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mohanchenmohanchen
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Tear down the integration tests into more than 10 subdirectories (#6186)
* move rt-TDDFT tests into a separate directory * reorganize the integrate tests * update integrate tests * update 04_EXX tests * update tests in 03_nao_multik * update tests * update PW data * update tests * reduce computational time * update PW examples * update some PW examples * update test example * add CASES_CPU.txt and CMakeLists.txt in 01_PW * update 02_NAO_Gamma examples * update 02_NAO_Gamma CASES and CMake * update 03_NAO_multik examples * update integrate tests 03_NAO_multik * update integrate tests 04_LJ_DP * update integrate tests of 05_rtTDDFT * update 06_SDFT integrate tests * add integrate tests 07_OFDFT * add integrate tests 08_EXX * update 09_DeePKS integrate tests * add 10_others integrate tests * update GPU tests and yml file * add two CMakeLists.txt * add testing cases in 11_PW_GPU * update test.yml * update test.yml * update CMakeLists.txt for various integrate tests * update test.yml * update pw examples, exclude one which seems to have bugs * update directory 01_PW * update 01_PW and 04 * update fix a bug * update abacus command for GPU * update GPU examples
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‎.github/workflows/cuda.yml‎

Lines changed: 8 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -37,7 +37,12 @@ jobs:
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cmake --build build -j4
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cmake --install build
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- name: Test
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- name: Test 11_PW_GPU
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run: |
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cd tests/integrate
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bash Autotest.sh -n 2 -f CASES_GPU.txt
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cd tests/11_PW_GPU
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bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
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- name: Test 16_SDFT_GPU
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run: |
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cd tests/16_SDFT_GPU
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bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt

‎.github/workflows/test.yml‎

Lines changed: 76 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -48,16 +48,88 @@ jobs:
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run: |
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cmake --build build -j8
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cmake --install build
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- name: Unit Test
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- name: Integrated Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -E integrated_test"
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- name: Integrated Test
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cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test"
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- name: 01_PW Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test"
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cmake --build build --target test ARGS="-V --timeout 1700 -R 01_PW"
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- name: 02_NAO_Gamma Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 02_NAO_Gamma"
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- name: 03_NAO_multik Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 03_NAO_multik"
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- name: 04_LJ_DP Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 04_LJ_DP"
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- name: 05_rtTDDFT Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 05_rtTDDFT"
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- name: 06_SDFT Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 06_SDFT"
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- name: 07_OFDFT Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 07_OFDFT"
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- name: 08_EXX Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 08_EXX"
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- name: 09_DeePKS Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 09_DeePKS"
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- name: 10_others Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R 10_others"
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- name: Unit Test
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|16_SDFT_GPU'"
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‎source/module_lr/lr_spectrum.cpp‎

Lines changed: 8 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -195,9 +195,15 @@ void LR::LR_Spectrum<T>::optical_absorption_method1(const std::vector<double>& f
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// = -4*pi/V * oscilator_strength * Im[1/[(w+i\eta)^2-\Omega_S^2]]
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std::vector<double>& osc = this->oscillator_strength_;
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std::ofstream ofs(PARAM.globalv.global_out_dir + "absorption.dat");
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if (GlobalV::MY_RANK == 0) { ofs << "Frequency (eV) | wave length(nm) | Absorption (a.u.)" << std::endl; }
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if (GlobalV::MY_RANK == 0)
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{
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ofs << "Frequency (eV) | wave length(nm) | Absorption (a.u.)" << std::endl;
202+
}
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double FourPI_div_c = ModuleBase::FOUR_PI / 137.036;
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double fac = 4 * M_PI / ucell.omega * ModuleBase::e2 / this->nk; // e2 for Ry to Hartree in the denominator
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for (int f = 0;f < freq.size();++f)
202208
{
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std::complex<double> f_complex = std::complex<double>(freq[f], eta);
@@ -297,4 +303,4 @@ void LR::LR_Spectrum<T>::write_transition_dipole(const std::string& filename)
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}
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template class LR::LR_Spectrum<double>;
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template class LR::LR_Spectrum<std::complex<double>>;
306+
template class LR::LR_Spectrum<std::complex<double>>;

‎tests/integrate/101_PW_15_LDA/INPUT‎ renamed to ‎tests/01_PW/001_PW_15_ONCV/INPUT‎

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -24,4 +24,5 @@ smearing_sigma 0.002
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mixing_type broyden
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mixing_beta 0.7
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dft_functional pz
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out_ldos 1
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stm_bias 2

‎tests/deepks/100_NO_GO_deepks_UT/KPT‎ renamed to ‎tests/01_PW/001_PW_15_ONCV/KPT‎

File renamed without changes.

‎tests/integrate/101_PW_15/LDOS.cube.ref‎ renamed to ‎tests/01_PW/001_PW_15_ONCV/LDOS.cube.ref‎

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‎tests/01_PW/001_PW_15_ONCV/README‎

Lines changed: 3 additions & 0 deletions
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@@ -0,0 +1,3 @@
1+
1. SG15 ONCV pseudopotential
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2. symmetry=on
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3. test LDOS with 2 eV, output LDOS_2eV.cube

‎tests/integrate/101_PW_15/STRU‎ renamed to ‎tests/01_PW/001_PW_15_ONCV/STRU‎

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‎tests/integrate/101_PW_15/result.ref‎ renamed to ‎tests/01_PW/001_PW_15_ONCV/result.ref‎

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‎tests/integrate/101_PW_15_f/INPUT‎ renamed to ‎tests/01_PW/002_PW_15_f/INPUT‎

File renamed without changes.

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