File tree 3 files changed +8
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lines changed 3 files changed +8
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lines changed Original file line number Diff line number Diff line change 17
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Hartree (; scaling_factor= 1 ) = Hartree (scaling_factor)
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(hartree:: Hartree )(basis) = TermHartree (basis, hartree. scaling_factor)
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function Base. show (io:: IO , hartree:: Hartree )
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- fac = isone (hartree. scaling_factor) ? " " : " , scaling_factor=$scaling_factor "
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+ fac = isone (hartree. scaling_factor) ? " " : " , scaling_factor=$(hartree . scaling_factor) "
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print (io, " Hartree($fac )" )
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end
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Original file line number Diff line number Diff line change 7
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Kinetic (; scaling_factor= 1 ) = Kinetic (scaling_factor)
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(kin:: Kinetic )(basis) = TermKinetic (basis, kin. scaling_factor)
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function Base. show (io:: IO , kin:: Kinetic )
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- fac = isone (kin. scaling_factor) ? " " : " , scaling_factor=$scaling_factor "
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+ fac = isone (kin. scaling_factor) ? " " : " scaling_factor=$(kin . scaling_factor) "
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print (io, " Kinetic($fac )" )
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end
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Original file line number Diff line number Diff line change 20
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Xc (functional; kwargs... ) = Xc ([functional]; kwargs... )
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function Base. show (io:: IO , xc:: Xc )
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- fac = isone (xc. scaling_factor) ? " " : " , scaling_factor=$scaling_factor "
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+ fac = isone (xc. scaling_factor) ? " " : " , scaling_factor=$(xc . scaling_factor) "
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fun = length (xc. functionals) == 1 ? " :$(xc. functionals[1 ]) " : " $(xc. functionals) "
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print (io, " Xc($fun$fac )" )
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end
@@ -187,11 +187,11 @@ for derivatives wrt. σ_αβ or σ_βα.
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=#
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function max_required_derivative (functional)
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- family (functional) == :lda && return 0
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- family (functional) == :gga && return 1
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- family (functional) == :hyb_gga && return 1
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- family (functional) == :mgga && return 1
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- family (functional) == :mggal && return 2
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+ family (functional) == :lda && return 0
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+ family (functional) == :gga && return 1
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+ family (functional) == :hyb_gga && return 1
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+ family (functional) == :mgga && return 1
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+ family (functional) == :mggal && return 2
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error (" Functional family $(family (functional)) not known." )
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end
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