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‎.github/workflows/cuda.yml‎

Lines changed: 18 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -37,7 +37,22 @@ jobs:
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cmake --build build -j4
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cmake --install build
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- name: Test
40+
- name: Test 11_PW_GPU
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run: |
42-
cd tests/integrate
43-
bash Autotest.sh -n 2 -f CASES_GPU.txt
42+
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 12_NAO_Gamma_GPU
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run: |
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cd tests/12_NAO_Gamma_GPU
48+
bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
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- name: Test 13_NAO_multik_GPU
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run: |
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cd tests/13_NAO_multik_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'
125+
OMP_NUM_THREADS: '2'
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run: |
127+
cmake --build build --target test ARGS="-V --timeout 1700 -R 10_others"
128+
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- name: Unit Test
130+
env:
131+
GTEST_COLOR: 'yes'
132+
OMP_NUM_THREADS: '2'
133+
run: |
134+
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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‎CMakeLists.txt‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -190,6 +190,7 @@ find_program(CCACHE ccache)
190190
if(CCACHE)
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set(CMAKE_CXX_COMPILER_LAUNCHER ${CCACHE} ${CMAKE_CXX_COMPILER_LAUNCHER})
192192
set(CMAKE_C_COMPILER_LAUNCHER ${CCACHE} ${CMAKE_C_COMPILER_LAUNCHER})
193+
set(CMAKE_CUDA_COMPILER_LAUNCHER ${CCACHE} ${CMAKE_CUDA_COMPILER_LAUNCHER})
193194
endif()
194195

195196
# Choose build type from: Debug Release RelWithDebInfo MinSizeRel Select

‎docs/advanced/input_files/input-main.md‎

Lines changed: 139 additions & 141 deletions

‎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
195195
// = -4*pi/V * oscilator_strength * Im[1/[(w+i\eta)^2-\Omega_S^2]]
196196
std::vector<double>& osc = this->oscillator_strength_;
197197
std::ofstream ofs(PARAM.globalv.global_out_dir + "absorption.dat");
198-
if (GlobalV::MY_RANK == 0) { ofs << "Frequency (eV) | wave length(nm) | Absorption (a.u.)" << std::endl; }
198+
199+
if (GlobalV::MY_RANK == 0)
200+
{
201+
ofs << "Frequency (eV) | wave length(nm) | Absorption (a.u.)" << std::endl;
202+
}
203+
199204
double FourPI_div_c = ModuleBase::FOUR_PI / 137.036;
200205
double fac = 4 * M_PI / ucell.omega * ModuleBase::e2 / this->nk; // e2 for Ry to Hartree in the denominator
206+
201207
for (int f = 0;f < freq.size();++f)
202208
{
203209
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)
297303
}
298304

299305
template class LR::LR_Spectrum<double>;
300-
template class LR::LR_Spectrum<std::complex<double>>;
306+
template class LR::LR_Spectrum<std::complex<double>>;

‎tests/integrate/101_PW_UPF100_Al/INPUT‎ renamed to ‎tests/01_PW/001_PW_UPF100_Al/INPUT‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -9,16 +9,16 @@ pseudo_dir ../../PP_ORB
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1010
#Parameters (2.Iteration)
1111
ecutwfc 30
12-
scf_thr 1e-9
13-
scf_nmax 100
12+
scf_thr 1e-9
13+
scf_nmax 100
1414

1515
#Parameters (3.Basis)
1616
basis_type pw
17-
latname fcc
17+
latname fcc
1818

1919
#Parameters (4.Smearing)
20-
smearing_method gauss
21-
smearing_sigma 0.002
20+
smearing_method gauss
21+
smearing_sigma 0.002
2222

2323
#Parameters (5.Mixing)
2424
mixing_type broyden

‎tests/integrate/101_PW_15_f/KPT‎ renamed to ‎tests/01_PW/001_PW_UPF100_Al/KPT‎

File renamed without changes.

‎tests/01_PW/001_PW_UPF100_Al/README‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1 @@
1+
Test upf100 pseudopotential for Al with 3 electrons, symmetry=on

‎tests/integrate/101_PW_UPF100_Al/STRU‎ renamed to ‎tests/01_PW/001_PW_UPF100_Al/STRU‎

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@@ -4,7 +4,6 @@ Al 26.98 Al.pbe-rrkj.UPF auto
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LATTICE_CONSTANT
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7.50
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7-
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ATOMIC_POSITIONS
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Direct
109

‎tests/integrate/101_PW_UPF100_Al/result.ref‎ renamed to ‎tests/01_PW/001_PW_UPF100_Al/result.ref‎

File renamed without changes.

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