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Fix: some easy-to-fix problems in [Code scan] issues #7582

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Fix: some easy-to-fix problems in [Code scan] issues #7582

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54cc6c0
fix(tools): correct syntax error in RT-TDDFT projection tool
Critsium-xy Jul 2, 2026
64edf18
fix(tools): repair empty else branch in generate_orbital_mixstru.sh
Critsium-xy Jul 2, 2026
2cf3166
fix(nao): reject one-past angular momentum index in TwoCenterTable
Critsium-xy Jul 2, 2026
4d6d6f3
fix(container): copy innermost dimension when slicing 3D tensors
Critsium-xy Jul 2, 2026
9e77036
fix(esolver): delete OFDFT KEDF_Manager with scalar delete
Critsium-xy Jul 2, 2026
12f66ac
fix(ci): use consistent SuperLU_DIST32_ROOT variable in path exports
Critsium-xy Jul 2, 2026
db5774d
fix(io): read LATTICE_PARAMETER blocks consistently in STRU parsers
Critsium-xy Jul 2, 2026
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6 changes: 3 additions & 3 deletions .github/workflows/ase_plugin_test.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -48,9 +48,9 @@ jobs:
- name: Configure & Build ABACUS (GNU)
run: |
git config --global --add safe.directory `pwd`
export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU32_DIST_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU32_DIST_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU_DIST32_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU_DIST32_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU_DIST32_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
source toolchain/install/setup
rm -rf build
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6 changes: 3 additions & 3 deletions .github/workflows/build_test_cmake.yml
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Expand Up @@ -70,9 +70,9 @@ jobs:
- name: Build
run: |
git config --global --add safe.directory `pwd`
export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU32_DIST_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU32_DIST_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU_DIST32_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU_DIST32_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU_DIST32_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
source toolchain/install/setup
rm -rf build
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2 changes: 1 addition & 1 deletion interfaces/Multiwfn_interface/molden.py
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Expand Up @@ -841,7 +841,7 @@ def read_stru(fpath):
if 'LATTICE_VECTORS' in blocks:
stru['lat']['vec'] = [[float(x) for x in line.split()] for line in blocks['LATTICE_VECTORS']]
elif 'LATTICE_PARAMETER' in blocks:
stru['lat']['param'] = [float(x) for x in blocks['LATTICE_PARAMETERS'].split()]
stru['lat']['param'] = [float(x) for x in blocks['LATTICE_PARAMETER'][0].split()]

#============ ATOMIC_SPECIES ============
stru['species'] = [ dict(zip(['symbol', 'mass', 'pp_file', 'pp_type'], line.split())) for line in blocks['ATOMIC_SPECIES'] ]
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2 changes: 1 addition & 1 deletion python/pyabacus/src/pyabacus/io/stru.py
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Expand Up @@ -134,7 +134,7 @@ def _trim(line):
for line in blocks['LATTICE_VECTORS']]
elif 'LATTICE_PARAMETER' in blocks:
stru['lat']['param'] = [float(x)
for x in blocks['LATTICE_PARAMETERS'].split()]
for x in blocks['LATTICE_PARAMETER'][0].split()]

#============ ATOMIC_SPECIES ============
stru['species'] = [_atomic_species_from_file(line)
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2 changes: 1 addition & 1 deletion source/source_base/module_container/ATen/core/tensor.cpp
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Expand Up @@ -196,7 +196,7 @@ Tensor Tensor::slice(const std::vector<int> &start, const std::vector<int> &size
int offset_out = i * size[1] * size[2] + j * size[2];
TEMPLATE_ALL_2(this->data_type_, this->device_,
kernels::synchronize_memory<T_, DEVICE_, DEVICE_>()(
output.data<T_>() + offset_out, this->data<T_>() + offset, size[1]))
output.data<T_>() + offset_out, this->data<T_>() + offset, size[2]))
}
}
}
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2 changes: 1 addition & 1 deletion source/source_basis/module_nao/two_center_table.cpp
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Expand Up @@ -135,7 +135,7 @@ bool TwoCenterTable::is_present(const int itype1,
return itype1 >= 0 && itype1 < index_map_.shape().dim_size(0) && l1 >= 0 && l1 < index_map_.shape().dim_size(1)
&& izeta1 >= 0 && izeta1 < index_map_.shape().dim_size(2) && itype2 >= 0
&& itype2 < index_map_.shape().dim_size(3) && l2 >= 0 && l2 < index_map_.shape().dim_size(4) && izeta2 >= 0
&& izeta2 < index_map_.shape().dim_size(5) && l >= 0 && l <= index_map_.shape().dim_size(6)
&& izeta2 < index_map_.shape().dim_size(5) && l >= 0 && l < index_map_.shape().dim_size(6)
&& index_map_.get_value<int>(itype1, l1, izeta1, itype2, l2, izeta2, l) >= 0;
}

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2 changes: 1 addition & 1 deletion source/source_esolver/esolver_of.cpp
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Expand Up @@ -119,7 +119,7 @@ void ESolver_OF::before_all_runners(UnitCell& ucell, const Input_para& inp)
this->nelec_[0] = this->pelec->nelec_spin[0];
this->nelec_[1] = this->pelec->nelec_spin[1];
}
delete[] this->kedf_manager_;
delete this->kedf_manager_;
this->kedf_manager_ = new KEDF_Manager();
this->kedf_manager_->init(inp, this->pw_rho, this->dV_, this->nelec_[0]);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT KEDF");
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4 changes: 2 additions & 2 deletions tools/01_NAO_generation/examples/example_opt_lcao_bash/generate_orbital_mixstru.sh
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Expand Up @@ -651,8 +651,8 @@ if [ "${EXE_orbital:0-3:3}" != ".py" ];
then
echo ok ;

else

else
:
fi


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2 changes: 1 addition & 1 deletion tools/02_postprocessing/rt-tddft-tools/projection.py
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Expand Up @@ -6,7 +6,7 @@ def __init__(self, stepref, klist, steps, fdir='./OUT.ABACUS', wfc_dir='', s_dir
self.klist = klist
self.steps = steps
self.wfc_dir = fdir + wfc_dir
self.s_dir = fdir suffix + s_dir
self.s_dir = fdir + s_dir
wfc_ref, Ocp_ref = self.read_wfc(klist[0]+1, stepref+1, dir=self.wfc_dir)
self.nband = len(Ocp_ref)
self.nlocal = len(wfc_ref[0])
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