PyPI - SAMBA-ilum - Versions diffs - 1.0.0.521__tar.gz → 1.0.0.523__tar.gz - Mend

SAMBA-ilum 1.0.0.521tar.gz → 1.0.0.523tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (66) hide show

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.521
+Version: 1.0.0.523
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/SAMBA_ilum.egg-info/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.521
+Version: 1.0.0.523
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/SAMBA_ilum.egg-info/SOURCES.txt RENAMED Viewed

@@ -39,6 +39,7 @@ 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/Hubbard_U_values.txt
 samba_ilum/src/INPUTS/INCAR_a-scan
 samba_ilum/src/INPUTS/INCAR_bader
 samba_ilum/src/INPUTS/INCAR_bader.SO

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/__main__.py RENAMED Viewed

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
-version = '1.0.0.521'
+version = '1.0.0.523'
 print(" ")
 print("=============================================================")

samba_ilum-1.0.0.523/samba_ilum/src/INPUTS/Hubbard_U_values.txt ADDED Viewed

@@ -0,0 +1,13 @@
+# SAMBA_ilum Copyright (C) 2025 - Closed source
+U_VALORES = {"Cr": 3.5, "Mn": 3.9, "Fe": 5.3, "Co": 3.3, "Ni": 6.2, "Cu": 4.0,
+             "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 = {"Cr": 2, "Mn": 2, "Fe": 2, "Co": 2, "Ni": 2, "Cu": 2,
+                 "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}

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_a-scan RENAMED Viewed

@@ -9,8 +9,7 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # vdW_DF

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_bader RENAMED Viewed

@@ -9,8 +9,7 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # AMIN = 0.01
@@ -19,6 +18,7 @@ IVDW  = replace_vdW
 # # LDIPOL = .TRUE.
 # # IDIPOL = 3
 # # DIPOL
+# MAGNETIC
 # ALGO
 LORBIT = 10
 LAECHG=.TRUE.

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_bader.SO RENAMED Viewed

@@ -8,8 +8,7 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # AMIN = 0.01

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_bands RENAMED Viewed

@@ -11,8 +11,7 @@ ISIF = 2
 IBRION = 2
 ICHARG = 11
 LCHARG = .FALSE.
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # AMIN = 0.01

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_bands.SO RENAMED Viewed

@@ -10,8 +10,7 @@ ISIF = 2
 IBRION = 2
 ICHARG = 11
 LCHARG = .FALSE.
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # AMIN = 0.01

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_dos RENAMED Viewed

@@ -10,8 +10,7 @@ NEDOS = 3001
 NSW = 0
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # AMIN = 0.01
@@ -20,6 +19,7 @@ IVDW  = replace_vdW
 # LDIPOL = .TRUE.
 # IDIPOL = 3
 # DIPOL
+# MAGNETIC
 # ALGO
 LORBIT = 11
 # NCORE

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_dos.SO RENAMED Viewed

@@ -9,8 +9,7 @@ NEDOS = 3001
 NSW = 0
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # AMIN = 0.01

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_relax RENAMED Viewed

@@ -9,8 +9,7 @@ SIGMA = 0.001
 NSW = 201
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # vdW_DF
@@ -21,5 +20,7 @@ IVDW  = replace_vdW
 # IDIPOL = 3
 # DIPOL
 # ALGO
+# LSORBIT = .TRUE.
+# GGA_COMPAT = .FALSE.
 LORBIT = 10
 # NCORE

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_scf RENAMED Viewed

@@ -9,8 +9,7 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # AMIN = 0.01
@@ -19,6 +18,7 @@ IVDW  = replace_vdW
 # LDIPOL = .TRUE.
 # IDIPOL = 3
 # DIPOL
+# MAGNETIC
 # ALGO
 LORBIT = 10
 LVTOT = .TRUE.

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_scf.SO RENAMED Viewed

@@ -8,8 +8,7 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # AMIN = 0.01

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_xy-scan RENAMED Viewed

@@ -9,8 +9,7 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # vdW_DF
@@ -18,5 +17,7 @@ IVDW  = replace_vdW
 # KSPACING
 # KGAMMA
 # ALGO
+# LSORBIT = .TRUE.
+# GGA_COMPAT = .FALSE.
 LORBIT = 10
 # NCORE

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_xyz-scan RENAMED Viewed

@@ -9,8 +9,7 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # vdW_DF
@@ -18,5 +17,7 @@ IVDW  = replace_vdW
 # KSPACING
 # KGAMMA
 # ALGO
+# LSORBIT = .TRUE.
+# GGA_COMPAT = .FALSE.
 LORBIT = 10
 # NCORE

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/INPUTS/INCAR_z-scan RENAMED Viewed

@@ -9,8 +9,7 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-# LREAL = replace_lreal
-LREAL = Auto
+LREAL = replace_lreal
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # vdW_DF
@@ -18,5 +17,7 @@ IVDW  = replace_vdW
 # KSPACING
 # KGAMMA
 # ALGO
+# LSORBIT = .TRUE.
+# GGA_COMPAT = .FALSE.
 LORBIT = 10
 # NCORE

