SAMBA-ilum 1.1.0.110__tar.gz → 1.1.0.113__tar.gz

{samba_ilum-1.1.0.110 → samba_ilum-1.1.0.113}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.110
+Version: 1.1.0.113
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.110 → samba_ilum-1.1.0.113}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.110
+Version: 1.1.0.113
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.110 → samba_ilum-1.1.0.113}/SAMBA_ilum.egg-info/SOURCES.txt

@@ -12,9 +12,6 @@ samba_ilum/__init__.py
 samba_ilum/__main__.py
 samba_ilum/src/BZ_2D.py
 samba_ilum/src/HeteroStructure_Generator.py
-samba_ilum/src/HeteroStructure_Generator_Backup_001.py
-samba_ilum/src/HeteroStructure_Generator_Backup_002.py
-samba_ilum/src/HeteroStructure_Generator_OLD.py
 samba_ilum/src/_info_pseudo.py
 samba_ilum/src/a-scan.py
 samba_ilum/src/a-scan_analysis.py

{samba_ilum-1.1.0.110 → samba_ilum-1.1.0.113}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.1.0.110'
+version = '1.1.0.113'
 
 print(" ")
 print("=============================================================")
@@ -141,7 +141,6 @@ if (tarefa == 1):
    exec(open(dir_codes + '/cell_check.py').read())
    #=============================================================
 
-
    if (loop_ht == 1):
       #--------------
       n_Lattice = 2

{samba_ilum-1.1.0.110 → samba_ilum-1.1.0.113}/samba_ilum/src/HeteroStructure_Generator.py

@@ -72,8 +72,8 @@ for k in range(n_Lattice):
     A1x0.append(A1x);  A1y0.append(A1y);  A2x0.append(A2x);  A2y0.append(A2y)   # Storing the vectors A1 and A2 of each lattice
     #--------------------------------------------------------------------------------------------------------------------------
     # Vectors A1 and A2
-    A1 = np.array([A1x, A1y])
-    A2 = np.array([A2x, A2y])
+    A1 = np.array([A1x, A1y, 0.0])
+    A2 = np.array([A2x, A2y, 0.0])
     #-------------------------------------------------------
     # unit cell area
     Area = np.linalg.norm(np.cross(A1, A2))
@@ -409,9 +409,9 @@ for k in range(n_Lattice):
             v2x = float(vx[j]); v2y = float(vy[j]); v2z = float(vz[j]); d2 = float(dist[j])
             #------------------------------------------------------------------------------
 
-            #--------------------------------------------------------------
-            vector1 = np.array([v1x, v1y]);  vector2 = np.array([v2x, v2y])
-            #--------------------------------------------------------------
+            #------------------------------------------------------------------------
+            vector1 = np.array([v1x, v1y, 0.0]);  vector2 = np.array([v2x, v2y, 0.0])
+            #------------------------------------------------------------------------
             Area = np.linalg.norm(np.cross(vector1, vector2))
             if (n_Lattice == 2):  n_ions = Area*(dens_ions[0] + dens_ions[1])
             if (n_Lattice == 3):  n_ions = Area*(dens_ions[0] + dens_ions[1] + dens_ions[2])
@@ -635,8 +635,8 @@ for s in range(len(files)):
                   #--------------------------------------------
                   # Criterion: area mismatch ------------------
                   #--------------------------------------------
-                  A1 = np.array([A1x[i], A1y[i]]);  B1 = np.array([B1x[i], B1y[i]]);  area_cell1 = np.linalg.norm(np.cross(A1, B1))
-                  A2 = np.array([A2x[j], A2y[j]]);  B2 = np.array([B2x[j], B2y[j]]);  area_cell2 = np.linalg.norm(np.cross(A2, B2))
+                  A1 = np.array([A1x[i], A1y[i], 0.0]);  B1 = np.array([B1x[i], B1y[i], 0.0]);  area_cell1 = np.linalg.norm(np.cross(A1, B1))
+                  A2 = np.array([A2x[j], A2y[j], 0.0]);  B2 = np.array([B2x[j], B2y[j], 0.0]);  area_cell2 = np.linalg.norm(np.cross(A2, B2))
                   var_area_cell1 = ((area_cell2 -area_cell1)/area_cell1)*100;  var_area_cell1 = round(var_area_cell1, 4)
                   var_area_cell2 = ((area_cell1 -area_cell2)/area_cell2)*100;  var_area_cell2 = round(var_area_cell2, 4)
                   #-------------------------------------------------------------------------------

{samba_ilum-1.1.0.110 → samba_ilum-1.1.0.113}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input

@@ -37,7 +37,7 @@ separation_1 = 3.00                    # Separation distance (in Angs.) between
 separation_2 = 3.00                    # Separation distance (in Angs.) between the 2nd and 3rd material.
 vacuum       = 15.0                    # Vacuum (in Angs.) to be introduced into the Heterostructure cell.
 #----------------------------------
-cell_fator = [10, 10]                  # Multiplication factor of the unit cell as a function of vectors A1, A2.
+cell_fator = [10, 10]                  # Ranges of the loop on the linear combination of vectors A1 and A2.
                                        # Note: Very high values ​​can lead to excessive code slowness.
 #----------------------------------
 crit_mod_vector  = 3                   # Percentage variation % of the module between the vectors (A and B) of the lattices: A1_with_A2 and B1_with_B2

{samba_ilum-1.1.0.110 → samba_ilum-1.1.0.113}/samba_ilum/src/cell_check.py

@@ -63,16 +63,16 @@ for k in range(len(files0)):
     #--------------------------------------------------------------------------------------------------------------------------
     A1x0.append(A1x);  A1y0.append(A1y);  A2x0.append(A2x);  A2y0.append(A2y)   # Storing the vectors A1 and A2 of each lattice
     #--------------------------------------------------------------------------------------------------------------------------
-    if ((A1z != 0.0) or (A2z != 0.0) or (A3x != 0.0) or (A3y != 0.0)):
+    if ((A1z != 0.0) or (A2z != 0.0) or (A3x != 0.0) or (A3y != 0.0) or (A3z <= 0.0)):
        print(f'====================================')
        print(f'Check the POSCAR files used !       ')
        print(f'Code incompatibility detected !     ')
        print(f'Only 2D lattices in the XY plane are accepted')
        print(f'------------------------------------')
        print(f'The lattice vectors must have the form')
-       print(f'A1 = [A1x, A1y, 0.0]')
-       print(f'A2 = [A2x, A2y, 0.0]')
-       print(f'A3 = [0.0, 0.0, A3z]')
+       print(f'A1 = [A1x,  A1y,  0.0]')
+       print(f'A2 = [A2x,  A2y,  0.0]')
+       print(f'A3 = [0.0,  0.0, +A3z]')
        print(f'====================================')
        print(f' ')
        #-------------

{samba_ilum-1.1.0.110 → samba_ilum-1.1.0.113}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.1.0.110",
+    version = "1.1.0.113",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",