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mohanchendzzz2001
mohanchen
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dzzz2001
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Updating the integraete tests, reorganize 02_NAO_Gamma and 03_NAO_multik directories (#6188)
* 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 * update tests in directory 12 and 13 * update CASES file * cd * update 02_NAO_Gamma examples * update 02_NAO_Gamma * update example * update 003_NO_GO_AF_mag * update 02_NAO_Gamma tests * add 12 and 13 directories for GPU * update 005_NO_GO_ocp example * Update CMakeLists.txt * Update CMakeLists.txt * Update CMakeLists.txt * Update CMakeLists.txt * Update CMakeLists.txt * update 005_NO_GO_ocp example * reorganize 03_NAO_multik * update 03_NAO_multik * update 013_PW_UPF100_USPP_Fe * add threshold in 005_NO_GO_ocp example * update 031_PW_15_CF_CS * update 035 example * update 003_NO_GO_AF_mag example --------- Co-authored-by: dzzz2001 <[email protected]>
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‎.github/workflows/cuda.yml‎

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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 12_NAO_Gamma_GPU
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run: |
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cd tests/12_NAO_Gamma_GPU
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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

‎tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT‎

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pseudo_dir ../../PP_ORB
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#Parameters (2.Iteration)
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ecutwfc 10
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ecutrho 50
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ecutwfc 8
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ecutrho 35
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scf_thr 1e-9
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scf_nmax 100
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scf_nmax 50
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#Parameters (3.Basis)
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basis_type pw

‎tests/01_PW/013_PW_UPF100_USPP_Fe/STRU‎

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Fe 55.845 fe_pbe_v1.5.uspp.F.UPF
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LATTICE_CONSTANT
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6.6
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5.6
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ATOMIC_POSITIONS
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Direct

‎tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref‎

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etotref -2739.3353117328474582
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etotperatomref -2739.3353117328
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totalforceref 0.000000
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totalstressref 156945.726053
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totaltimeref 1.51
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totalstressref 278554.858033
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totaltimeref 1.72

‎tests/01_PW/031_PW_15_CF_CS/INPUT‎

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smearing_sigma 0.02
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#Parameters (3.PW)
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ecutwfc 20
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ecutwfc 5
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scf_thr 1e-9
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scf_nmax 100
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‎tests/01_PW/031_PW_15_CF_CS/KPT‎

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K_POINTS
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‎tests/01_PW/031_PW_15_CF_CS/result.ref‎

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‎tests/01_PW/035_PW_OU_CF_CS/INPUT‎

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INPUT_PARAMETERS
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#Parameters (General)
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suffix autotest
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suffix autotest
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pseudo_dir ../../PP_ORB
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gamma_only 0
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calculation scf
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symmetry 1
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relax_nmax 1
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relax_nmax 1
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out_level ie
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smearing_method gaussian
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smearing_sigma 0.02
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smearing_method gaussian
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smearing_sigma 0.02
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#Parameters (3.PW)
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ecutwfc 20
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scf_thr 1e-8
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scf_nmax 100
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scf_thr 1e-8
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scf_nmax 100
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#Parameters (LCAO)
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basis_type pw
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ks_solver cg
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chg_extrap second-order
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chg_extrap second-order
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out_dm 0
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pw_diag_thr 0.00001
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pw_diag_thr 0.00001
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cal_force 1
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cal_force 1
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#test_force 1
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cal_stress 1
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cal_stress 1
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#test_stress 1
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mixing_type broyden

‎tests/01_PW/035_PW_OU_CF_CS/KPT‎

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‎tests/01_PW/035_PW_OU_CF_CS/result.ref‎

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totalforceref 6.339530
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totalstressref 34233.113994
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spacegroupref C_1
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nksibzref 8
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totaltimeref 4.71
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nksibzref 2
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totaltimeref 0.78

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