hubbardJ

louisponet · Jun 18, 2019 · e7b70a7 · e7b70a7
1 parent e049394
commit e7b70a7
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/src/atom.jl b/src/atom.jl
@@ -66,7 +66,7 @@ end
 	#QE params
 	α::T   = zero(T)
 	β::T   = zero(T)
-	J::Vector{T} = T[]
+	J::Vector{T} = T[zero(T)]
 end
 
 function ==(x::DFTU, y::DFTU)

diff --git a/src/jobAPI.jl b/src/jobAPI.jl
@@ -468,9 +468,9 @@ Set the Hubbard J parameter for the specified atom.
 Example:
 	`set_Hubbard_J(job, :Ir => [2.1], :Ni => [1.0])'
 """
-function set_Hubbard_J!(at::AbstractAtom, ats_Js::Pair{Symbol, Vector{<:AbstractFloat}}...; print=true)
+function set_Hubbard_J!(job::DFJob, ats_Js::Pair{Symbol, <:Vector{<:AbstractFloat}}...; print=true)
 	for (atsym, val) in ats_Js
-		set_Hubbard_J!.(atoms(job, atsym), val; print=print)
+		set_Hubbard_J!.(atoms(job, atsym), (val,); print=print)
 	end
 end
 

diff --git a/src/qe/fileio.jl b/src/qe/fileio.jl
@@ -413,7 +413,7 @@ end
 function qe_DFTU(speciesid::Int, parsed_flags::SymAnyDict)
 	U  = 0.0
 	J0 = 0.0
-	J  = Float64[]
+	J  = [0.0]
 	α  = 0.0
 	β  = 0.0
 	if haskey(parsed_flags, :Hubbard_U) && length(parsed_flags[:Hubbard_U]) >= speciesid