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fix(input): preserve explicit magnetic mixing parameters #8185

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Merged
mohanchen merged 1 commit into from
Oct 21, 2026
Merged

fix(input): preserve explicit magnetic mixing parameters #8185

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8 changes: 4 additions & 4 deletions source/source_io/module_parameter/read_inp_estruc.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -611,14 +611,10 @@ For spin-polarized calculations (nspin=2 or nspin=4) that are difficult to conve
else if (para.input.nspin == 2)
{
para.input.mixing_beta = 0.4;
para.input.mixing_beta_mag = 1.6;
para.input.mixing_gg0_mag = 0.0;
}
else if (para.input.nspin == 4) // I will add this
{
para.input.mixing_beta = 0.4;
para.input.mixing_beta_mag = 1.6;
para.input.mixing_gg0_mag = 0.0;
}
}
};
Expand All @@ -631,6 +627,8 @@ For spin-polarized calculations (nspin=2 or nspin=4) that are difficult to conve
item.type = "Real";
item.description = R"(Mixing parameter of magnetic density.

An explicit nonnegative value is preserved even when mixing_beta is omitted.

If SCF convergence is difficult with spin polarization (nspin=2 or nspin=4), try reducing both mixing_beta and mixing_beta_mag simultaneously, e.g., mixing_beta=0.1 and mixing_beta_mag=0.1 or lower.)";

item.default_value = "4*mixing_beta, but the maximum value is 1.6.";
Expand Down Expand Up @@ -725,6 +723,8 @@ For systems that are difficult to converge, particularly metallic systems, enabl
item.type = "Real";
item.description = R"(Controls the Kerker preconditioner for magnetic-density mixing. It is disabled by default and is generally only recommended for systems whose magnetic density is difficult to converge.

An explicit value is preserved even when mixing_beta is omitted.

The magnetic-density Kerker preconditioner is bypassed when mixing_beta_mag <= 0.1, so mixing_gg0_mag has no effect in that regime. It is also unavailable when the charge-density Kerker preconditioner itself is bypassed.)";
item.default_value = "0.0";
item.unit = "";
Expand Down
66 changes: 62 additions & 4 deletions source/source_io/test_serial/read_input_item_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1357,6 +1357,62 @@ TEST_F(InputTest, HsOutputAliases)
EXPECT_EQ(TestParameters::input(param).out_hsk[0], 1);
}
}
TEST_F(InputTest, PreserveExplicitMagneticMixing)
{
const std::string filename = testing::TempDir() + "abacus_magnetic_mixing_INPUT";
for (const int nspin : {1, 2, 4})
{
const double expected_beta = nspin == 1 ? 0.8 : 0.4;
for (const bool explicit_beta : {false, true})
{
SCOPED_TRACE(nspin);
SCOPED_TRACE(explicit_beta);
{
std::ofstream input(filename.c_str());
input << "INPUT_PARAMETERS\nnspin " << nspin
<< "\nmixing_beta_mag 0.2\nmixing_gg0_mag 0.7\n";
if (explicit_beta)
{
input << "mixing_beta " << expected_beta << "\n";
}
}
ModuleIO::ReadInput reader(0);
reader.check_ntype_flag = false;
Parameter param;
reader.read_parameters(param, filename);
EXPECT_DOUBLE_EQ(param.inp.mixing_beta, expected_beta);
EXPECT_DOUBLE_EQ(param.inp.mixing_beta_mag, 0.2);
EXPECT_DOUBLE_EQ(param.inp.mixing_gg0_mag, 0.7);
EXPECT_EQ(std::remove(filename.c_str()), 0);
}
}
}

TEST_F(InputTest, DefaultMagneticMixing)
{
const std::string filename = testing::TempDir() + "abacus_default_mixing_INPUT";
for (const int nspin : {1, 2, 4})
{
SCOPED_TRACE(nspin);
{
std::ofstream input(filename.c_str());
input << "INPUT_PARAMETERS\nnspin " << nspin << "\n";
}
ModuleIO::ReadInput reader(0);
reader.check_ntype_flag = false;
Parameter param;
reader.read_parameters(param, filename);
const double expected_beta = nspin == 1 ? 0.8 : 0.4;
EXPECT_DOUBLE_EQ(param.inp.mixing_beta, expected_beta);
EXPECT_DOUBLE_EQ(param.inp.mixing_gg0_mag, 0.0);
if (nspin != 1)
{
EXPECT_DOUBLE_EQ(param.inp.mixing_beta_mag, 1.6);
}
EXPECT_EQ(std::remove(filename.c_str()), 0);
}
}

TEST_F(InputTest, Item_test2)
{
ModuleIO::ReadInput readinput(0);
Expand Down Expand Up @@ -1452,6 +1508,8 @@ TEST_F(InputTest, Item_test2)
}
{ // mixing_beta
auto it = find_label("mixing_beta", readinput.input_lists);
TestParameters::input(param).mixing_beta_mag = 0.2;
TestParameters::input(param).mixing_gg0_mag = 0.7;
TestParameters::input(param).mixing_beta = -1;
TestParameters::input(param).nspin = 1;
it->second.reset_value(it->second, param);
Expand All @@ -1461,15 +1519,15 @@ TEST_F(InputTest, Item_test2)
TestParameters::input(param).nspin = 2;
it->second.reset_value(it->second, param);
EXPECT_EQ(TestParameters::input(param).mixing_beta, 0.4);
EXPECT_EQ(TestParameters::input(param).mixing_beta_mag, 1.6);
EXPECT_EQ(TestParameters::input(param).mixing_gg0_mag, 0.0);
EXPECT_DOUBLE_EQ(TestParameters::input(param).mixing_beta_mag, 0.2);
EXPECT_DOUBLE_EQ(TestParameters::input(param).mixing_gg0_mag, 0.7);

TestParameters::input(param).mixing_beta = -1;
TestParameters::input(param).nspin = 4;
it->second.reset_value(it->second, param);
EXPECT_EQ(TestParameters::input(param).mixing_beta, 0.4);
EXPECT_EQ(TestParameters::input(param).mixing_beta_mag, 1.6);
EXPECT_EQ(TestParameters::input(param).mixing_gg0_mag, 0.0);
EXPECT_DOUBLE_EQ(TestParameters::input(param).mixing_beta_mag, 0.2);
EXPECT_DOUBLE_EQ(TestParameters::input(param).mixing_gg0_mag, 0.7);
}
{ // mixing_beta_mag
auto it = find_label("mixing_beta_mag", readinput.input_lists);
Expand Down
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