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add intergrate test
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20 files changed

+218
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‎tests/integrate/101_PW_15_paw/fort.7‎

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Pseudopotential format is: paw10
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basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
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Spheres core radius: rc_sph= 1.90944987
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.43309E-03 BB= 0.60633E-02
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Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
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Radius for shape functions = 1.60149249
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mmax= 2001
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1772 to avoid numerical noise.
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Compensation charge density is not taken into account in XC energy/potential

‎tests/integrate/102_PW_CG_float/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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nbands 6
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symmetry 1
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pseudo_dir ../../PP_ORB
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#Parameters (2.Iteration)
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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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#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 plain
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mixing_beta 0.5
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ks_solver cg
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device cpu
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precision single

‎tests/integrate/102_PW_CG_float/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/102_PW_CG_float/README‎

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This test for:
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*Si-diamond
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*just gamma point
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*old upf pseudopotential
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*smearing_method default
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*ks_solver dav
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!!!!!!!WRONG!!!!!!!

‎tests/integrate/102_PW_CG_float/STRU‎

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ATOMIC_SPECIES
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Si 14 Si.pz-vbc.UPF
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LATTICE_CONSTANT
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10.2 // add lattice constant
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LATTICE_VECTORS
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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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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0.25 0.25 0.25 1 1 1

‎tests/integrate/102_PW_CG_float/jd‎

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test davidson method for diagonalization of H with pw basis

‎tests/integrate/102_PW_CG_float/result.ref‎

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etotref -198.2238296207179
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etotperatomref -99.1119148104
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pointgroupref T_d
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spacegroupref O_h
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nksibzref 1
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totaltimeref

‎tests/integrate/102_PW_DA_davidson_float/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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nbands 6
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symmetry 1
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pseudo_dir ../../PP_ORB
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#Parameters (2.Iteration)
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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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#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 plain
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mixing_beta 0.5
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ks_solver dav
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precision single
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device cpu

‎tests/integrate/102_PW_DA_davidson_float/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/102_PW_DA_davidson_float/README‎

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This test for:
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*Si-diamond
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*just gamma point
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*old upf pseudopotential
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*smearing_method default
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*ks_solver dav
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!!!!!!!WRONG!!!!!!!

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