.nks * (s.nocc + s.nvirt) * s.naos;
7474
int size_v = s.naos * s.naos;
7575
for (int istate = 0;istate < nstate;++istate)
7676
{
7777
std::vector<int> temp(s.nks, s.naos);
78-
psi::Psi<double> c(s.nks, s.nocc + s.nvirt, s.naos, temp.data(), true);
78+
psi::Psi<double> c(s.nks, s.nocc + s.nvirt, s.naos, temp, true);
7979
std::vector<container::Tensor> V(s.nks, container::Tensor(DAT::DT_DOUBLE, DEV::CpuDevice, { s.naos, s.naos }));
8080
set_rand(&c(0, 0, 0), size_c);
8181
for (auto& v : V) { set_rand(v.data<double>(), size_v); }
@@ -96,18 +96,18 @@ TEST_F(AO2MOTest, ComplexSerial)
9696
{
9797
for (auto s : this->sizes)
9898
{
99-
psi::Psi<std::complex<double>> vo_for(s.nks, nstate, s.nocc * s.nvirt, nullptr, false);
100-
psi::Psi<std::complex<double>> vo_blas(s.nks, nstate, s.nocc * s.nvirt, nullptr, false);
101-
psi::Psi<std::complex<double>> oo_for(s.nks, nstate, s.nocc * s.nocc, nullptr, false);
102-
psi::Psi<std::complex<double>> oo_blas(s.nks, nstate, s.nocc * s.nocc, nullptr, false);
103-
psi::Psi<std::complex<double>> vv_for(s.nks, nstate, s.nvirt * s.nvirt, nullptr, false);
104-
psi::Psi<std::complex<double>> vv_blas(s.nks, nstate, s.nvirt * s.nvirt, nullptr, false);
99+
psi::Psi<std::complex<double>> vo_for(s.nks, nstate, s.nocc * s.nvirt, s.nocc * s.nvirt, false);
100+
psi::Psi<std::complex<double>> vo_blas(s.nks, nstate, s.nocc * s.nvirt, s.nocc * s.nvirt, false);
101+
psi::Psi<std::complex<double>> oo_for(s.nks, nstate, s.nocc * s.nocc, s.nocc * s.nocc, false);
102+
psi::Psi<std::complex<double>> oo_blas(s.nks, nstate, s.nocc * s.nocc, s.nocc * s.nocc, false);
103+
psi::Psi<std::complex<double>> vv_for(s.nks, nstate, s.nvirt * s.nvirt, s.nvirt * s.nvirt, false);
104+
psi::Psi<std::complex<double>> vv_blas(s.nks, nstate, s.nvirt * s.nvirt, s.nvirt * s.nvirt, false);
105105
int size_c = s.nks * (s.nocc + s.nvirt) * s.naos;
106106
int size_v = s.naos * s.naos;
107107
for (int istate = 0;istate < nstate;++istate)
108108
{
109109
std::vector<int> temp(s.nks, s.naos);
110-
psi::Psi<std::complex<double>> c(s.nks, s.nocc + s.nvirt, s.naos, temp.data(), true);
110+
psi::Psi<std::complex<double>> c(s.nks, s.nocc + s.nvirt, s.naos, temp, true);
111111
std::vector<container::Tensor> V(s.nks, container::Tensor(DAT::DT_COMPLEX_DOUBLE, DEV::CpuDevice, { s.naos, s.naos }));
112112
set_rand(&c(0, 0, 0), size_c);
113113
for (auto& v : V) { set_rand(v.data<std::complex<double>>(), size_v); }
@@ -137,7 +137,7 @@ TEST_F(AO2MOTest, DoubleParallel)
137137
LR_Util::setup_2d_division(pc, s.nb, s.naos, s.nocc + s.nvirt, pV.blacs_ctxt);
138138

139139
std::vector<int> ngk_temp(s.nks, pc.get_row_size());
140-
psi::Psi<double> c(s.nks, pc.get_col_size(), pc.get_row_size(), ngk_temp.data(), true);
140+
psi::Psi<double> c(s.nks, pc.get_col_size(), pc.get_row_size(), ngk_temp, true);
141141
Parallel_2D pvo, poo, pvv;
142142
LR_Util::setup_2d_division(pvo, s.nb, s.nvirt, s.nocc, pV.blacs_ctxt);
143143
LR_Util::setup_2d_division(poo, s.nb, s.nocc, s.nocc, pV.blacs_ctxt);
@@ -148,12 +148,12 @@ TEST_F(AO2MOTest, DoubleParallel)
148148
EXPECT_GE(s.nvirt, pvo.dim0);
149149
EXPECT_GE(s.nocc, pvo.dim1);
150150
EXPECT_GE(s.naos, pc.dim0);
151-
psi::Psi<double> vo_pblas_loc(s.nks, nstate, pvo.get_local_size(), nullptr, false);
152-
psi::Psi<double> vo_gather(s.nks, nstate, s.nocc * s.nvirt, nullptr, false);
153-
psi::Psi<double> oo_pblas_loc(s.nks, nstate, poo.get_local_size(), nullptr, false);
154-
psi::Psi<double> oo_gather(s.nks, nstate, s.nocc * s.nocc, nullptr, false);
