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refactor(dfpt): replace the shared fixture base class with a free-function test tool #8270

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37f605f
refactor(dfpt): replace the shared fixture base class with a free-fun…
Zanthoxylum Nov 3, 2026
68d7f3f
Merge branch 'develop' into refactor-dfpt-test-tool
Zanthoxylum Nov 3, 2026
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12 changes: 6 additions & 6 deletions source/source_pw/module_dfpt/test_serial/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -43,7 +43,7 @@ addtest(
# (see test/dfpt_test_mocks.cpp).
../test/dfpt_test_mocks.cpp
# Shared serial-side cell/basis/data fixture.
dfpt_serial_fixture.cpp)
dfpt_test_tool.cpp)

addtest(
TARGET MODULE_DFPT_rho_serial
Expand All @@ -63,7 +63,7 @@ addtest(
# (see test/dfpt_test_mocks.cpp).
../test/dfpt_test_mocks.cpp
# Shared serial-side cell/basis/data fixture.
dfpt_serial_fixture.cpp)
dfpt_test_tool.cpp)

addtest(
TARGET MODULE_DFPT_phon_serial
Expand Down Expand Up @@ -92,7 +92,7 @@ addtest(
# (see test/dfpt_test_mocks.cpp).
../test/dfpt_test_mocks.cpp
# Shared serial-side cell/basis/data fixture.
dfpt_serial_fixture.cpp)
dfpt_test_tool.cpp)

addtest(
TARGET MODULE_DFPT_q0_serial
Expand All @@ -114,7 +114,7 @@ addtest(
# (see test/dfpt_test_mocks.cpp).
../test/dfpt_test_mocks.cpp
# Shared serial-side cell/basis/data fixture.
dfpt_serial_fixture.cpp)
dfpt_test_tool.cpp)

# QE-format dyn writer + the Gamma-first q-ordering validation consumed by
# the DFPT driver (test_dfpt_write_dyn.cpp matches dfpt_write_dyn.cpp,
Expand All @@ -133,7 +133,7 @@ addtest(
# (see test/dfpt_test_mocks.cpp).
../test/dfpt_test_mocks.cpp
# Shared serial-side cell/basis/data fixture.
dfpt_serial_fixture.cpp)
dfpt_test_tool.cpp)

# Analytic libxc first-order XC kernel (empty TU without libxc, so the test
# only exists when the feature is compiled in)
Expand All @@ -156,5 +156,5 @@ if(ENABLE_LIBXC)
# (see test/dfpt_test_mocks.cpp).
../test/dfpt_test_mocks.cpp
# Shared serial-side cell/basis/data fixture.
dfpt_serial_fixture.cpp)
dfpt_test_tool.cpp)
endif()
60 changes: 43 additions & 17 deletions source/source_pw/module_dfpt/test_serial/dfpt_pert_serial_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,12 @@
// the real serial initgrids/initparameters/setuptransform path on a shared
// FFT grid, exactly like the production setup_pwrho/setup_pwwfc sequence.

#include "dfpt_serial_fixture.h"
#include "dfpt_test_tool.h"
#include "source_basis/module_pw/pw_basis.h"
#include "source_basis/module_pw/pw_basis_k.h"
#include "source_cell/qlist.h"
#include "source_cell/unitcell.h"
#include "source_pw/module_dfpt/dfpt_pw_data.h"
#include "source_base/constants.h"
#include "source_base/matrix3.h"
#include "source_base/vector3.h"
Expand Down Expand Up @@ -49,17 +54,38 @@
* - build_dv under with_u()/u_active()==false (pure-PW DFT+U safety).
*/

class DFPTPertSerialTest : public DFPTSerialBase
// per-file self-contained fixture (gtest style): owns its objects and
// calls the dfpt_test free-function utilities
class DFPTPertSerialTest : public ::testing::Test
{
protected:
ModuleBase::Matrix3 latvec_;
UnitCell ucell_;
ModulePW::PW_Basis pw_rho_;
ModulePW::PW_Basis_K pw_wfc_;
ModuleCell::QList qlist_;
ModuleDFPT::DFPT_PW_Data data_;
ModuleBase::Vector3<double> q_cart_;
Structure_Factor sf_;
ModuleDFPT::DFPT_Pert pert_;

