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‎.github/workflows/coverage.yml‎

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env:
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OMP_NUM_THREADS: 1
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run: |
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cmake --build build --target test ARGS="-V --timeout 21600"
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cmake --build build --target test ARGS="-V --timeout 21600" || exit 0
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- name: Upload Coverage to Codecov
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uses: codecov/codecov-action@v4
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if: ${{ ! cancelled() }}

‎docs/advanced/input_files/input-main.md‎

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- [pexsi\_zero\_thr](#pexsi_zero_thr)
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- [Linear Response TDDFT](#linear-response-tddft)
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- [xc\_kernel](#xc_kernel)
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- [lr\_init\_xc\_kernel](#lr_init_xc_kernel)
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- [lr\_solver](#lr_solver)
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- [lr\_thr](#lr_thr)
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- [nocc](#nocc)
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- **Type**: Integer
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- **Description**: Print out energy for each band for every printe step
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- **Default**: 100
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- **Default**: `scf_nmax`
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### scf_nmax
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@@ -1389,7 +1390,7 @@ These variables are used to control the geometry relaxation.
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- **Type**: Integer
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- **Description**: The maximal number of ionic iteration steps, the minimum value is 1.
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- **Default**: 1
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- **Default**: 1 for SCF, 50 for relax and cell-relax calcualtions
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### relax_cg_thr
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- where $\gamma$ is a parameter that adjusts the relative weight of the error function to the derivative error function.
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- **Unit**: Bohr
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- **Default**: 5.0
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- **Default**: 3.0
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[back to top](#full-list-of-input-keywords)
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@@ -3943,6 +3944,15 @@ These parameters are used to solve the excited states using. e.g. LR-TDDFT.
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Currently supported: `RPA`, `LDA`, `PBE`, `HSE`, `HF`.
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- **Default**: LDA
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### lr_init_xc_kernel
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- **Type**: String
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- **Description**: The method to initalize the xc kernel.
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- "default": Calculate xc kerenel ($f_\text{xc}$) from the ground-state charge density.
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- "file": Read the xc kernel $f_\text{xc}$ on grid from the provided files. The following words should be the paths of ".cube" files, where the first 1 (*[nspin](#nspin)==1*) or 3 (*[nspin](#nspin)==2*, namely spin-aa, spin-ab and spin-bb) will be read in. The parameter [xc_kernel](#xc_kernel) will be invalid. Now only LDA-type kernel is supproted as the potential will be calculated by directly multiplying the transition density.
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- "from_charge_file": Calculate fxc from the charge density read from the provided files. The following words should be the paths of ".cube" files, where the first [nspin]($nspin) files will be read in.
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- **Default**: "default"
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### lr_solver
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- **Type**: String

‎examples/band/lcao_Si2/run.sh‎

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[[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] ||
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[[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]]
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then
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echo "job is failed!"
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echo "job failed!"
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exit 1
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else
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echo "job is successed!"
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echo "job succeeded!"
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exit 0
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fi
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‎examples/band/pw_Al/run.sh‎

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[[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] ||
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[[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]]
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then
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echo "job is failed!"
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echo "job failed!"
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exit 1
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else
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echo "job is successed!"
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echo "job succeeded!"
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exit 0
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fi

‎examples/berryphase/lcao_PbTiO3/run.sh‎

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[[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] ||
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[[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]]
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then
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echo "job is failed!"
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echo "job failed!"
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exit 1
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else
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echo "job is successed!"
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echo "job succeeded!"
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exit 0
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fi

‎examples/berryphase/pw_PbTiO3/run.sh‎

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[[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] ||
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[[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]]
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then
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echo "job is failed!"
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echo "job failed!"
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exit 1
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else
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echo "job is successed!"
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echo "job succeeded!"
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exit 0
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fi

‎examples/bravais_lattice/fcc_SiO2/INPUT‎

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pseudo_dir ../../../tests/PP_ORB
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calculation scf
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#Parameters (Accuracy)
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ecutwfc 50
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ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
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scf_thr 1e-8
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scf_nmax 20
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basis_type pw
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latname fcc
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### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
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### So it is strongly recommended to test whether your result (such as converged SCF energies) is
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### converged with respect to the energy cutoff.

‎examples/bravais_lattice/fcc_SiO2/run.sh‎

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[[ ! -f OUT.ABACUS/running_scf.log ]] ||
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[[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]]
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then
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echo "job is failed!"
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echo "job failed!"
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exit 1
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else
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echo "job is successed!"
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echo "job succeeded!"
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exit 0
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fi

‎examples/bravais_lattice/hexagonal_MoS2/INPUT‎

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pseudo_dir ../../../tests/PP_ORB
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calculation scf
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#Parameters (Accuracy)
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ecutwfc 50
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ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
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scf_thr 1e-8
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scf_nmax 20
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smearing_sigma 0.002
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basis_type pw
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latname hexagonal
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### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
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### So it is strongly recommended to test whether your result (such as converged SCF energies) is
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### converged with respect to the energy cutoff.

‎examples/bravais_lattice/hexagonal_MoS2/run.sh‎

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[[ ! -f OUT.ABACUS/running_scf.log ]] ||
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[[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]]
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then
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echo "job is failed!"
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echo "job failed!"
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exit 1
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else
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echo "job is successed!"
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echo "job succeeded!"
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exit 0
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fi

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