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refactor: add integration tests for SDFT
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‎tests/integrate/180_PW_SDFT_10S_M/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 sto-scf
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ntype 1
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symmetry 0
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pseudo_dir ../tools/PP_ORB/
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nbands 0
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nbands_sto 10
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nche_sto 120
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seed_sto -20000
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kpar 1
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cal_force 1
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cal_stress 1
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test_force 1
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test_stress 1
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#Parameters (2.Iteration)
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ecutwfc 20
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scf_thr 1e-4
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scf_nmax 20
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#Parameters (3.Basis)
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basis_type pw
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gamma_only 1
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#Parameters (4.Smearing)
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smearing_method fd
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smearing_sigma 0.6
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#Parameters (5.Mixing)
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mixing_type plain
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mixing_beta 0.7

‎tests/integrate/180_PW_SDFT_10S_M/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎tests/integrate/180_PW_SDFT_10S_M/README‎

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This test for:
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*SDFT
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*Al
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*kpoints 1*1*1
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*10 stochastic orbitals
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*mixing_type plain
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*mixing_beta 0.7
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*seed_sto < 0

‎tests/integrate/180_PW_SDFT_10S_M/STRU‎

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ATOMIC_SPECIES
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Al 27 Al_ONCV_PBE-1.0.upf
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LATTICE_CONSTANT
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8 // add lattice constant
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LATTICE_VECTORS
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1 0 0
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0 1 0
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0 0 1
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ATOMIC_POSITIONS
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Direct
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Al // Element type
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0.0 // magnetism
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2
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0.00 0.00 0.00 1 1 1
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0.5 0.5 0.5 1 1 1

‎tests/integrate/180_PW_SDFT_10S_M/jd‎

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test SDFT with 10 stochastic orbitals, 1*1*1 kpoint, -20000 seed_sto (must use 4 cores)

‎tests/integrate/180_PW_SDFT_10S_M/result.ref‎

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etotref -3428.9063360066743371
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etotperatomref -1714.4531680033
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totalforceref 0.000000
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totalstressref 18094.045471
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totaltimeref +2.03511

‎tests/integrate/180_PW_SDFT_10S_P/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 sto-scf
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ntype 1
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symmetry 0
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pseudo_dir ../tools/PP_ORB/
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nbands 0
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nbands_sto 10
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nche_sto 120
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seed_sto 20000
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kpar 1
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cal_force 1
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cal_stress 1
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test_force 1
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test_stress 1
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#Parameters (2.Iteration)
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ecutwfc 20
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scf_thr 1e-4
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scf_nmax 20
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#Parameters (3.Basis)
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basis_type pw
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gamma_only 1
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#Parameters (4.Smearing)
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smearing_method fd
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smearing_sigma 0.6
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#Parameters (5.Mixing)
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mixing_type broyden
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mixing_beta 0.4

‎tests/integrate/180_PW_SDFT_10S_P/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎tests/integrate/180_PW_SDFT_10S_P/README‎

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This test for:
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*SDFT
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*Si
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*kpoints 1*1*1
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*10 stochastic orbitals
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*mixing_type broyden
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*mixing_beta 0.4
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*seed_sto > 0

‎tests/integrate/180_PW_SDFT_10S_P/STRU‎

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ATOMIC_SPECIES
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Si 28 Si.pz-vbc.UPF
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LATTICE_CONSTANT
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8 // add lattice constant
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LATTICE_VECTORS
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1 0 0
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0 1 0
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0 0 1
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ATOMIC_POSITIONS
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Direct
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Si // Element type
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0.0 // magnetism
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2
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0.00 0.00 0.00 1 1 1
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0.5 0.5 0.5 1 1 1

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