SAMBA-ilum 1.0.0.458__tar.gz → 1.0.0.460__tar.gz

{samba_ilum-1.0.0.458 → samba_ilum-1.0.0.460}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.458
+Version: 1.0.0.460
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.458 → samba_ilum-1.0.0.460}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.458
+Version: 1.0.0.460
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.458 → samba_ilum-1.0.0.460}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.458'
+version = '1.0.0.460'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.458 → samba_ilum-1.0.0.460}/samba_ilum/src/HeteroStructure_Generator.py

@@ -21,8 +21,6 @@ import sys
 import os
 
 
-#----------------
-mismatch_type = 0
 #---------------------------------------------
 crit_mod_vector =       float(crit_mod_vector)
 crit_distorc_lattice =  float(crit_distorc_lattice)
@@ -1287,20 +1285,14 @@ if (n_test == 1):
               VTemp2 = poscar2.readline()
               if (n_Lattice == 3):  VTemp3 = poscar3.readline()
               #================================================
-              if (mismatch_type == 0):
+              if (mismatch_type == 0 or mismatch_type == 1):
                  #--------------------------
                  VTemp1 = poscar1.readline()
                  VTemp2 = poscar2.readline()
                  if (n_Lattice == 3):  VTemp3 = poscar3.readline()
-                 #----------------------------
-                 for j in range(2):
-                     VTemp1 = poscar1.readline()
-                     VTemp2 = poscar2.readline()
-                     if (n_Lattice == 3): VTemp3 = poscar3.readline()
-
-                 #--------------------------------------------------------------------------------------------
-                 # Obtendo o módulo dos vetores (A,B), Area das Células e o Angulo de Abertura das células ---
-                 #-------------------------------------------------------------------------------------------- 
+                 #---------------------------------------------------------------------------------
+                 # Obtendo o módulo dos vetores (A,B), Area de o Angulo de Abertura das células ---
+                 #---------------------------------------------------------------------------------
                  mod_A1 = np.linalg.norm(A1)
                  mod_B1 = np.linalg.norm(B1)
                  mod_A2 = np.linalg.norm(A2)
@@ -1329,12 +1321,18 @@ if (n_test == 1):
                  #-------------------------------------------------------
                  # Definindo a célula intermediária ---------------------
                  #-------------------------------------------------------
-                 if (n_Lattice == 2):
-                    A_int = (A1 + A2_rotated)/2
-                    B_int = (B1 + B2_rotated)/2
-                 if (n_Lattice == 3):
-                    A_int = (A1 + A2_rotated + A3_rotated)/3
-                    B_int = (B1 + B2_rotated + B3_rotated)/3
+                 if (mismatch_type == 0):
+                    if (n_Lattice == 2):
+                       A_int = (A1 + A2_rotated)/2
+                       B_int = (B1 + B2_rotated)/2
+                    if (n_Lattice == 3):
+                       A_int = (A1 + A2_rotated + A3_rotated)/3
+                       B_int = (B1 + B2_rotated + B3_rotated)/3
+                 #---------------------------------------------
+                 if (mismatch_type == 1):
+                    A_int = A1
+                    B_int = B1
+                 #--------------------------------
                  mod_A_int = np.linalg.norm(A_int)
                  mod_B_int = np.linalg.norm(B_int)
                  Area_int = np.linalg.norm(np.cross(A_int, B_int))
@@ -1493,79 +1491,6 @@ if (n_test == 1):
                  if (n_Lattice == 3): VTemp3 = poscar3.readline()
                  poscar_new.write(f'{VTemp1[0]} {VTemp1[1]} {VTemp1[2]} \n')
 