// default (k, q): q generic, k = -q so k+q = 0; tau of atom 0
const ModuleBase::Vector3<double> k_d_{-0.13, 0.0, -0.07};
const ModuleBase::Vector3<double> q_d_{0.13, 0.0, 0.07};
const ModuleBase::Vector3<double> tau_{1.1, 2.3, 0.7};

void SetUp() override
{
DFPTSerialBase::SetUp();
dfpt_test::setup_cell(ucell_, latvec_);
dfpt_test::setup_bases(pw_rho_, pw_wfc_, qlist_, data_, ucell_, k_d_, q_d_, 2, q_cart_);
pert_.init(ucell_, &pw_rho_, &pw_wfc_, sf_);
}

void TearDown() override
{
delete[] ucell_.atoms;
ucell_.atoms = nullptr;
}
};

TEST_F(DFPTPertSerialTest, RhoGvecMatchesDistributedGcar)
Expand Down Expand Up @@ -100,8 +126,8 @@ TEST_F(DFPTPertSerialTest, DVlocDtauMatchesFiniteDifference)
// per bohr of displacement (GS stru_fac phase convention)
const double ap = -ModuleBase::TWO_PI * (w * (tau_ + eps * d));
const double am = -ModuleBase::TWO_PI * (w * (tau_ - eps * d));
const std::complex<double> fd = VlocCoulomb((w * w) * ucell_.tpiba2)
* (std::polar(1.0, ap) - std::polar(1.0, am)) / (2.0 * eps * lat0_);
const std::complex<double> fd = dfpt_test::vloc_coulomb(ucell_.atoms[0].ncpp.zv, ucell_.omega, (w * w) * ucell_.tpiba2)
* (std::polar(1.0, ap) - std::polar(1.0, am)) / (2.0 * eps * dfpt_test::lat0);
EXPECT_NEAR(dv[ig].real(), fd.real(), 1.0e-9);
EXPECT_NEAR(dv[ig].imag(), fd.imag(), 1.0e-9);
}
Expand All @@ -120,7 +146,7 @@ TEST_F(DFPTPertSerialTest, ApplyDvConvolutionMatchesAnalyticMatrixElement)
ASSERT_EQ(dv_recip.size(), static_cast<size_t>(pw_rho_.npw));
for (int ig = 0; ig < pw_rho_.npw; ++ig)
{
const std::complex<double> expect = AnalyticDVloc(0, pw_rho_.gcar[ig] + q_cart_);
const std::complex<double> expect = dfpt_test::analytic_dvloc(ucell_, tau_, 0, pw_rho_.gcar[ig] + q_cart_);
EXPECT_NEAR(dv_recip[ig].real(), expect.real(), 1.0e-9);
EXPECT_NEAR(dv_recip[ig].imag(), expect.imag(), 1.0e-9);
}
Expand All @@ -131,16 +157,16 @@ TEST_F(DFPTPertSerialTest, ApplyDvConvolutionMatchesAnalyticMatrixElement)
int ig_zero = -1, ig_x = -1, ig_y = -1;
for (int ig = 0; ig < npwk; ++ig)
{
const long long key = GKey(pw_wfc_.getgpluskcar(0, ig) - kc);
if (key == FKey(0, 0, 0))
const long long key = dfpt_test::gkey(pw_wfc_.getgpluskcar(0, ig) - kc, dfpt_test::cubic_edge);
if (key == dfpt_test::fkey(0, 0, 0))
{
ig_zero = ig;
}
else if (key == FKey(1, 0, 0))
else if (key == dfpt_test::fkey(1, 0, 0))
{
ig_x = ig;
}
else if (key == FKey(0, 1, 0))
else if (key == dfpt_test::fkey(0, 1, 0))
{
ig_y = ig;
}
Expand Down Expand Up @@ -168,9 +194,9 @@ TEST_F(DFPTPertSerialTest, ApplyDvConvolutionMatchesAnalyticMatrixElement)
for (int igl = 0; igl < kq.get_npwk(); ++igl)
{
const ModuleBase::Vector3<double> gpp = kq.get_gcar(igl);
const std::complex<double> e0 = AnalyticDVloc(0, gpp + q_cart_);
const std::complex<double> e1 = 0.7 * AnalyticDVloc(0, gpp - g1 + q_cart_)
+ std::complex<double>(0.3, 0.2) * AnalyticDVloc(0, gpp - g2 + q_cart_);
const std::complex<double> e0 = dfpt_test::analytic_dvloc(ucell_, tau_, 0, gpp + q_cart_);
const std::complex<double> e1 = 0.7 * dfpt_test::analytic_dvloc(ucell_, tau_, 0, gpp - g1 + q_cart_)
+ std::complex<double>(0.3, 0.2) * dfpt_test::analytic_dvloc(ucell_, tau_, 0, gpp - g2 + q_cart_);
EXPECT_NEAR(d0[igl].real(), e0.real(), 1.0e-8);
EXPECT_NEAR(d0[igl].imag(), e0.imag(), 1.0e-8);
EXPECT_NEAR(d1[igl].real(), e1.real(), 1.0e-8);
Expand All @@ -180,7 +206,7 @@ TEST_F(DFPTPertSerialTest, ApplyDvConvolutionMatchesAnalyticMatrixElement)