155-
psi::Psi<double> vv_pblas_loc(s.nks, nstate, pvv.get_local_size(), nullptr, false);
156-
psi::Psi<double> vv_gather(s.nks, nstate, s.nvirt * s.nvirt, nullptr, false);
151+
psi::Psi<double> vo_pblas_loc(s.nks, nstate, pvo.get_local_size(), pvo.get_local_size(), false);
152+
psi::Psi<double> vo_gather(s.nks, nstate, s.nocc * s.nvirt, s.nocc * s.nvirt, false);
153+
psi::Psi<double> oo_pblas_loc(s.nks, nstate, poo.get_local_size(), poo.get_local_size(), false);
154+
psi::Psi<double> oo_gather(s.nks, nstate, s.nocc * s.nocc, s.nocc * s.nocc, false);
155+
psi::Psi<double> vv_pblas_loc(s.nks, nstate, pvv.get_local_size(), pvv.get_local_size(), false);
156+
psi::Psi<double> vv_gather(s.nks, nstate, s.nvirt * s.nvirt, s.nvirt * s.nvirt, false);
157157
for (int istate = 0;istate < nstate;++istate)
158158
{
159159
for (int isk = 0;isk < s.nks;++isk)
@@ -174,21 +174,21 @@ TEST_F(AO2MOTest, DoubleParallel)
174174
// compare to global AX
175175
std::vector<container::Tensor> V_full(s.nks, container::Tensor(DAT::DT_DOUBLE, DEV::CpuDevice, { s.naos, s.naos }));
176176
std::vector<int> ngk_temp_1(s.nks, s.naos);
177-
psi::Psi<double> c_full(s.nks, s.nocc + s.nvirt, s.naos, ngk_temp_1.data(), true);
177+
psi::Psi<double> c_full(s.nks, s.nocc + s.nvirt, s.naos, ngk_temp_1, true);
178178
for (int isk = 0;isk < s.nks;++isk)
179179
{
180180
LR_Util::gather_2d_to_full(pV, V.at(isk).data<double>(), V_full.at(isk).data<double>(), false, s.naos, s.naos);
181181
LR_Util::gather_2d_to_full(pc, &c(isk, 0, 0), &c_full(isk, 0, 0), false, s.naos, s.nocc + s.nvirt);
182182
}
183183
if (my_rank == 0)
184184
{
185-
psi::Psi<double> vo_full_istate(s.nks, 1, s.nocc * s.nvirt, nullptr, false);
185+
psi::Psi<double> vo_full_istate(s.nks, 1, s.nocc * s.nvirt, s.nocc * s.nvirt, false);
186186
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nvirt, &vo_full_istate(0, 0, 0), false);
187187
check_eq(&vo_full_istate(0, 0, 0), &vo_gather(istate, 0, 0), s.nks * s.nocc * s.nvirt);
188-
psi::Psi<double> oo_full_istate(s.nks, 1, s.nocc * s.nocc, nullptr, false);
188+
psi::Psi<double> oo_full_istate(s.nks, 1, s.nocc * s.nocc, s.nocc * s.nocc, false);
189189
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nvirt, &oo_full_istate(0, 0, 0), false, LR::MO_TYPE::OO);
190190
check_eq(&oo_full_istate(0, 0, 0), &oo_gather(istate, 0, 0), s.nks * s.nocc * s.nocc);
191-
psi::Psi<double> vv_full_istate(s.nks, 1, s.nvirt * s.nvirt, nullptr, false);
191+
psi::Psi<double> vv_full_istate(s.nks, 1, s.nvirt * s.nvirt, s.nvirt * s.nvirt, false);
192192
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nvirt, &vv_full_istate(0, 0, 0), false, LR::MO_TYPE::VV);
193193
check_eq(&vv_full_istate(0, 0, 0), &vv_gather(istate, 0, 0), s.nks * s.nvirt * s.nvirt);
194194
}
@@ -208,18 +208,18 @@ TEST_F(AO2MOTest, ComplexParallel)
208208
LR_Util::setup_2d_division(pc, s.nb, s.naos, s.nocc + s.nvirt, pV.blacs_ctxt);
209209

210210
std::vector<int> ngk_temp_1(s.nks, pc.get_row_size());
211-
psi::Psi<std::complex<double>> c(s.nks, pc.get_col_size(), pc.get_row_size(), ngk_temp_1.data(), true);
211+
psi::Psi<std::complex<double>> c(s.nks, pc.get_col_size(), pc.get_row_size(), ngk_temp_1, true);
212212
Parallel_2D pvo, poo, pvv;
213213
LR_Util::setup_2d_division(pvo, s.nb, s.nvirt, s.nocc, pV.blacs_ctxt);
214214
LR_Util::setup_2d_division(poo, s.nb, s.nocc, s.nocc, pV.blacs_ctxt);
215215
LR_Util::setup_2d_division(pvv, s.nb, s.nvirt, s.nvirt, pV.blacs_ctxt);
