SAMBA-ilum 1.0.0.453__tar.gz → 1.0.0.455__tar.gz

{samba_ilum-1.0.0.453 → samba_ilum-1.0.0.455}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.453
+Version: 1.0.0.455
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.453 → samba_ilum-1.0.0.455}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.453
+Version: 1.0.0.455
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

samba_ilum-1.0.0.455/SAMBA_ilum.egg-info/SOURCES.txt

@@ -0,0 +1,63 @@
+LICENSE.txt
+README.md
+setup.cfg
+setup.py
+SAMBA_ilum.egg-info/PKG-INFO
+SAMBA_ilum.egg-info/SOURCES.txt
+SAMBA_ilum.egg-info/dependency_links.txt
+SAMBA_ilum.egg-info/entry_points.txt
+SAMBA_ilum.egg-info/requires.txt
+SAMBA_ilum.egg-info/top_level.txt
+samba_ilum/__init__.py
+samba_ilum/__main__.py
+samba_ilum/src/BZ_2D.py
+samba_ilum/src/HeteroStructure_Generator.py
+samba_ilum/src/_info_pseudo.py
+samba_ilum/src/a-scan.py
+samba_ilum/src/a-scan_analysis.py
+samba_ilum/src/bader
+samba_ilum/src/bader_poscar.py
+samba_ilum/src/bader_update.py
+samba_ilum/src/charge_transfer.py
+samba_ilum/src/chgsum.pl
+samba_ilum/src/contcar_update.py
+samba_ilum/src/data-base_json.py
+samba_ilum/src/data-base_union.py
+samba_ilum/src/energy_scan.py
+samba_ilum/src/hubbard_correction.py
+samba_ilum/src/job.py
+samba_ilum/src/kpoints.py
+samba_ilum/src/lattice_plot3d.py
+samba_ilum/src/make_files.py
+samba_ilum/src/output.py
+samba_ilum/src/potcar.py
+samba_ilum/src/vdW_DF.py
+samba_ilum/src/xy-scan.py
+samba_ilum/src/xy-scan_analysis.py
+samba_ilum/src/xyz-scan.py
+samba_ilum/src/xyz-scan_analysis.py
+samba_ilum/src/z-scan.py
+samba_ilum/src/z-scan_analysis.py
+samba_ilum/src/INPUTS/INCAR_a-scan
+samba_ilum/src/INPUTS/INCAR_bader
+samba_ilum/src/INPUTS/INCAR_bader.SO
+samba_ilum/src/INPUTS/INCAR_bands
+samba_ilum/src/INPUTS/INCAR_bands.SO
+samba_ilum/src/INPUTS/INCAR_dos
+samba_ilum/src/INPUTS/INCAR_dos.SO
+samba_ilum/src/INPUTS/INCAR_relax
+samba_ilum/src/INPUTS/INCAR_scf
+samba_ilum/src/INPUTS/INCAR_scf.SO
+samba_ilum/src/INPUTS/INCAR_xy-scan
+samba_ilum/src/INPUTS/INCAR_xyz-scan
+samba_ilum/src/INPUTS/INCAR_z-scan
+samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input
+samba_ilum/src/INPUTS/SAMBA_WorkFlow.input
+samba_ilum/src/INPUTS/vdw_kernel.bindat
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin

{samba_ilum-1.0.0.453/samba_ilum/_Backup/samba_ilum_new → samba_ilum-1.0.0.455/samba_ilum}/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.445'
+version = '1.0.0.455'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.453 → samba_ilum-1.0.0.455}/samba_ilum/src/HeteroStructure_Generator.py