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/hubbard_correction.py RENAMED Viewed

@@ -8,13 +8,9 @@ import os
 with open(dir_poscar_file + '/POSCAR', "r") as file: lines = file.readlines()
 elements  = lines[5].split()
-U_VALORES = {"Cr": 3.5, "Mn": 3.9, "Fe": 5.3, "Co": 3.3, "Ni": 6.2, "Cu": 4.0,
-             "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 = {"Cr": 2, "Mn": 2, "Fe": 2, "Co": 2, "Ni": 2, "Cu": 2,
-                 "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}
+#------------------------------------------------------
+exec(open(dir_inputs + '/Hubbard_U_values.txt').read())
+#------------------------------------------------------
 lmaxmix = 2
 if any(LDAUL_VALORES.get(el, -1) == 2 for el in elements): lmaxmix = 3  # d-orbitals

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/samba_ilum/src/make_files.py RENAMED Viewed

@@ -504,6 +504,9 @@ for i in range(len(files)):
            if (vdWDF != 'none' and vdW == 0):
               shutil.copyfile(dir_inputs + '/vdw_kernel.bindat',  dir_out + '/' + files[i] + '/' + task[j] + '/vdw_kernel.bindat')
            #--------------------------
+           magmom = ''
+           for ijk in range(len(VTemp2)):  magmom += str(int(VTemp2[ijk])) + '*0 '
+           #--------------------------
            if (task[j][-3:] == '.SO'):
               magmom = ''
               for ijk in range(len(VTemp2)):  magmom += str(int(VTemp2[ijk])*3) + '*0 '
@@ -535,10 +538,14 @@ for i in range(len(files)):
            #---------------------------------------------------------------------------------------
            if (vdWDF != 'none' and vdW == 0): content = content.replace('# vdW_DF', replace_vdW_DF)
            #---------------------------------------------------------------------------------------
-           if (task[j][-3:] == '.SO'):
+           if ( (task[j][-3:] == '.SO') or (ispin == 2) ):
               if (magnet_mode == 'MAGMOM=0'):  content = content.replace('# MAGNETIC', 'MAGMOM = ' + magmom)
               if (magnet_mode == 'NUPDOWN=0'): content = content.replace('# MAGNETIC', 'NUPDOWN = 0')
-           #-----------------------------------------------------------------------------------------
+           #---------------
+           if (ispin == 1):
+              if (magnet_mode == 'MAGMOM=0'):  content = content.replace('MAGNETIC', 'MAGMOM = ' + magmom)
+              if (magnet_mode == 'NUPDOWN=0'): content = content.replace('MAGNETIC', 'NUPDOWN = 0')
+           #---------------------------------------------------------------------------------------
            if (type_kpoints == 1):
               if (type_k_dens == 3):
                  content = content.replace('# KSPACING', 'KSPACING = ' + str(k_dens))
@@ -569,6 +576,13 @@ for i in range(len(files)):
            files2 = list_folders(dir_out + '/' + files[i] + '/' + task[j])
            for k in range(len(files2)):
               if (files2[k] != 'Charge_transfer'):
+                 #--------------------------------
+                 poscar = open(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/POSCAR', 'r')
+                 for ijk in range(7):  VTemp3 = poscar.readline().split()
+                 poscar.close()
+                 #-------------
+                 magmom = ''
+                 for ijk in range(len(VTemp3)):  magmom += str(int(VTemp3[ijk])) + '*0 '
                  #--------------------------------
                  if (task[j][-3:] == '.SO'):
                     poscar = open(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/POSCAR', 'r')
@@ -615,9 +629,13 @@ for i in range(len(files)):
                  #---------------------------------------------------------------------------------------
                  if (vdWDF != 'none' and vdW == 0): content = content.replace('# vdW_DF', replace_vdW_DF)
                  #---------------------------------------------------------------------------------------
-                 if (task[j][-3:] == '.SO'):
+                 if ( (task[j][-3:] == '.SO') or (ispin == 2) ):
                     if (magnet_mode == 'MAGMOM=0'):  content = content.replace('# MAGNETIC', 'MAGMOM = ' + magmom)
                     if (magnet_mode == 'NUPDOWN=0'): content = content.replace('# MAGNETIC', 'NUPDOWN = 0')
+                 #---------------
+                 if (ispin == 1):
+                    if (magnet_mode == 'MAGMOM=0'):  content = content.replace('MAGNETIC', 'MAGMOM = ' + magmom)
+                    if (magnet_mode == 'NUPDOWN=0'): content = content.replace('MAGNETIC', 'NUPDOWN = 0')
                  #---------------------------------------------------------
                  if (type_kpoints == 1):
                     if (type_k_dens == 3):

{samba_ilum-1.0.0.521 → samba_ilum-1.0.0.523}/setup.py RENAMED Viewed

@@ -6,7 +6,7 @@ import json
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.521",
+    version = "1.0.0.523",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",