-
-              if (mismatch_type == 1):
-                 #=====================================================
-                 # Obtenção das Matrizes de Strain para cada rede =====
-                 #=====================================================
-                 Lattice_A = [ [A1[0], A1[1]], [B1[0], B1[1]] ]
-                 Lattice_B = [ [A2[0], A2[1]], [B2[0], B2[1]] ]
-                 if (n_Lattice == 3): Lattice_C = [ [A3[0], A3[1]], [B3[0], B3[1]] ]
-                 I = np.eye(2)
-                 #------------
-
-                 """
-                 Lattice_A_inv = np.linalg.inv(Lattice_A)
-                 F_A = np.dot(Lattice_A, Lattice_A_inv)                      # ?????????????????? Verificar/Corrigir para mismatch_type == 1
-                 MStrain_A = 0.5 * (np.dot(F_A.T, F_A) - I)
-                 for aa in range(2):
-                     for bb in range(2):
-                         MStrain_A [aa][bb] = round(MStrain_A [aa][bb], 4)   # ?????????????????? Verificar/Corrigir para mismatch_type == 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_A, Lattice_B_inv)                      # ?????????????????? Verificar/Corrigir para mismatch_type == 1
-                 MStrain_B = 0.5 * (np.dot(F_B.T, F_B) - I)
-                 for aa in range(2):
-                     for bb in range(2):
-                         MStrain_B [aa][bb] = round(MStrain_B [aa][bb], 4)   # ?????????????????? Verificar/Corrigir para mismatch_type == 1
-                         if (MStrain_B[aa][bb] == -0.0): MStrain_B[aa][bb] = 0.0
-                 #--------------------------------------------------------------
-                 if (n_Lattice == 3): 
-                    Lattice_C_inv = np.linalg.inv(Lattice_C)
-                    F_C = np.dot(Lattice_A, Lattice_C_inv)                             # ?????????????????? Verificar/Corrigir para mismatch_type == 1
-                    MStrain_C = 0.5 * (np.dot(F_C.T, F_C) - I)
-                    for aa in range(2):
-                        for bb in range(2):
-                            MStrain_C [aa][bb] = round(MStrain_C [aa][bb], 4)          # ?????????????????? Verificar/Corrigir para mismatch_type == 1
-                            if (MStrain_C[aa][bb] == -0.0): MStrain_C[aa][bb] = 0.0
-                 """
-
-                 poscar_new.write(f'SAMBA {label_htstructure} {nions_1} {nions_2}')
-                 if (n_Lattice == 3): poscar_new.write(f' {nions_3}')
-                 #----------------------------------------------
-                 if (n_Lattice == 2):
-                    poscar_new.write(f' | mismatch_area = 0.0_0.0 | mismatch_angle_12 = {mismatch_ang12[i]}')
-                    poscar_new.write(f' | rotation_12 = {angle1}')
-                 if (n_Lattice == 3):
-                    poscar_new.write(f' | mismatch_area = 0.0_0.0_0.0 | mismatch_angle_12_13 = {mismatch_ang12[i]}_{mismatch_ang13[i]}')
-                    poscar_new.write(f' | rotation_12_13 = {angle1}_{angle3}')
-                       #----------------------------------------------
-                 poscar_new.write(f' | MSCell_1 = {int(MT1_00[i])}_{int(MT1_01[i])}_{int(MT1_10[i])}_{int(MT1_10[i])}')
-                 poscar_new.write(f' | MSCell_2 = {int(MT2_00[i])}_{int(MT2_01[i])}_{int(MT2_10[i])}_{int(MT2_10[i])}')
-                 if (n_Lattice == 3): poscar_new.write(f' | MSCell_3 = {int(MT3_00[i])}_{int(MT3_01[i])}_{int(MT3_10[i])}_{int(MT3_10[i])}')
-                 #----------------------------------------------
-                 poscar_new.write(f' | MDeform_1 = {float(0.0)}_{float(0.0)}_{float(0.0)}_{float(0.0)}')
-                 poscar_new.write(f' | MDeform_2 = {float(0.0)}_{float(0.0)}_{float(0.0)}_{float(0.0)}')
-                 if (n_Lattice == 3): poscar_new.write(f' | MDeform_3 = {float(0.0)}_{float(0.0)}_{float(0.0)}_{float(0.0)}')
-                 #----------------------------------------------
-                 poscar_new.write(f' | MSTrain_1 = {float(0.0)}_{float(0.0)}_{float(0.0)}_{float(0.0)}')
-                 poscar_new.write(f' | MSTrain_2 = {float(0.0)}_{float(0.0)}_{float(0.0)}_{float(0.0)}')
-                 if (n_Lattice == 3): poscar_new.write(f' | MSTrain_3 = {float(0.0)}_{float(0.0)}_{float(0.0)}_{float(0.0)}')
-                 #----------------------------------------------
-                 poscar_new.write(f' | {ID_Heteroestrutura} \n')
-                 #----------------------------------------------
-                 VTemp1 = poscar1.readline().split()
-                 VTemp2 = poscar2.readline()
-                 #-----------------
-                 for j in range(3):
-                     VTemp1 = poscar1.readline().split()
-                     VTemp2 = poscar2.readline()
-                     if (n_Lattice == 3):
-                        VTemp3 = poscar3.readline()
-                     poscar_new.write(f'{VTemp1[0]} {VTemp1[1]} {VTemp1[2]} \n') 
-
-
               #=================================================================
               VTemp1 = poscar1.readline().split()
               VTemp2 = poscar2.readline().split()

