Noncollinear Wannier90 implemented. To use it, contact DHKiem.

KAIST-ELST · Aug 2, 2022 · 77b6020 · 77b6020
1 parent b40facd
commit 77b6020
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Showing 3 changed files with 24 additions and 7 deletions.
diff --git a/Project.toml b/Project.toml
@@ -1,7 +1,7 @@
 name = "DFTforge"
 uuid = "bdfbc6b8-a7f8-11e8-26c1-51ecc9f04035"
 authors = ["Hongkee Yoon <bluehope@gmail.com>"]
-version = "1.3.1"
+version = "1.3.2"
 
 [deps]
 ArgParse = "c7e460c6-2fb9-53a9-8c5b-16f535851c63"

diff --git a/src/backend/Wannier_read.jl b/src/backend/Wannier_read.jl
@@ -33,6 +33,8 @@ end
 function read_wannier(wannier_fname::AbstractString,result_file_dict::Dict{AbstractString,AbstractString},
   Wannier90_type::Wannier90type, spin_type::SPINtype,
   atoms_orbitals_list::Vector{Array{Int64}},atomnum::Int,atompos::Array{Float64,2})
+    println(atomnum)
+    println(atoms_orbitals_list)
   @assert(atomnum == length(atoms_orbitals_list))
   if (DFTcommon.OpenMXWF == Wannier90_type)
     if (DFTcommon.para_type == spin_type || DFTcommon.colinear_type == spin_type)

diff --git a/src/inputHandler.jl b/src/inputHandler.jl
@@ -310,14 +310,29 @@ function parse_TOML(toml_file,input::Arg_Inputs)
             println("File not found  ",v)
             @assert(false)
           end
+        end
+
+        if (haskey(toml_inputs,"spintype"))
+          if (lowercase(toml_inputs["spintype"]) != "nc_spin")
+            result_file_dict = Dict(
+              "result_file_up" => result_file_list[1],
+              "result_file_down" => result_file_list[2])
+            input.result_file_dict = result_file_dict;
+            println(result_file_dict)
+            #result_file_dict = Dict
+          else
+            #input.result_file = result_file_list_input[1]
+            result_file_dict = Dict(
+              "result_file" => result_file_list_input[1])
+
+            input.result_file_dict = result_file_dict;
+            println(result_file_dict)
+            #println(input.result_file)
+
+          end
 
         end
-        result_file_dict = Dict(
-        "result_file_up" => result_file_list[1],
-        "result_file_down" => result_file_list[2])
-        input.result_file_dict = result_file_dict;
-        println(result_file_dict)
-        #result_file_dict = Dict
+
       end
     elseif ((Wannier90 == input.DFT_type &&  EcalJWF ==  input.Wannier90_type))
       ## Wannier90