SAMBA-ilum 1.0.0.434__tar.gz → 1.0.0.436__tar.gz

{samba_ilum-1.0.0.434 → samba_ilum-1.0.0.436}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.434
+Version: 1.0.0.436
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.434 → samba_ilum-1.0.0.436}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.434
+Version: 1.0.0.436
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.434 → samba_ilum-1.0.0.436}/SAMBA_ilum.egg-info/SOURCES.txt

@@ -25,6 +25,7 @@ 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-1.0.0.434 → samba_ilum-1.0.0.436}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.434'
+version = '1.0.0.436'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.434 → samba_ilum-1.0.0.436}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input

@@ -25,6 +25,8 @@ dipol = 'none'            # Utilize as opções:  'none',  'center_cell'  or  'c
 #=======================================================
 magnet_mode = 'default'   # Utilize as opções:  'default',  'MAGMOM=0'  or  'NUPDOWN=0'
 #=======================================================
+U_correction = 0          # Correção de Hubbard (U): [0] para desativar, [1] para ativar
+#=======================================================
 vdW = 0               # Correção de van der Waals utilizada:  [0] desabilita a correção de van der Waals.
                       # Correção aplicado em todos os cálculos (com e sem SO)
 #-------------------------------------------------------

samba_ilum-1.0.0.436/samba_ilum/src/hubbard_correction.py

@@ -0,0 +1,48 @@
+# SAMBA_ilum Copyright (C) 2024 - Closed source
+
+
+import sys
+import os
+
+
+with open('POSCAR', "r") as file: lines = file.readlines()
+elements  = lines[5].split()
+
+U_VALORES = {"Sc": 3.0, "Ti": 4.0, "V": 3.1, "Cr": 3.5, "Mn": 3.9, "Fe": 5.3, "Co": 3.3, "Ni": 6.2,
+             "Cu": 4.0, "Zn": 0.0, "Y": 3.2, "Zr": 2.0, "Nb": 1.5, "Mo": 2.0, "Ru": 1.5, "Rh": 1.5,
+             "Ag": 1.5, "Cd": 0.0, "W": 2.0, "Pb": 0.5, "O": 5.3, "La": 6.0, "Ce": 5.0, "Nd": 5.0,
+             "Sm": 5.0, "Eu": 5.0, "Gd": 5.0, "Tb": 5.0, "Dy": 5.0, "Ho": 5.0, "Er": 5.0, "Tm": 5.0,
+             "Yb": 5.0, "U": 4.0}
+
+LDAUL_VALORES = {"Sc": 2, "Ti": 2, "V": 2, "Cr": 2, "Mn": 2, "Fe": 2, "Co": 2, "Ni": 2, "Cu": 2,
+                 "Zn": 2, "Y": 2, "Zr": 2, "Nb": 2, "Mo": 2, "Ru": 2, "Rh": 2, "Ag": 2, "Cd": 2,
+                 "W": 2, "Pb": 1, "O": 1, "La": 3, "Ce": 3, "Nd": 3, "Sm": 3, "Eu": 3, "Gd": 3,
+                 "Tb": 3, "Dy": 3, "Ho": 3, "Er": 3, "Tm": 3, "Yb": 3, "U": 3}
+
+lmaxmix = 2
+if any(LDAUL_VALORES.get(el, -1) == 2 for el in elementos): lmaxmix = 3  # d-orbitals
+if any(LDAUL_VALORES.get(el, -1) == 3 for el in elementos): lmaxmix = 4  # f-orbitals
+
+#============================================
+# LDA+U/GGA+U Configuration =================
+#============================================
+LDAU = ".TRUE."
+LDAUTYPE = "2"
+LDAUL = " ".join(str(LDAUL_VALORES.get(el, -1)) for el in elements )
+LDAUU = " ".join(str(U_VALORES.get(el, 0.0)) for el in elements )
+LDAUJ = " ".join("0.0" for _ in elements )
+LDAUPRINT = "1"
+
+#============================================
+# Updating INCAR file =======================
+#============================================
+with open("INCAR", "a") as output_file:
+    output_file.write(f"# GGA+U =================\n")
+    output_file.write(f"LDAU = {LDAU}\n")
+    output_file.write(f"LMAXMIX = {lmaxmix}\n")
+    output_file.write(f"LDAUTYPE = {LDAUTYPE}\n")
+    output_file.write(f"LDAUL = {LDAUL}\n")
+    output_file.write(f"LDAUU = {LDAUU}\n")
+    output_file.write(f"LDAUJ = {LDAUJ}\n")
+    output_file.write(f"LDAUPRINT = {LDAUPRINT}\n")
+    output_file.write(f"# =======================\n")

{samba_ilum-1.0.0.434 → samba_ilum-1.0.0.436}/samba_ilum/src/make_files.py

@@ -183,7 +183,7 @@ for i in range(len(files)):
         shutil.copyfile(dir_files + '/Structures' + '/' + files[i], dir_task + '/POSCAR')
         shutil.copyfile(dir_files + '/Structures' + '/' + files[i], dir_task + '/CONTCAR')
         shutil.copyfile(dir_codes + '/contcar_update.py', dir_task + '/contcar_update.py')
-        #================================================================================================
+        #=================================================================================
         if task[j] in ['a-scan', 'z-scan', 'xy-scan', 'xyz-scan']:
            shutil.copyfile(dir_codes + '/' + task[j] + '_analysis.py', dir_task + '/' + task[j] + '_analysis.py')
            shutil.copyfile(dir_codes + '/' + task[j] + '.py', dir_task + '/' + task[j] + '.py')
@@ -547,7 +547,12 @@ for i in range(len(files)):
               content = content.replace('NSW = 999', 'NSW = 0')
               with open(dir_output, "w") as file: file.write(content)
         #------------------------------------------------------------
-
+        if (U_correction == 1):
+           if (task[j] != 'a-scan' and task[j] != 'z-scan' and task[j] != 'xy-scan' and task[j] != 'xyz-scan' and task[j] != 'relax'):
+              shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_task + '/hubbard_correction.py')
+              exec(open(dir_task + '/hubbard_correction.py').read())
+              shutil.rmtree(dir_task + '/hubbard_correction.py')
+        #-------------------------------------------------------
 
         if (task[j][:5] == 'bader' and n_materials > 1):
            #--------------------------------------------------------------
@@ -612,6 +617,11 @@ for i in range(len(files)):
                        content = content.replace('# KSPACING', 'KSPACING = ' + str(k_dens))
                        content = content.replace('# KGAMMA',   'KGAMMA = ' + 'True')
                  with open(dir_output, "w") as file: file.write(content)
+                #-------------------------------------------------------
+                if (U_correction == 1):
+                   shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/hubbard_correction.py')
+                   exec(open(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/hubbard_correction.py').read())
+                  shutil.rmtree(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/hubbard_correction.py')
            #----------------------------------------------------------------
            # os.remove(dir_out + '/' + files[i] + '/' + task[j] + '/POSCAR')
            #----------------------------------------------------------------

{samba_ilum-1.0.0.434 → samba_ilum-1.0.0.436}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.434",
+    version = "1.0.0.436",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",