216216

217-
psi::Psi<std::complex<double>> vo_pblas_loc(s.nks, nstate, pvo.get_local_size(), nullptr, false);
218-
psi::Psi<std::complex<double>> vo_gather(s.nks, nstate, s.nocc * s.nvirt, nullptr, false);
219-
psi::Psi<std::complex<double>> oo_pblas_loc(s.nks, nstate, poo.get_local_size(), nullptr, false);
220-
psi::Psi<std::complex<double>> oo_gather(s.nks, nstate, s.nocc * s.nocc, nullptr, false);
221-
psi::Psi<std::complex<double>> vv_pblas_loc(s.nks, nstate, pvv.get_local_size(), nullptr, false);
222-
psi::Psi<std::complex<double>> vv_gather(s.nks, nstate, s.nvirt * s.nvirt, nullptr, false);
217+
psi::Psi<std::complex<double>> vo_pblas_loc(s.nks, nstate, pvo.get_local_size(), pvo.get_local_size(), false);
218+
psi::Psi<std::complex<double>> vo_gather(s.nks, nstate, s.nocc * s.nvirt, s.nocc * s.nvirt, false);
219+
psi::Psi<std::complex<double>> oo_pblas_loc(s.nks, nstate, poo.get_local_size(), poo.get_local_size(), false);
220+
psi::Psi<std::complex<double>> oo_gather(s.nks, nstate, s.nocc * s.nocc, s.nocc * s.nocc, false);
221+
psi::Psi<std::complex<double>> vv_pblas_loc(s.nks, nstate, pvv.get_local_size(), pvv.get_local_size(), false);
222+
psi::Psi<std::complex<double>> vv_gather(s.nks, nstate, s.nvirt * s.nvirt, s.nvirt * s.nvirt, false);
223223
for (int istate = 0;istate < nstate;++istate)
224224
{
225225
for (int isk = 0;isk < s.nks;++isk)
@@ -241,21 +241,21 @@ TEST_F(AO2MOTest, ComplexParallel)
241241
// compare to global AX
242242
std::vector<container::Tensor> V_full(s.nks, container::Tensor(DAT::DT_COMPLEX_DOUBLE, DEV::CpuDevice, { s.naos, s.naos }));
243243
std::vector<int> ngk_temp_2(s.nks, s.naos);
244-
psi::Psi<std::complex<double>> c_full(s.nks, s.nocc + s.nvirt, s.naos, ngk_temp_2.data(), true);
244+
psi::Psi<std::complex<double>> c_full(s.nks, s.nocc + s.nvirt, s.naos, ngk_temp_2, true);
245245
for (int isk = 0;isk < s.nks;++isk)
246246
{
247247
LR_Util::gather_2d_to_full(pV, V.at(isk).data<std::complex<double>>(), V_full.at(isk).data<std::complex<double>>(), false, s.naos, s.naos);
248248
LR_Util::gather_2d_to_full(pc, &c(isk, 0, 0), &c_full(isk, 0, 0), false, s.naos, s.nocc + s.nvirt);
249249
}
250250
if (my_rank == 0)
251251
{
252-
psi::Psi<std::complex<double>> vo_full_istate(s.nks, 1, s.nocc * s.nvirt, nullptr, false);
252+
psi::Psi<std::complex<double>> vo_full_istate(s.nks, 1, s.nocc * s.nvirt, s.nocc * s.nvirt, false);
253253
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nvirt, &vo_full_istate(0, 0, 0), false);
254254
check_eq(&vo_full_istate(0, 0, 0), &vo_gather(istate, 0, 0), s.nks * s.nocc * s.nvirt);
255-
psi::Psi<std::complex<double>> oo_full_istate(s.nks, 1, s.nocc * s.nocc, nullptr, false);
255+
psi::Psi<std::complex<double>> oo_full_istate(s.nks, 1, s.nocc * s.nocc, s.nocc * s.nvirt, false);
256256
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nocc, &oo_full_istate(0, 0, 0), false, LR::MO_TYPE::OO);
257257
check_eq(&oo_full_istate(0, 0, 0), &oo_gather(istate, 0, 0), s.nks * s.nocc * s.nocc);
258-
psi::Psi<std::complex<double>> vv_full_istate(s.nks, 1, s.nvirt * s.nvirt, nullptr, false);
258+
psi::Psi<std::complex<double>> vv_full_istate(s.nks, 1, s.nvirt * s.nvirt, s.nocc * s.nvirt, false);
259259
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nvirt, &vv_full_istate(0, 0, 0), false, LR::MO_TYPE::VV);
260260
check_eq(&vv_full_istate(0, 0, 0), &vv_gather(istate, 0, 0), s.nks * s.nvirt * s.nvirt);
261261
}

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