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Fix::Change the gamma_only_lcao when nspin=4 #5322

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Merged
merged 3 commits into from
Oct 23, 2024
Merged

Fix::Change the gamma_only_lcao when nspin=4 #5322

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d894c58
change the gamma_only_lcao when nspin=4
A-006 Oct 22, 2024
1dab348
Merge branch 'develop' into para23
A-006 Oct 23, 2024
6c2f334
Merge branch 'develop' into para23
mohanchen Oct 23, 2024
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10 changes: 8 additions & 2 deletions source/module_io/read_input_item_elec_stru.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -469,8 +469,7 @@ void ReadInput::item_elec_stru()
GlobalV::ofs_warning << " WARNING : gamma_only has not been implemented for pw yet" << std::endl;
GlobalV::ofs_warning << "gamma_only is not supported in the pw model" << std::endl;
GlobalV::ofs_warning << " the INPUT parameter gamma_only has been reset to 0" << std::endl;
GlobalV::ofs_warning << " and a new KPT is generated with "
"gamma point as the only k point"<< std::endl;
GlobalV::ofs_warning << " and a new KPT is generated with gamma point as the only k point"<< std::endl;
GlobalV::ofs_warning << " Auto generating k-points file: " << para.input.kpoint_file << std::endl;
std::ofstream ofs(para.input.kpoint_file.c_str());
ofs << "K_POINTS" << std::endl;
Expand All @@ -479,6 +478,13 @@ void ReadInput::item_elec_stru()
ofs << "1 1 1 0 0 0" << std::endl;
ofs.close();
}
if (para.input.basis_type == "lcao" && para.input.gamma_only)
{
if (para.input.nspin == 4)
{
ModuleBase::WARNING_QUIT("NOTICE", "nspin=4(soc or noncollinear-spin) does not support gamma only calculation");
}
}
};
this->add_item(item);
}
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1 change: 1 addition & 0 deletions source/module_io/read_set_globalv.cpp
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Expand Up @@ -63,6 +63,7 @@ void ReadInput::set_globalv(Parameter& para)
{
para.sys.deepks_setorb = true;
}
/// set the noncolin and lspinorb from nspin
switch (para.input.nspin)
{
case 4:
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8 changes: 8 additions & 0 deletions source/module_io/test_serial/read_input_item_test.cpp
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Expand Up @@ -820,6 +820,14 @@ TEST_F(InputTest, Item_test)
ifs.close();
EXPECT_EQ(line, "K_POINTS");

param.input.basis_type = "lcao";
param.input.gamma_only = true;
param.input.nspin = 4;
testing::internal::CaptureStdout();
EXPECT_EXIT(it->second.reset_value(it->second, param), ::testing::ExitedWithCode(0), "");
output = testing::internal::GetCapturedStdout();
EXPECT_THAT(output, testing::HasSubstr("NOTICE"));

}
{ // out_mat_r
auto it = find_label("out_mat_r", readinput.input_lists);
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