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Fix silent skip of single-precision PW onsite corrections #8231

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Fix silent skip of single-precision PW onsite corrections #8231

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21 changes: 20 additions & 1 deletion source/source_io/module_parameter/read_inp_sys.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -998,11 +998,30 @@ Available options are:
item.type = "String";
item.description = R"(Specifies the precision when performing scf calculation.
* single: single precision
* double: double precision)";
* double: double precision
PW DFT+U and DeltaSpin onsite corrections require double precision.)";
item.default_value = "double";
item.set_availability("basis_type==pw");
read_sync_string(input.precision);
item.check_value = [](const Input_Item& item, const Parameter& para) {
const Input_para& inp = para.inp;
const bool pw_onsite_solver = inp.basis_type == "pw"
&& (inp.esolver_type == "ksdft" || inp.esolver_type == "tddft");

@ABACUS-PR-BOT ABACUS-PR-BOT Oct 29, 2026

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Non-blocking: For esolver_type=tddft, switching to double precision still leaves DFT+U and spin constraints unsupported (pw::check_td_input). Please identify that solver restriction in this diagnostic while preserving early rejection.

if (pw_onsite_solver && inp.precision == "single")
{
if (inp.dft_plus_u != 0)
{
ModuleBase::WARNING_QUIT(
"ReadInput",
"PW DFT+U requires precision = double; single precision onsite corrections are not supported.");
}
if (inp.sc_mag_switch)
{
ModuleBase::WARNING_QUIT(
"ReadInput",
"PW DeltaSpin requires precision = double; single precision onsite corrections are not supported.");
}
}
// cpu single precision is not supported while float_fftw lib is not available
if (para.inp.device == "cpu" && para.inp.precision == "single")
{
Expand Down
38 changes: 38 additions & 0 deletions source/source_io/test_serial/read_input_item_test.cpp
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Expand Up @@ -63,6 +63,44 @@ class InputTest : public testing::Test
}
};

TEST_F(InputTest, PwOnsiteRequiresDoublePrecision)
{
ModuleIO::ReadInput readinput(0);
auto item = find_label("precision", readinput.input_lists);
ASSERT_NE(item, readinput.input_lists.end());

Parameter param;
Input_para& inp = TestParameters::input(param);
inp.basis_type = "pw";
inp.esolver_type = "ksdft";
inp.device = "gpu";
inp.precision = "single";

inp.dft_plus_u = 1;
testing::internal::CaptureStdout();
EXPECT_EXIT(check_item(item->second, param), ::testing::ExitedWithCode(1), "");
EXPECT_THAT(testing::internal::GetCapturedStdout(), testing::HasSubstr("PW DFT+U requires precision = double"));

inp.dft_plus_u = 0;
inp.sc_mag_switch = true;
testing::internal::CaptureStdout();
EXPECT_EXIT(check_item(item->second, param), ::testing::ExitedWithCode(1), "");
EXPECT_THAT(testing::internal::GetCapturedStdout(), testing::HasSubstr("PW DeltaSpin requires precision = double"));

inp.esolver_type = "tddft";
testing::internal::CaptureStdout();
EXPECT_EXIT(check_item(item->second, param), ::testing::ExitedWithCode(1), "");
EXPECT_THAT(testing::internal::GetCapturedStdout(), testing::HasSubstr("PW DeltaSpin requires precision = double"));

inp.precision = "double";
inp.dft_plus_u = 1;
check_item(item->second, param);
inp.dft_plus_u = 0;
inp.sc_mag_switch = false;
inp.precision = "single";
check_item(item->second, param);
}

TEST_F(InputTest, InvalidExplicitDomainDoesNotReachReadOrResetHooks)
{
ModuleIO::ReadInput reader(0);
Expand Down
1 change: 1 addition & 0 deletions source/source_pw/module_pwdft/hamilt_pw.cpp
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Expand Up @@ -175,6 +175,7 @@ HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in,
Operator<T, Device>* onsite_proj = new OnsiteProj<OperatorPW<T, Device>>(isk,
ucell,
p_dftu,
PARAM.inp.nspin,
PARAM.inp.sc_mag_switch,
(PARAM.inp.dft_plus_u > 0));
this->ops->add(onsite_proj);
Expand Down
10 changes: 6 additions & 4 deletions source/source_pw/module_pwdft/op_pw_proj.cpp
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Expand Up @@ -15,6 +15,7 @@ template<typename T, typename Device>
OnsiteProj<OperatorPW<T, Device>>::OnsiteProj(const int* isk_in,
const UnitCell* ucell_in,
Plus_U_Base* p_dftu,
const int nspin_in,
const bool cal_delta_spin,
const bool cal_dftu)
{
Expand All @@ -25,6 +26,7 @@ OnsiteProj<OperatorPW<T, Device>>::OnsiteProj(const int* isk_in,
this->has_delta_spin = cal_delta_spin;
this->has_dftu = cal_dftu;
this->dftu = p_dftu; // mohan add 2025-11-08
this->nspin = nspin_in;
}

template<typename T, typename Device>
Expand Down Expand Up @@ -149,7 +151,7 @@ void OnsiteProj<OperatorPW<T, Device>>::cal_ps_delta_spin(const int npol, const
if (npol == 1)
{
int spin_sign = 1;
if (PARAM.inp.nspin == 2)
if (this->nspin == 2)
{
spin_sign = (this->isk[this->ik] == 0) ? 1 : -1;
}
Expand Down Expand Up @@ -290,9 +292,9 @@ void OnsiteProj<OperatorPW<T, Device>>::cal_ps_dftu(
this->setup_pw_dftu_indices();
}

const int isk_val = (PARAM.inp.nspin == 2) ? this->isk[this->ik] : 0;
const std::complex<double>* pot_onsite_host = dftu->get_uterm_mat_spin(PARAM.inp.nspin, isk_val);
const int pot_onsite_size = dftu->get_size_uterm_mat_spin(PARAM.inp.nspin);
const int isk_val = (this->nspin == 2) ? this->isk[this->ik] : 0;
const std::complex<double>* pot_onsite_host = dftu->get_uterm_mat_spin(this->nspin, isk_val);
const int pot_onsite_size = dftu->get_size_uterm_mat_spin(this->nspin);
syncmem_complex_h2d_op()(this->pot_onsite_device, pot_onsite_host, pot_onsite_size);
hamilt::onsite_ps_op<Real, Device>()(
this->ctx,
Expand Down
3 changes: 3 additions & 0 deletions source/source_pw/module_pwdft/op_pw_proj.h
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Expand Up @@ -28,6 +28,7 @@ class OnsiteProj<OperatorPW<T, Device>> : public OperatorPW<T, Device>
OnsiteProj(const int* isk_in,
const UnitCell* ucell_in,
Plus_U_Base* p_dftu,
const int nspin_in,
const bool cal_delta_spin,
const bool cal_dftu);

Expand Down Expand Up @@ -67,6 +68,8 @@ class OnsiteProj<OperatorPW<T, Device>> : public OperatorPW<T, Device>

Plus_U_Base* dftu = nullptr;

int nspin = 1;

mutable int* ip_iat = nullptr;
mutable T* lambda_coeff = nullptr;
mutable int* orb_l_iat = nullptr;
Expand Down
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