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Merge pull request #900 from pxlxingliang/develop
test(performance): add performance test exampels
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‎examples/performance/P000_si16_pw/INPUT‎

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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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calculation scf
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ntype 1
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#nbands 8
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symmetry 1
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pseudo_type upf201
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#Parameters (2.Iteration)
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ecutwfc 60
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scf_thr 1e-8
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scf_nmax 100
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cal_force 1
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cal_stress 1
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#Parameters (3.Basis)
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basis_type pw
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#Parameters (4.Smearing)
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smearing_method gauss
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smearing_sigma 0.002
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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.3

‎examples/performance/P000_si16_pw/KPT‎

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K_POINTS
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0
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Gamma
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5 5 5 0 0 0

‎examples/performance/P000_si16_pw/STRU‎

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ATOMIC_SPECIES
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Si 14 ../potential/Si_ONCV_PBE-1.0.upf
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LATTICE_CONSTANT
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1
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LATTICE_VECTORS
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10.2000000 10.2000000 0.0000000
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10.2000000 0.0000000 10.2000000
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0.0000000 10.2000000 10.2000000
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ATOMIC_POSITIONS
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Direct
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Si
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0.0
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16
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0.0000000 0.0000000 0.0000000 1 1 1
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0.1250000 0.1250000 0.1250000 1 1 1
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0.0000000 0.0000000 0.5000000 1 1 1
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0.1250000 0.1250000 0.6250000 1 1 1
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0.0000000 0.5000000 0.0000000 1 1 1
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0.1250000 0.6250000 0.1250000 1 1 1
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0.0000000 0.5000000 0.5000000 1 1 1
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0.1250000 0.6250000 0.6250000 1 1 1
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0.5000000 0.0000000 0.0000000 1 1 1
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0.6250000 0.1250000 0.1250000 1 1 1
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0.5000000 0.0000000 0.5000000 1 1 1
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0.6250000 0.1250000 0.6250000 1 1 1
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0.5000000 0.5000000 0.0000000 1 1 1
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0.6250000 0.6250000 0.1250000 1 1 1
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0.5000000 0.5000000 0.5000000 1 1 1
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0.6250000 0.6250000 0.6250000 1 1 1
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‎examples/performance/P000_si16_pw/result.ref‎

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etotref -1813.8232293743853916
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etotperatomref -113.3639518359
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totalforceref 1.114578
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totalstressref 6239.868141
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totaltimeref +72.75981

‎examples/performance/P001_si32_pw/INPUT‎

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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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calculation scf
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ntype 1
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#nbands 8
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symmetry 1
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pseudo_type upf201
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#Parameters (2.Iteration)
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ecutwfc 60
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scf_thr 1e-8
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scf_nmax 100
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cal_force 1
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cal_stress 1
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#Parameters (3.Basis)
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basis_type pw
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#Parameters (4.Smearing)
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smearing_method gauss
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smearing_sigma 0.002
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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.3

‎examples/performance/P001_si32_pw/KPT‎

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K_POINTS
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0
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Gamma
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3 5 5 0 0 0

‎examples/performance/P001_si32_pw/STRU‎

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ATOMIC_SPECIES
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Si 14 ../potential/Si_ONCV_PBE-1.0.upf
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4+
LATTICE_CONSTANT
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1.00000
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7+
LATTICE_VECTORS
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20.4000000 20.4000000 0.0000000
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10.2000000 0.0000000 10.2000000
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0.0000000 10.2000000 10.2000000
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ATOMIC_POSITIONS
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Direct
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Si
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0.0
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32
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0.0000000 0.0000000 0.0000000 1 1 1
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0.0625000 0.1250000 0.1250000 1 1 1
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0.0000000 0.0000000 0.5000000 1 1 1
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0.0625000 0.1250000 0.6250000 1 1 1
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0.0000000 0.5000000 0.0000000 1 1 1
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0.0625000 0.6250000 0.1250000 1 1 1
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0.0000000 0.5000000 0.5000000 1 1 1
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0.0625000 0.6250000 0.6250000 1 1 1
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0.2500000 0.0000000 0.0000000 1 1 1
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0.3125000 0.1250000 0.1250000 1 1 1
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0.2500000 0.0000000 0.5000000 1 1 1
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0.3125000 0.1250000 0.6250000 1 1 1
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0.2500000 0.5000000 0.0000000 1 1 1
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0.3125000 0.6250000 0.1250000 1 1 1
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0.2500000 0.5000000 0.5000000 1 1 1
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0.3125000 0.6250000 0.6250000 1 1 1
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0.5000000 0.0000000 0.0000000 1 1 1
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0.5625000 0.1250000 0.1250000 1 1 1
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0.5000000 0.0000000 0.5000000 1 1 1
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0.5625000 0.1250000 0.6250000 1 1 1
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0.5000000 0.5000000 0.0000000 1 1 1
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0.5625000 0.6250000 0.1250000 1 1 1
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0.5000000 0.5000000 0.5000000 1 1 1
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0.5625000 0.6250000 0.6250000 1 1 1
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0.7500000 0.0000000 0.0000000 1 1 1
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0.8125000 0.1250000 0.1250000 1 1 1
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0.7500000 0.0000000 0.5000000 1 1 1
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0.8125000 0.1250000 0.6250000 1 1 1
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0.7500000 0.5000000 0.0000000 1 1 1
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0.8125000 0.6250000 0.1250000 1 1 1
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0.7500000 0.5000000 0.5000000 1 1 1
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0.8125000 0.6250000 0.6250000 1 1 1
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‎examples/performance/P001_si32_pw/result.ref‎

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etotref -3627.6469120976985323
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etotperatomref -113.3639660031
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totalforceref 0.009692
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totalstressref 6239.895699
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totaltimeref +1860.40001

‎examples/performance/P002_si64_pw/INPUT‎

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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
4+
calculation scf
5+
ntype 1
6+
#nbands 8
7+
symmetry 1
8+
pseudo_type upf201
9+
10+
#Parameters (2.Iteration)
11+
ecutwfc 60
12+
scf_thr 1e-8
13+
scf_nmax 100
14+
cal_force 1
15+
cal_stress 1
16+
#Parameters (3.Basis)
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basis_type pw
18+
19+
#Parameters (4.Smearing)
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smearing_method gauss
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smearing_sigma 0.002
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23+
#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.3

‎examples/performance/P002_si64_pw/KPT‎

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K_POINTS
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0
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Gamma
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3 3 5 0 0 0

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