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tests : add autotests for electric field and dipole correction
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‎tests/integrate/112_PW_dipole/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 2
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nbands 6
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symmetry 0
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pseudo_dir ../tools/PP_ORB/
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#Parameters (2.Iteration)
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ecutwfc 20
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scf_thr 1e-9
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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 fixed
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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.7
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efield 1
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dipole 1
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eamp 0.01
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cal_force 1
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cal_stress 1

‎tests/integrate/112_PW_dipole/KPT‎

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K_POINTS
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0
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Gamma
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2 2 1 0 0 0

‎tests/integrate/112_PW_dipole/README‎

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This test for: dipole correction
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*H2O
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*PW
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*kpoints 2*2*1
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*sg15 pseudopotential
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*smearing_method fixed
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*ks_solver cg
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*mixing_type pulay
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*mixing_beta 0.7

‎tests/integrate/112_PW_dipole/STRU‎

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ATOMIC_SPECIES
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O 15.999 O_ONCV_PBE-1.0.upf
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H 1.008 H_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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5.66917837283813 0.00000000000000 0.00000000000000
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0.00000000000000 5.66917837283813 0.00000000000000
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0.00000000000000 0.00000000000000 11.33835674567626
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ATOMIC_POSITIONS
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Direct
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O
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0
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1
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0.00000000000000 0.00000000000000 0.00000000000000 0 0 0
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H
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0
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2
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0.26356319124800 0.00000000000000 0.102036213339 0 0 0
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-0.26356319124800 0.00000000000000 0.102036213339 0 0 0

‎tests/integrate/112_PW_dipole/jd‎

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test dipole correction, nspin=1, symmetry=off

‎tests/integrate/112_PW_dipole/result.ref‎

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etotref -441.6269889265234951
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etotperatomref -147.2089963088
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totalforceref 7.602881
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totalstressref 2040.163460
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totaltimeref +0.45540

‎tests/integrate/112_PW_efield/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 2
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nbands 6
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symmetry 0
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pseudo_dir ../tools/PP_ORB/
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#Parameters (2.Iteration)
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ecutwfc 20
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scf_thr 1e-9
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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 fixed
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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.7
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efield 1
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dipole 0
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cal_force 1
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cal_stress 1

‎tests/integrate/112_PW_efield/KPT‎

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K_POINTS
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0
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Gamma
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2 2 1 0 0 0

‎tests/integrate/112_PW_efield/README‎

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This test for: electric field
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*H2O
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*PW
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*kpoints 2*2*1
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*sg15 pseudopotential
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*smearing_method fixed
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*ks_solver cg
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*mixing_type pulay
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*mixing_beta 0.7

‎tests/integrate/112_PW_efield/STRU‎

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ATOMIC_SPECIES
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O 15.999 O_ONCV_PBE-1.0.upf
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H 1.008 H_ONCV_PBE-1.0.upf
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5+
LATTICE_CONSTANT
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1
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LATTICE_VECTORS
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5.66917837283813 0.00000000000000 0.00000000000000
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0.00000000000000 5.66917837283813 0.00000000000000
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0.00000000000000 0.00000000000000 11.33835674567626
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ATOMIC_POSITIONS
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Direct
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O
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0
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1
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0.00000000000000 0.00000000000000 0.00000000000000 0 0 0
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H
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0
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2
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0.26356319124800 0.00000000000000 0.102036213339 0 0 0
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-0.26356319124800 0.00000000000000 0.102036213339 0 0 0

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