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source_basis/module_ao: use the getters that already exist instead of #define private public #7952

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Merged
mohanchen merged 1 commit into from
Sep 12, 2026
Merged

source_basis/module_ao: use the getters that already exist instead of #define private public #7952

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49 changes: 33 additions & 16 deletions source/source_basis/module_ao/test/orb_nonlocal_test.cpp
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Original file line number Diff line number Diff line change
@@ -1,9 +1,7 @@
#include "gtest/gtest.h"
#include "source_base/global_variable.h"

#define private public
#include "source_basis/module_ao/orb_nonlocal.h"
#undef private

#ifdef __MPI
#include <mpi.h>
Expand Down Expand Up @@ -54,12 +52,28 @@ void NumericalNonlocalTest::SetUp() {
type_ps_ = "NC";
nproj_ = 4;

nnl.resize(nproj_);
nnl[0].rcut = 1.0;
nnl[1].rcut = 3.0;
nnl[2].rcut = 4.0;
nnl[3].rcut = 2.0;
// set_type_info takes rcut_max to be the largest rcut among the projectors.
// Numerical_Nonlocal_Lm derives its rcut from the last point of the radial
// mesh it is given, so build each projector through the public
// set_NL_proj() instead of assigning the private member directly.
const double rcut[4] = {1.0, 3.0, 4.0, 2.0};
rcut_max_ = 4.0;

// set_NL_proj asserts that both meshes are odd and longer than one point;
// the beta values are irrelevant here, only rcut is read back.
const int nr = 3;
const int nk = 3;
const double dk = 0.01;
const double dr_uniform = 0.01;
const double beta_r[nr] = {0.0, 0.0, 0.0};

nnl.resize(nproj_);
for (int i = 0; i < nproj_; ++i) {
const double r_radial[nr] = {0.0, 0.5 * rcut[i], rcut[i]};
const double rab[nr] = {0.5 * rcut[i], 0.5 * rcut[i], 0.5 * rcut[i]};
nnl[i].set_NL_proj(elem_label_, ielem_, 0, nr, rab, r_radial, beta_r,
nk, dk, dr_uniform);
}
}


Expand All @@ -72,22 +86,25 @@ TEST_F(NumericalNonlocalTest, SetTypeInfo) {

nn.set_type_info(ielem_, elem_label_, type_ps_, lmax_, nproj_, &nnl[0]);

EXPECT_EQ(nn.label, elem_label_);
EXPECT_EQ(nn.type, ielem_);
EXPECT_EQ(nn.lmax, lmax_);
EXPECT_DOUBLE_EQ(nn.rcut_max, rcut_max_);
EXPECT_EQ(nn.nproj, nproj_);
EXPECT_EQ(nn.getLabel(), elem_label_);
EXPECT_EQ(nn.getType(), ielem_);
EXPECT_EQ(nn.getLmax(), lmax_);
EXPECT_DOUBLE_EQ(nn.get_rcut_max(), rcut_max_);
EXPECT_EQ(nn.get_nproj(), nproj_);
}


TEST_F(NumericalNonlocalTest, Getters) {

nn.set_type_info(ielem_, elem_label_, type_ps_, lmax_, nproj_, &nnl[0]);

EXPECT_EQ(nn.getLmax(), nn.lmax);
EXPECT_EQ(nn.getType(), nn.type);
EXPECT_EQ(nn.getLabel(), nn.label);
EXPECT_EQ(nn.getType_ps(), nn.type_ps);
// Anchored to the values set_type_info was given, not to the members the
// getters return -- comparing a getter against its own member can only ever
// catch a getter wired to the wrong field, and cannot fail otherwise.
EXPECT_EQ(nn.getLmax(), lmax_);
EXPECT_EQ(nn.getType(), ielem_);
EXPECT_EQ(nn.getLabel(), elem_label_);
EXPECT_EQ(nn.getType_ps(), type_ps_);
EXPECT_EQ(nn.get_rcut_max(), rcut_max_);
}

Expand Down
40 changes: 24 additions & 16 deletions source/source_basis/module_ao/test/orb_read_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -4,9 +4,7 @@
#include "source_basis/module_ao/orb_atomic.h"
#include "source_basis/module_ao/orb_atomic_lm.h"

#define private public
#include "source_basis/module_ao/orb_read.h"
#undef private

