SAMBA-ilum 1.0.0.446__tar.gz → 1.0.0.447__tar.gz

{samba_ilum-1.0.0.446 → samba_ilum-1.0.0.447}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.446
+Version: 1.0.0.447
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.446 → samba_ilum-1.0.0.447}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.446
+Version: 1.0.0.447
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.446 → samba_ilum-1.0.0.447}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.446'
+version = '1.0.0.447'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.446 → samba_ilum-1.0.0.447}/samba_ilum/src/HeteroStructure_Generator.py

@@ -1350,7 +1350,7 @@ if (n_test == 1):
                  if (n_Lattice == 3):
                     cos = np.cos(angle2); sin = np.sin(angle2)
                     matriz_rotacao = np.array([[cos, -sin], [sin, cos]])
-                    temp_A3 = matriz_rotacao @ A3                          # Rotacionando o vetor A3 por angle0, para coincidir com a região do vetor A1
+                    temp_A3 = matriz_rotacao @ A3                          # Rotacionando o vetor A3 por angle2, para coincidir com a região do vetor A1
                     #----------------------------
                     cos = np.cos(angle_3); sin = np.sin(angle_3)
                     matriz_rotacao = np.array([[cos, -sin], [sin, cos]])
@@ -1434,12 +1434,8 @@ if (n_test == 1):
                  Lattice_B = [ [temp_A2[0], temp_A2[1]], [temp_B2[0], temp_B2[1]] ]
                  if (n_Lattice == 3):
                     Lattice_C = [ [temp_A3[0], temp_A3[1]], [temp_B3[0], temp_B3[1]] ]
-                 #---------------------------------------------
                  Lattice_D = [ [A_int[0], A_int[1]], [B_int[0], B_int[1]] ]
-                 Lattice_E = Lattice_D
-                 if (n_Lattice == 3):
-                    Lattice_F = Lattice_D
-                 #---------------------------------------
+                 #---------------------------------------------------------
                  I = np.eye(2)
                  Lattice_A_inv = np.linalg.inv(Lattice_A)
                  F_A = np.dot(Lattice_D, Lattice_A_inv)
@@ -1454,7 +1450,7 @@ if (n_test == 1):
                          if (MStrain_A[aa][bb] == -0.0): MStrain_A[aa][bb] = 0.0
                  #--------------------------------------------------------------
                  Lattice_B_inv = np.linalg.inv(Lattice_B)
-                 F_B = np.dot(Lattice_E, Lattice_B_inv)
+                 F_B = np.dot(Lattice_D, Lattice_B_inv)
                  MStrain_B = 0.5 * (np.dot(F_B.T, F_B) - I)
                  for aa in range(2):
                      for bb in range(2):
@@ -1467,7 +1463,7 @@ if (n_test == 1):
                  #--------------------------------------------------------------
                  if (n_Lattice == 3): 
                     Lattice_C_inv = np.linalg.inv(Lattice_C)
-                    F_C = np.dot(Lattice_F, Lattice_C_inv)
+                    F_C = np.dot(Lattice_D, Lattice_C_inv)
                     MStrain_C = 0.5 * (np.dot(F_C.T, F_C) - I)
                     for aa in range(2):
                         for bb in range(2):
@@ -1520,8 +1516,8 @@ if (n_test == 1):
                  poscar_new.write(f' | {ID_Heteroestrutura} \n')
                  #----------------------------------------------
                  poscar_new.write(f'1.0 \n')
-                 poscar_new.write(f'{A4[0]} {A4[1]} 0.0 \n')
-                 poscar_new.write(f'{B4[0]} {B4[1]} 0.0 \n')
+                 poscar_new.write(f'{A_int[0]} {A_int[1]} 0.0 \n')
+                 poscar_new.write(f'{B_int[0]} {B_int[1]} 0.0 \n')
 
                  VTemp1 = poscar1.readline().split()
                  VTemp2 = poscar2.readline()

{samba_ilum-1.0.0.446 → samba_ilum-1.0.0.447}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.446",
+    version = "1.0.0.447",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",