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Modify integrate tests for elastic property calculation
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Lines changed: 7620 additions & 31 deletions

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‎tests/integrate_test/abacus_inputs_dirs/Si-prim-elastic/INPUT‎

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INPUT_PARAMETERS
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calculation scf
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symmetry 1
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ecutwfc 100
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scf_thr 1e-07
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scf_nmax 100
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smearing_method gauss
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smearing_sigma 0.015
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mixing_type broyden
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mixing_beta 0.8
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basis_type lcao
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ks_solver genelpa
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kspacing 0.14
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‎tests/integrate_test/abacus_inputs_dirs/Si-prim-elastic/STRU_cell_relaxed‎

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ATOMIC_SPECIES
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Si 28.0855 Si.upf upf201
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NUMERICAL_ORBITAL
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Si_gga_7au_100Ry_2s2p1d.orb
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LATTICE_CONSTANT
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1.8897260000
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LATTICE_VECTORS
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2.7373158181 2.7373158181 -0.0000000000
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2.7373158181 0.0000000000 2.7373158181
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0.0000000000 2.7373158181 2.7373158181
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ATOMIC_POSITIONS
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Direct
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Si #label
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0.0000 #magnetism
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2 #number of atoms
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0.0000000000 0.0000000000 0.0000000000 m 1 1 1
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0.2500000000 0.2500000000 0.2500000000 m 1 1 1

‎tests/integrate_test/abacus_inputs_dirs/Si-prim-elastic/Si.upf‎

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../../pp_orbs/Si.upf

‎tests/integrate_test/abacus_inputs_dirs/Si-prim-elastic/Si_gga_7au_100Ry_2s2p1d.orb‎

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../../pp_orbs/Si_gga_7au_100Ry_2s2p1d.orb

‎tests/integrate_test/data/ref_results.json‎

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"test_abacus_cal_elastic_si_prim":
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{
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"result": {
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"elastic_tensor": [[112.52866370100037, 186.4920636728006, 149.58784495160054, 52.35257766160018, 0.0, 0.0],
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[167.98341593440057, 131.03733348100042, 149.58785530040055, -26.189682495000095, 45.33066025400016, -32.036729146200116],
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[167.98341597780063, 131.03733342940046, 149.58785529980045, -26.189682564600087, -45.33066037380015, 32.03672922980011],
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[154.93534577879998, -52.200659693600024, -104.1306408299, 73.2265804774, 0.0, 0.0],
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[-0.46194834079999847, 103.19663438510003, -104.13064079950003, -36.6436901792, 63.3973322095, 89.65960380920001],
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[-0.4619483611999965, -104.13018973480001, 103.19618329940002, 36.64496669100001, 63.404224003800024, 89.65473012850003]],
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"bulk_modulus": 149.5361979720227,
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"shear_modulus": 39.08813446687997,
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"young_modulus": 107.86584380090542,
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"poisson_ratio": 0.3797773323296093
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"elastic_tensor": [[155.82247639400057, 58.0540830928002, 58.0540830928002, 0.0, 0.0, 0.0],
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[58.0540830928002, 155.82247639400057, 58.0540830928002, 0.0, 0.0, 0.0],
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[58.05408309260019, 58.05408309260019, 155.82247639400057, 0.0, 0.0, 0.0],
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[0.0, 0.0, 0.0, 76.44323239550002, 0.0, 0.0],
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[0.0, 0.0, 0.0, 0.0, 76.44323249340002, 0.0],
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[0.0, 0.0, 0.0, 0.0, 0.0, 76.44323249340002]],
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"bulk_modulus": 90.64354752648921,
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"shear_modulus": 65.41961813670008,
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"young_modulus": 158.19995596965313,
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"poisson_ratio": 0.20911708502394763
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}
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},
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"test_abacus_eos_nacl_cubic":
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"test_run_abacus_calculation_elastic_properties":
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{
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"result": {
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"elastic_tensor": [[72.94374269880102, 138.0565070552012, 105.5018483800011, 46.04093898820017, 0.0, 0.0],
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[121.77926875280127, 89.22098088080104, 105.50184831860112, -23.020529476400085, 39.87239985140014, -28.193571419200104],
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[121.77926874400121, 89.22098089020113, 105.50184831940109, -23.020529463600077, -39.87239982920014, 28.193571403200107],
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[113.54466132069999, -37.8367804689, -75.69930212769998, 53.521760329299994, 0.0, 0.0],
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[0.0034711007000251463, 75.70441232010002, -75.6993046768, -26.761075965600003, 46.350214400500015, 65.5421882798],
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[0.003470167799993673, -75.69991824160002, 75.70502684200004, 26.759338535300007, 46.347200869400005, 65.54431910830002]],
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"bulk_modulus": 105.50069933775669,
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"shear_modulus": 27.657016643966653,
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"young_modulus": 76.30340229101337,
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"poisson_ratio": 0.37945829937624276
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"elastic_tensor": [[155.82247639400057, 58.0540830928002, 58.0540830928002, 0.0, 0.0, 0.0],
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[58.0540830928002, 155.82247639400057, 58.0540830928002, 0.0, 0.0, 0.0],
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[58.05408309260019, 58.05408309260019, 155.82247639400057, 0.0, 0.0, 0.0],
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[0.0, 0.0, 0.0, 76.44323239550002, 0.0, 0.0],
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[0.0, 0.0, 0.0, 0.0, 76.44323249340002, 0.0],
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[0.0, 0.0, 0.0, 0.0, 0.0, 76.44323249340002]],
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"bulk_modulus": 90.64354752648921,
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"shear_modulus": 65.41961813670008,
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"young_modulus": 158.19995596965313,
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"poisson_ratio": 0.20911708502394763
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}
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},
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"test_run_abacus_calculation_phonon_dispersion":

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