#ifdef __MPI
#include <mpi.h>
Expand Down Expand Up @@ -178,7 +176,7 @@ TEST_F(LcaoOrbitalsTest, ReadOrbitals) {
EXPECT_EQ(ao0.PhiLN(L,N).getL(), L);
EXPECT_EQ(ao0.PhiLN(L,N).getChi(), N);
EXPECT_EQ(ao0.PhiLN(L,N).getNr(), 801);
EXPECT_EQ(ao0.PhiLN(L,N).getNk(), lcao_.kmesh);
EXPECT_EQ(ao0.PhiLN(L,N).getNk(), lcao_.get_kmesh());
EXPECT_EQ(ao0.PhiLN(L,N).getDk(), lcao_.dk);
EXPECT_EQ(ao0.PhiLN(L,N).getDruniform(), lcao_.dr_uniform);

Expand Down Expand Up @@ -226,7 +224,7 @@ TEST_F(LcaoOrbitalsTest, ReadOrbitals) {
EXPECT_EQ(ao1.PhiLN(L,N).getL(), L);
EXPECT_EQ(ao1.PhiLN(L,N).getChi(), N);
EXPECT_EQ(ao1.PhiLN(L,N).getNr(), 701);
EXPECT_EQ(ao1.PhiLN(L,N).getNk(), lcao_.kmesh);
EXPECT_EQ(ao1.PhiLN(L,N).getNk(), lcao_.get_kmesh());
EXPECT_EQ(ao1.PhiLN(L,N).getDk(), lcao_.dk);
EXPECT_EQ(ao1.PhiLN(L,N).getDruniform(), lcao_.dr_uniform);

Expand Down Expand Up @@ -287,7 +285,7 @@ TEST_F(LcaoOrbitalsTest, ReadOrbitals) {
EXPECT_EQ(aod.PhiLN(L,N).getL(), L);
EXPECT_EQ(aod.PhiLN(L,N).getChi(), N);
EXPECT_EQ(aod.PhiLN(L,N).getNr(), 201);
EXPECT_EQ(aod.PhiLN(L,N).getNk(), lcao_.kmesh);
EXPECT_EQ(aod.PhiLN(L,N).getNk(), lcao_.get_kmesh());
EXPECT_EQ(aod.PhiLN(L,N).getDk(), lcao_.dk);
EXPECT_EQ(aod.PhiLN(L,N).getDruniform(), lcao_.dr_uniform);

Expand All @@ -307,18 +305,28 @@ TEST_F(LcaoOrbitalsTest, Getters) {

this->lcao_read();

EXPECT_EQ(lcao_.get_ecutwfc(), lcao_.ecutwfc);
EXPECT_EQ(lcao_.get_kmesh(), lcao_.kmesh);
EXPECT_EQ(lcao_.get_dk(), lcao_.dk);
EXPECT_EQ(lcao_.get_dR(), lcao_.dR);
EXPECT_EQ(lcao_.get_Rmax(), lcao_.Rmax);
EXPECT_EQ(lcao_.get_lmax(), lcao_.lmax);
EXPECT_EQ(lcao_.get_lmax_d(), lcao_.lmax_d);
EXPECT_EQ(lcao_.get_nchimax(), lcao_.nchimax);
EXPECT_EQ(lcao_.get_nchimax_d(), lcao_.nchimax_d);
EXPECT_EQ(lcao_.get_ntype(), lcao_.ntype);
EXPECT_EQ(lcao_.get_ecutwfc(), ecutwfc_);
EXPECT_EQ(lcao_.get_dk(), dk_);
EXPECT_EQ(lcao_.get_dR(), dR_);
EXPECT_EQ(lcao_.get_Rmax(), Rmax_);
EXPECT_EQ(lcao_.get_ntype(), ntype_);
EXPECT_EQ(lcao_.get_lmax(), lmax_);
EXPECT_EQ(lcao_.get_dr_uniform(), lcao_.dr_uniform);
EXPECT_EQ(lcao_.get_rcutmax_Phi(), lcao_.rcutmax_Phi);

// The remaining four are derived by Read_Orbitals rather than passed in, so
// they are anchored to the values this fixture's inputs and orbital files
// imply -- not to the members the getters return, which cannot fail.
//
// kmesh: ecutwfc >= 20, so Read_Orbitals takes int(sqrt(ecutwfc)/dk) + 4,
// i.e. int(sqrt(123)/0.01) + 4 = 1109 + 4.
EXPECT_EQ(lcao_.get_kmesh(), 1113);
// nchimax: most orbitals of one l over both elements -- H is 2s1p and O is
// 2s2p1d, so 2 either way. lmax_d/nchimax_d come from jle.orb.
EXPECT_EQ(lcao_.get_nchimax(), 2);
EXPECT_EQ(lcao_.get_lmax_d(), 2);
EXPECT_EQ(lcao_.get_nchimax_d(), 2);
// rcutmax_Phi: largest cutoff over the elements -- H is 8 au, O is 7 au.
EXPECT_DOUBLE_EQ(lcao_.get_rcutmax_Phi(), 8.0);
}


Expand Down
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