@@ -581,7 +581,7 @@ for k in range(n_Lattice):
                          if (dot_product > +1.0 and dot_product < +1.001):  dot_product = +1.0
                          #--------------------------------------------------------------------
                          angle = np.arccos(dot_product) / np.pi * 180
-                         angle = round(angle, 3)                 
+                         angle = round(angle, 4)                 
                          #----------------------------------------------
                          if (angle >= angle_min and angle <= angle_max):
                             if (angle != 0.0 and angle != 180.0):
@@ -1238,7 +1238,7 @@ if (n_test == 1):
               # if (len(angle1) == 5):               angle1 = angle1 + '00'
               # if (len(angle1) == 6):               angle1 = angle1 + '0'
               #-----------------------------------------------------------------
-              angle1 = str(angle0)
+              angle1 = str(angle0);  angle1 = round(angle1, 4)
               #=================================================================
               if (n_Lattice == 3):
                  angle_V13 = np.arctan2(np.cross(V3, V1), np.dot(V3, V1))  # ângulo em radianos
@@ -1251,7 +1251,7 @@ if (n_test == 1):
                  # if (len(angle3) == 5):               angle3 = angle3 + '00'
                  # if (len(angle3) == 6):               angle3 = angle3 + '0'
                  #-----------------------------------------------------------------
-                 angle3 = str(angle2) 
+                 angle3 = str(angle2);  angle2 = round(angle2, 4)
                  #=================================================================
               #------------------------------------
               for j in range(3):
@@ -1308,29 +1308,27 @@ if (n_test == 1):
                  mod_B2 = np.linalg.norm(B2)
                  Area1 = np.linalg.norm(np.cross(A1, B1))
                  Area2 = np.linalg.norm(np.cross(A2, B2))
-                 angle_1 = np.arctan2(np.cross(A1, B1), np.dot(A1, B1))  # ângulo em radianos
-                 angle_2 = np.arctan2(np.cross(A2, B2), np.dot(A2, B2))  # ângulo em radianos
+                 angle_1 = np.arccos(np.dot(A1,B1)/(modulo_A1*modulo_B1))
+                 angle_2 = np.arccos(np.dot(A2,B2)/(modulo_A2*modulo_B2))
                  if (n_Lattice == 3):
                     mod_A3 = np.linalg.norm(A3)
                     mod_B3 = np.linalg.norm(B3)
                     Area3 = np.linalg.norm(np.cross(A3, B3))
-                    angle_3 = np.arctan2(np.cross(A3, B3), np.dot(A3, B3))  # ângulo em radianos
+                    angle_3 = np.arccos(np.dot(A3,B3)/(modulo_A3*modulo_B3))
 
                  #----------------------------------------------------------------------------------------------------------------
-                 # Alinhando a célula das redes a fim de criar a célula intermediária --------------------------------------------
+                 # Alinhando as células das diferemtes redes ---------------------------------------------------------------------
                  #----------------------------------------------------------------------------------------------------------------
                  theta = angle_V12;  rotation_matrix = np.array([[np.cos(theta), -np.sin(theta)], [np.sin(theta), np.cos(theta)]])
                  A2_rotated = np.dot(rotation_matrix, A2)
-                 theta = angle_2;  rotation_matrix = np.array([[np.cos(theta), -np.sin(theta)], [np.sin(theta), np.cos(theta)]])
-                 B2_rotated = np.dot(rotation_matrix, A2_rotated)
-                 #-----------------------------------------------
+                 B2_rotated = np.dot(rotation_matrix, B2)
+                 #---------------------------------------
                  if (n_Lattice == 3):
                     theta = angle_V13;  rotation_matrix = np.array([[np.cos(theta), -np.sin(theta)], [np.sin(theta), np.cos(theta)]])
                     A3_rotated = np.dot(rotation_matrix, A3)
-                    theta = angle_3;  rotation_matrix = np.array([[np.cos(theta), -np.sin(theta)], [np.sin(theta), np.cos(theta)]])
-                    B3_rotated = np.dot(rotation_matrix, A3_rotated)
+                    B3_rotated = np.dot(rotation_matrix, B3)
                  #-------------------------------------------------------
-                 # Vetores que definem a célula intermediária -----------
+                 # Definindo a célula intermediária ---------------------
                  #-------------------------------------------------------
                  if (n_Lattice == 2):
                     A_int = (A1 + A2_rotated)/2
@@ -1346,18 +1344,6 @@ if (n_test == 1):
                  #------------------------------------------------------------------------------------------------------------------------
                  # Utilização de vetores temporários (A,B) a fim de estimar a deformação sofrida pelas células originais -----------------
                  #------------------------------------------------------------------------------------------------------------------------
-                 A4 = (A1/mod_A1)*mod_A_int
-                 A5 = (A2/mod_A2)*mod_A_int
-                 if (n_Lattice == 3): A6 = (A3/mod_A3)*mod_A_int
-                 #-----------------------------------------------
-                 cos = np.cos(angle_int); sin = np.sin(angle_int)
-                 matriz_rotacao = np.array([[cos, -sin], [sin, cos]])
-                 #--------------------------------------------
-                 B4 = matriz_rotacao @ ((A1/mod_A1)*mod_B_int)
-                 B5 = matriz_rotacao @ ((A2/mod_A2)*mod_B_int)
-                 if (n_Lattice == 3):
-                    B6 = matriz_rotacao @ ((A3/mod_A3)*mod_B_int)
-                 #--------------------------------------------------------------------
                  var_A1 = ((mod_A_int -mod_A1)/mod_A1)*100;  var_A1 = round(var_A1, 4)
                  var_B1 = ((mod_B_int -mod_B1)/mod_B1)*100;  var_B1 = round(var_B1, 4)
                  var_A2 = ((mod_A_int -mod_A2)/mod_A2)*100;  var_A2 = round(var_A2, 4)

