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3 | 3 | using DFTK |
4 | 4 | using ForwardDiff |
5 | 5 | using LinearAlgebra |
| 6 | + using Logging |
6 | 7 | silicon = TestCases.silicon |
7 | 8 |
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8 | 9 | function compute_force(ε1, ε2; metal=false, tol=1e-10) |
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17 | 18 | end |
18 | 19 | basis = PlaneWaveBasis(model; Ecut=5, kgrid=[2, 2, 2], kshift=[0, 0, 0]) |
19 | 20 |
|
20 | | - response = ResponseOptions(; verbose=true) |
| 21 | + response = ResponseOptions(; verbose=DFTK.default_logger().min_level ≤ Info) |
21 | 22 | is_converged = DFTK.ScfConvergenceForce(tol) |
22 | 23 | scfres = self_consistent_field(basis; is_converged, response) |
23 | 24 | compute_forces_cart(scfres) |
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61 | 62 | using ForwardDiff |
62 | 63 | using LinearAlgebra |
63 | 64 | using ComponentArrays |
| 65 | + using Logging |
64 | 66 | aluminium = TestCases.aluminium |
65 | 67 |
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66 | 68 | function compute_band_energies(ε::T) where {T} |
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76 | 78 | basis = PlaneWaveBasis(model; Ecut=5, kgrid=[2, 2, 2], kshift=[0, 0, 0]) |
77 | 79 |
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78 | 80 | is_converged = DFTK.ScfConvergenceDensity(1e-10) |
| 81 | + response = ResponseOptions(; verbose=DFTK.default_logger().min_level ≤ Info) |
79 | 82 | scfres = self_consistent_field(basis; is_converged, mixing=KerkerMixing(), |
80 | 83 | nbandsalg=FixedBands(; n_bands_converge=10), |
81 | | - damping=0.6, response=ResponseOptions(; verbose=true)) |
| 84 | + damping=0.6, response) |
82 | 85 |
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83 | 86 | ComponentArray( |
84 | 87 | eigenvalues=stack([ev[1:10] for ev in scfres.eigenvalues]), |
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103 | 106 | using LinearAlgebra |
104 | 107 | using ComponentArrays |
105 | 108 | using DftFunctionals |
| 109 | + using Logging |
106 | 110 | silicon = TestCases.silicon |
107 | 111 |
|
108 | 112 | function compute_force(ε1::T) where {T} |
|
115 | 119 | basis = PlaneWaveBasis(model; Ecut=5, kgrid=[2, 2, 2], kshift=[0, 0, 0]) |
116 | 120 |
|
117 | 121 | is_converged = DFTK.ScfConvergenceDensity(1e-10) |
118 | | - scfres = self_consistent_field(basis; is_converged, |
119 | | - response=ResponseOptions(; verbose=true)) |
| 122 | + response = ResponseOptions(; verbose=DFTK.default_logger().min_level ≤ Info) |
| 123 | + scfres = self_consistent_field(basis; is_converged, response) |
120 | 124 | compute_forces_cart(scfres) |
121 | 125 | end |
122 | 126 |
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|
146 | 150 | using DFTK |
147 | 151 | using ForwardDiff |
148 | 152 | using LinearAlgebra |
| 153 | + using Logging |
149 | 154 |
|
150 | 155 | function compute_force(ε::T) where {T} |
151 | 156 | # solve the 1D Gross-Pitaevskii equation with ElementGaussian potential |
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160 | 165 | basis = PlaneWaveBasis(model; Ecut=500, kgrid=(1, 1, 1)) |
161 | 166 | ρ = zeros(Float64, basis.fft_size..., 1) |
162 | 167 | is_converged = DFTK.ScfConvergenceDensity(1e-10) |
163 | | - scfres = self_consistent_field(basis; ρ, is_converged, |
164 | | - response=ResponseOptions(; verbose=true)) |
| 168 | + response = ResponseOptions(; verbose=DFTK.default_logger().min_level ≤ Info) |
| 169 | + scfres = self_consistent_field(basis; ρ, is_converged, response) |
165 | 170 | compute_forces_cart(scfres) |
166 | 171 | end |
167 | 172 | derivative_ε = let ε = 1e-5 |
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