FT-inversion-tools 0.0.2__tar.gz → 0.0.4__tar.gz

{ft_inversion_tools-0.0.2 → ft_inversion_tools-0.0.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: FT_inversion_tools
-Version: 0.0.2
+Version: 0.0.4
 Summary: A small package containing tools needed to perform analysis for the FT inversions paper. Packaged for consistency.
 Author-email: "Anthony R. Osborne" <anthony.r.osborne019@pm.me>
 License-Expression: MIT

{ft_inversion_tools-0.0.2 → ft_inversion_tools-0.0.4}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "FT_inversion_tools"
-version = "0.0.2"
+version = "0.0.4"
 authors = [{name = "Anthony R. Osborne", email = "anthony.r.osborne019@pm.me"},]
 description = "A small package containing tools needed to perform analysis for the FT inversions paper. Packaged for consistency."
 requires-python = ">=3.9"

{ft_inversion_tools-0.0.2 → ft_inversion_tools-0.0.4}/src/FTI_analysis_tools.py

@@ -47,22 +47,16 @@ def getFTData(temp=str, system=str, direction=str):
     vks = np.loadtxt(vks_path)[:,1]
     vxc = np.loadtxt(vxc_path)[:,1]
     vh = np.loadtxt(vh_path)[:,1]
-    return x_grid, dens, vks, vxc, vh
+    return x_grid, dens, vks, vxc
 
 
-def shifter(temps, vks_list_FWD, vks_list_INV, vxc_list_INV, Fermi_energy_list): 
-    shifted_ks = []
-    shifted_xc = []
-    shifted_fermi = []
-    for i in range(len(temps)): 
-        # print(temps[i])
-        timpFWDKS = vks_list_FWD[i] 
-        timpINVKS = vks_list_INV[i]
-        shift = np.mean(timpINVKS- timpFWDKS)
-        shifted_ks.append(vks_list_INV[i] + shift)
-        shifted_xc.append(vxc_list_INV[i] + shift)
-        shifted_fermi.append(Fermi_energy_list[i] + shift)
-    return shifted_ks, shifted_xc, shifted_fermi
+def shifter(vks_FWD, vks_INV, vxc_INV): 
+    timpFWDKS = vks_FWD 
+    timpINVKS = vks_INV
+    shift = np.mean(timpINVKS- timpFWDKS)
+    shifted_ks = (vks_INV + shift)
+    shifted_xc = (vxc_INV + shift)
+    return shifted_ks, shifted_xc
 
 def energy_calculator(temps, vxc_list, dens_list, grid_list):
     Exc_list = []

{ft_inversion_tools-0.0.2 → ft_inversion_tools-0.0.4}/src/FT_inversion_tools.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: FT_inversion_tools
-Version: 0.0.2
+Version: 0.0.4
 Summary: A small package containing tools needed to perform analysis for the FT inversions paper. Packaged for consistency.
 Author-email: "Anthony R. Osborne" <anthony.r.osborne019@pm.me>
 License-Expression: MIT