{samba_ilum-1.0.0.453 → samba_ilum-1.0.0.455}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.453",
+    version = "1.0.0.455",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo", 

samba_ilum-1.0.0.453/SAMBA_ilum.egg-info/SOURCES.txt

@@ -1,174 +0,0 @@
-LICENSE.txt
-README.md
-setup.cfg
-setup.py
-SAMBA_ilum.egg-info/PKG-INFO
-SAMBA_ilum.egg-info/SOURCES.txt
-SAMBA_ilum.egg-info/dependency_links.txt
-SAMBA_ilum.egg-info/entry_points.txt
-SAMBA_ilum.egg-info/requires.txt
-SAMBA_ilum.egg-info/top_level.txt
-samba_ilum/__init__.py
-samba_ilum/__main__.py
-samba_ilum/_Backup/samba_ilum_new/__init__.py
-samba_ilum/_Backup/samba_ilum_new/__main__.py
-samba_ilum/_Backup/samba_ilum_new/src/BZ_2D.py
-samba_ilum/_Backup/samba_ilum_new/src/HeteroStructure_Generator.py
-samba_ilum/_Backup/samba_ilum_new/src/HeteroStructure_Generator_backup.py
-samba_ilum/_Backup/samba_ilum_new/src/HeteroStructure_Generator_backup_2.py
-samba_ilum/_Backup/samba_ilum_new/src/_info_pseudo.py
-samba_ilum/_Backup/samba_ilum_new/src/a-scan.py
-samba_ilum/_Backup/samba_ilum_new/src/a-scan_analysis.py
-samba_ilum/_Backup/samba_ilum_new/src/bader
-samba_ilum/_Backup/samba_ilum_new/src/bader_poscar.py
-samba_ilum/_Backup/samba_ilum_new/src/bader_update.py
-samba_ilum/_Backup/samba_ilum_new/src/charge_transfer.py
-samba_ilum/_Backup/samba_ilum_new/src/chgsum.pl
-samba_ilum/_Backup/samba_ilum_new/src/contcar_update.py
-samba_ilum/_Backup/samba_ilum_new/src/data-base_json.py
-samba_ilum/_Backup/samba_ilum_new/src/data-base_union.py
-samba_ilum/_Backup/samba_ilum_new/src/energy_scan.py
-samba_ilum/_Backup/samba_ilum_new/src/hubbard_correction.py
-samba_ilum/_Backup/samba_ilum_new/src/job.py
-samba_ilum/_Backup/samba_ilum_new/src/kpoints.py
-samba_ilum/_Backup/samba_ilum_new/src/lattice_plot3d.py
-samba_ilum/_Backup/samba_ilum_new/src/make_files.py
-samba_ilum/_Backup/samba_ilum_new/src/output.py
-samba_ilum/_Backup/samba_ilum_new/src/potcar.py
-samba_ilum/_Backup/samba_ilum_new/src/vdW_DF.py
-samba_ilum/_Backup/samba_ilum_new/src/xy-scan.py
-samba_ilum/_Backup/samba_ilum_new/src/xy-scan_analysis.py
-samba_ilum/_Backup/samba_ilum_new/src/xyz-scan.py
-samba_ilum/_Backup/samba_ilum_new/src/xyz-scan_analysis.py
-samba_ilum/_Backup/samba_ilum_new/src/z-scan.py
-samba_ilum/_Backup/samba_ilum_new/src/z-scan_analysis.py
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_a-scan
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bader
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bader.SO
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bands
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bands.SO
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_dos
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_dos.SO
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_relax
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_scf
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_scf.SO
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_xy-scan
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_xyz-scan
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_z-scan
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/SAMBA_HeteroStructure.input
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/SAMBA_WorkFlow.input
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/vdw_kernel.bindat
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.bands
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.dos
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.location
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals
-samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.spin
-samba_ilum/_Backup/samba_ilum_old/__init__.py
-samba_ilum/_Backup/samba_ilum_old/__main__.py
-samba_ilum/_Backup/samba_ilum_old/src/BZ_2D.py
-samba_ilum/_Backup/samba_ilum_old/src/HeteroStructure_Generator.py
-samba_ilum/_Backup/samba_ilum_old/src/HeteroStructure_Generator_backup.py
-samba_ilum/_Backup/samba_ilum_old/src/_info_pseudo.py
-samba_ilum/_Backup/samba_ilum_old/src/a-scan.py
-samba_ilum/_Backup/samba_ilum_old/src/a-scan_analysis.py
-samba_ilum/_Backup/samba_ilum_old/src/bader
-samba_ilum/_Backup/samba_ilum_old/src/bader_poscar.py
-samba_ilum/_Backup/samba_ilum_old/src/bader_update.py
-samba_ilum/_Backup/samba_ilum_old/src/charge_transfer.py