{samba_ilum-1.0.0.458 → samba_ilum-1.0.0.460}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input

@@ -56,7 +56,6 @@ angle_min = 15.0                       # Angulo minímo de abertura entre os vet
 angle_max = 165.0                      # Angulo máximo de abertura entre os vetores A1 e A2
 #----------------------------------
 mismatch_type = 0                      # Deformação aplicada: [0] Distribuida proporcionalmente entre os materiais,  [1] Aplicado ao 2º e 3º Materiais
-                                       # Observação:          A opção [1] encontra-se não-funcional no momento (ajustes devem ser realizados no código)
 #----------------------------------    
 rot_angle_calc = 'center_cell'         # 'center_cell', 'A1' ou 'A2'  Vetor com relação ao qual o ângulo de rotação entre os materiais é cálculado   
 #----------------------------------

{samba_ilum-1.0.0.458 → samba_ilum-1.0.0.460}/samba_ilum/src/data-base_json.py

@@ -267,9 +267,8 @@ if (n_materials > 1):
 # =================================================
 # Extraindo a Energia de Ligação ==================
 # =================================================
-
+e_binding = '--'
 if os.path.isfile('output/z-scan/info_z-scan.dat'):
-   e_binding = '--'
    #--------------------------------------------------
    zscan = open('output/z-scan/info_z-scan.dat', "r")
    #--------------------------------------------------
@@ -303,8 +302,8 @@ if os.path.isfile('output/z-scan/info_z-scan.dat'):
 # =================================================
 # Extraindo a Energia de Deslizamento =============
 # =================================================
+e_slide = '--'
 if os.path.isfile('output/xy-scan/info_xy-scan.dat'):
-   e_slide = '--'
    #----------------------------------------------------
    xyscan = open('output/xy-scan/info_xy-scan.dat', "r")
    #----------------------------------------------------
@@ -431,7 +430,7 @@ for n in range(2):
        tk_vbm = '--';  tk_cbm = '--'; k_vbm = '--';  k_cbm = '--' 
        nk = '--';  nb = '--';  ne = '--';  ne_valence = '--';  vbm = '--';  cbm = '--';  charge_transfer = [];  charge_transfer_SO = []
        gap = '--';  type_gap = '--';  k_vbm = [];  k_cbm = [];  lorbit = '--';  ispin = '--'
-       #------------------------------------------------------------------------------------------
+       #------------------------------------------------------------------------------------
        non_collinear = '--';  spin_orbit = '--';  lorbit = '--';  ispin = '--'
        #----------------------------------------------------------------------
 

{samba_ilum-1.0.0.458 → samba_ilum-1.0.0.460}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.458",
+    version = "1.0.0.460",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",