fix some naming stuff

ejmeitz · Nov 10, 2023 · 439345d · 439345d
1 parent 807d78e
commit 439345d
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Showing 3 changed files with 17 additions and 17 deletions.
diff --git a/src/ForceConstants.jl b/src/ForceConstants.jl
@@ -20,9 +20,9 @@ import CUDA: i32 #TODO: move to weakdep https://pkgdocs.julialang.org/v1/creatin
 
 
 include("types.jl")
-include("helper_funcs.jl")
 include("interactions/LennardJones.jl")
 include("interactions/SW.jl")
+include("helper_funcs.jl")
 include("second_order.jl")
 include("third_order.jl")
 include("fourth_order.jl")

diff --git a/src/io.jl b/src/io.jl
@@ -1,5 +1,5 @@
 export save_second_order, save_third_order,
-        parse_TDEP_second_order, parse_TDEP_second_order,
+        parse_TDEP_second_order, parse_TDEP_third_order,
         parse_ModeCode_third_order, parse_LAMMPS_dynmat, parse_LAMMPS_third_order
 
 
@@ -127,7 +127,7 @@ function parse_TDEP_second_order(ifc_path::String, N_modes, energy_units::Symbol
         throw(ArgumentError("Unsupported unit type: $(energy_units)"))
     end
 
-    return SecondOrderMatrix(Φ, units, 0.0)
+    return DenseForceConstants(Φ, units, 0.0)
 
 end
 
@@ -138,7 +138,7 @@ This function assumes that the force constants were calculated for the supercell
 the unit-cell was remapped to the supercell with remap_forceconstants. This function is
 not guranteed to work with the most recent version of TDEP.
 """
-function parse_TDEP_thrid_order(ifc_path::String, N_modes, energy_units = :REAL)
+function parse_TDEP_third_order(ifc_path::String, N_modes, energy_units = :REAL)
     Ψ = zeros(N_modes, N_modes, N_modes)
 
     open(ifc_path, "r") do f
@@ -190,7 +190,7 @@ function parse_TDEP_thrid_order(ifc_path::String, N_modes, energy_units = :REAL)
         throw(ArgumentError("Unsupported unit type: $(energy_units)"))
     end
 
-    return ThirdOrderMatrix(Ψ, units, 0.0)
+    return DenseForceConstants(Ψ, units, 0.0)
 end
 
 """
@@ -220,7 +220,7 @@ function parse_ModeCode_third_order(path::String, N_atoms::Int, unit_system::Sym
         i, α, j, β, k, γ, data = F3_file_contents[line,:]
         F3[Int((3*(i-1)) + α), Int((3*(j-1)) + β), Int((3*(k-1)) + γ)] = data*conversion_factor
     end
-    return ThirdOrderMatrix(F3, units, 0.0)
+    return DenseForceConstants(F3, units, 0.0)
 end
 
 """
@@ -253,7 +253,7 @@ function parse_LAMMPS_dynmat(path::String, N_atoms::Integer, units)
         throw(ArgumentError("Unsupported unit_system: $(unit_system)"))
     end
 
-    return SecondOrderMatrix(dynmat, units, 0.0)
+    return DenseForceConstants(dynmat, units, 0.0)
 end
 """
 Parses output from LAMMPS `third_order` command in the PHONON package
@@ -279,5 +279,5 @@ function parse_LAMMPS_third_order(path::String, N_atoms::Int, unit_system::Symbo
         throw(ArgumentError("Unsupported unit_system: $(unit_system)"))
     end
 
-    return ThirdOrderMatrix(F3, units, 0.0)
+    return DenseForceConstants(F3, units, 0.0)
 end
diff --git a/test/runtests.jl b/test/runtests.jl
@@ -21,15 +21,15 @@ end
 #& Check that calculating sparse 3rd equals generating it from the dense
 #& Various U_TEP tests, per mode vs total vs parallel vs serial
 
-pot = LJ(3.4u"Å", 0.24037u"kcal * mol^-1", 8.5u"Å")
-fcc_crystal = FCC(5.2468u"Å", :Ar, SVector(4,4,4))
-sys = SuperCellSystem(fcc_crystal)
-dynmat = dynamicalMatrix(sys, pot, 1e-12);
-freqs_sq, phi = get_modes(dynmat, 3)
-ifc3 = third_order_IFC(sys, pot, 1e-12)
-m = 39.95
-ifc3_mw = mass_weight_third_order!(ifc3, m*ones(length(fcc_crystal)))
-K3 = mcc3(CuArray{Float32}(ifc3_mw.values), CuArray{Float32}(phi), 256, 1e-12)
+# pot = LJ(3.4u"Å", 0.24037u"kcal * mol^-1", 8.5u"Å")
+# fcc_crystal = FCC(5.2468u"Å", :Ar, SVector(4,4,4))
+# sys = SuperCellSystem(fcc_crystal)
+# dynmat = dynamicalMatrix(sys, pot, 1e-12);
+# freqs_sq, phi = get_modes(dynmat, 3)
+# ifc3 = third_order_IFC(sys, pot, 1e-12)
+# m = 39.95
+# ifc3_mw = mass_weight_third_order!(ifc3, m*ones(length(fcc_crystal)))
+# K3 = mcc3(CuArray{Float32}(ifc3_mw.values), CuArray{Float32}(phi), 256, 1e-12)
 
 # @testset "Supercell vs Unitcell" begin