TEST_F(DFPTPertSerialTest, BuildVkbL0MatchesIndependentSimpson)
{
MakeNCAtom();
dfpt_test::make_nc_atom(ucell_);
const int npwk = pw_wfc_.npwk[0];
std::vector<ModuleBase::Vector3<double>> gk(npwk);
for (int ig = 0; ig < npwk; ++ig)
Expand Down Expand Up @@ -245,7 +271,7 @@ TEST_F(DFPTPertSerialTest, BuildVkbL0MatchesIndependentSimpson)

TEST_F(DFPTPertSerialTest, DVnlDtauMatchesOperatorFiniteDifference)
{
MakeNCAtom();
dfpt_test::make_nc_atom(ucell_);
const int npwk = pw_wfc_.npwk[0];
ModuleDFPT::DFPT_KQ_Basis kq;
kq.init(&pw_wfc_, &pw_rho_, q_cart_, 0);
Expand Down Expand Up @@ -354,7 +380,7 @@ TEST_F(DFPTPertSerialTest, DVnlDtauMatchesOperatorFiniteDifference)
}
for (int igl = 0; igl < npwkq; ++igl)
{
fd[igl] /= (2.0 * eps * lat0_);
fd[igl] /= (2.0 * eps * dfpt_test::lat0);
EXPECT_NEAR(dv_psi[b][igl].real(), fd[igl].real(), 1.0e-7);
EXPECT_NEAR(dv_psi[b][igl].imag(), fd[igl].imag(), 1.0e-7);
}
Expand All @@ -364,7 +390,7 @@ TEST_F(DFPTPertSerialTest, DVnlDtauMatchesOperatorFiniteDifference)
TEST_F(DFPTPertSerialTest, NonlocalPathRejectsUltrasoft)
{
::testing::FLAGS_gtest_death_test_style = "threadsafe";
MakeNCAtom();
dfpt_test::make_nc_atom(ucell_);
ucell_.atoms[0].ncpp.tvanp = true;
const int npwk = pw_wfc_.npwk[0];
psi::Psi<std::complex<double>> psi(1, 1, npwk, npwk, true);
Expand Down
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