-samba_ilum/_Backup/samba_ilum_old/src/chgsum.pl
-samba_ilum/_Backup/samba_ilum_old/src/contcar_update.py
-samba_ilum/_Backup/samba_ilum_old/src/data-base_json.py
-samba_ilum/_Backup/samba_ilum_old/src/data-base_union.py
-samba_ilum/_Backup/samba_ilum_old/src/energy_scan.py
-samba_ilum/_Backup/samba_ilum_old/src/hubbard_correction.py
-samba_ilum/_Backup/samba_ilum_old/src/job.py
-samba_ilum/_Backup/samba_ilum_old/src/kpoints.py
-samba_ilum/_Backup/samba_ilum_old/src/lattice_plot3d.py
-samba_ilum/_Backup/samba_ilum_old/src/make_files.py
-samba_ilum/_Backup/samba_ilum_old/src/output.py
-samba_ilum/_Backup/samba_ilum_old/src/potcar.py
-samba_ilum/_Backup/samba_ilum_old/src/vdW_DF.py
-samba_ilum/_Backup/samba_ilum_old/src/xy-scan.py
-samba_ilum/_Backup/samba_ilum_old/src/xy-scan_analysis.py
-samba_ilum/_Backup/samba_ilum_old/src/xyz-scan.py
-samba_ilum/_Backup/samba_ilum_old/src/xyz-scan_analysis.py
-samba_ilum/_Backup/samba_ilum_old/src/z-scan.py
-samba_ilum/_Backup/samba_ilum_old/src/z-scan_analysis.py
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_a-scan
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bader
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bader.SO
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bands
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bands.SO
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_dos
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_dos.SO
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_relax
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_scf
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_scf.SO
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_xy-scan
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_xyz-scan
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_z-scan
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/SAMBA_HeteroStructure.input
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/SAMBA_WorkFlow.input
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/vdw_kernel.bindat
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.bands
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.dos
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.location
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals
-samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.spin
-samba_ilum/src/BZ_2D.py
-samba_ilum/src/HeteroStructure_Generator.py
-samba_ilum/src/HeteroStructure_Generator_backup.py
-samba_ilum/src/HeteroStructure_Generator_backup_2.py
-samba_ilum/src/_info_pseudo.py
-samba_ilum/src/a-scan.py
-samba_ilum/src/a-scan_analysis.py
-samba_ilum/src/bader
-samba_ilum/src/bader_poscar.py
-samba_ilum/src/bader_update.py
-samba_ilum/src/charge_transfer.py
-samba_ilum/src/chgsum.pl
-samba_ilum/src/contcar_update.py
-samba_ilum/src/data-base_json.py
-samba_ilum/src/data-base_union.py
-samba_ilum/src/energy_scan.py
-samba_ilum/src/hubbard_correction.py
-samba_ilum/src/job.py
-samba_ilum/src/kpoints.py
-samba_ilum/src/lattice_plot3d.py
-samba_ilum/src/make_files.py
-samba_ilum/src/output.py
-samba_ilum/src/potcar.py
-samba_ilum/src/vdW_DF.py
-samba_ilum/src/xy-scan.py
-samba_ilum/src/xy-scan_analysis.py
-samba_ilum/src/xyz-scan.py
-samba_ilum/src/xyz-scan_analysis.py
-samba_ilum/src/z-scan.py
-samba_ilum/src/z-scan_analysis.py
-samba_ilum/src/INPUTS/INCAR_a-scan
-samba_ilum/src/INPUTS/INCAR_bader
-samba_ilum/src/INPUTS/INCAR_bader.SO
-samba_ilum/src/INPUTS/INCAR_bands
-samba_ilum/src/INPUTS/INCAR_bands.SO
-samba_ilum/src/INPUTS/INCAR_dos
-samba_ilum/src/INPUTS/INCAR_dos.SO
-samba_ilum/src/INPUTS/INCAR_relax
-samba_ilum/src/INPUTS/INCAR_scf
-samba_ilum/src/INPUTS/INCAR_scf.SO
-samba_ilum/src/INPUTS/INCAR_xy-scan
-samba_ilum/src/INPUTS/INCAR_xyz-scan
-samba_ilum/src/INPUTS/INCAR_z-scan
-samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input
-samba_ilum/src/INPUTS/SAMBA_WorkFlow.input
-samba_ilum/src/INPUTS/vdw_kernel.bindat
-samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands
-samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar
-samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos
-samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location
-samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot
-samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals
-samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin