vasprocar 1.1.19.157__tar.gz → 1.1.19.158__tar.gz

{vasprocar-1.1.19.157/vasprocar.egg-info → vasprocar-1.1.19.158}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.157
+Version: 1.1.19.158
 Summary: VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.
 Home-page: https://doi.org/10.5281/zenodo.6343960
 Download-URL: https://doi.org/10.5281/zenodo.6343960

{vasprocar-1.1.19.157 → vasprocar-1.1.19.158}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.157",
+    version = "1.1.19.158",
     entry_points={'console_scripts': ['vasprocar = vasprocar:main']},
     description = "VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.",
     author = "Augusto de Lelis Araujo and Renan da Paixao Maciel", 

{vasprocar-1.1.19.157 → vasprocar-1.1.19.158}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.157'
+version = '1.1.19.158'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.157 → vasprocar-1.1.19.158}/vasprocar/src/inputs/input.vasprocar.dos

@@ -28,7 +28,7 @@ esc_fermi = 1
 # [0] NOT                                                       
 # [1] YES                                                       
 ################################################################
-esc_range_E = 0
+esc_range_E = 1
 
 if (esc_range_E == 1):
    ################################################################ 

{vasprocar-1.1.19.157 → vasprocar-1.1.19.158}/vasprocar/src/plot/plot_dos_pdos_ldos.py

@@ -84,7 +84,7 @@ linew = 0.5
 if (esc == 0): label_add = ''
 if (esc == 1): label_add = 'l-'
 
-energia = dos[:,0] + dE_fermi 
+energia = dos[:,0] + dE_fermi
 
 for l in range (1,(loop+1)):     # Loop for analysis of projections
 
@@ -104,8 +104,16 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
        pdos_S  = dos[:,3]; lpdos_S = dos[:,4]
        pdos_P  = dos[:,5]; lpdos_P = dos[:,6]
        pdos_D  = dos[:,7]; lpdos_D = dos[:,8]
-       pdos_F  = dos[:,9]; lpdos_F = dos[:,10]
+       pdos_F  = dos[:,9]; lpdos_F = dos[:,10]     
        #--------------------------------------
+       temp_DOS = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS.append(dos_tot[l])
+       dos_min = min(temp_DOS)
+       dos_max = max(temp_DOS)
+       #----------------------
+
        ax.plot(dos_tot, energia, color = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = 'DOS')
        ax.fill(dos_tot, energia, color = cRGB[c_DOS], alpha = transp)
        if (esc == 1):
@@ -143,6 +151,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
        pdos_Py = dos[:,12]
        pdos_Pz = dos[:,13]
        #------------------
+       temp_DOS = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS.append(pdos_P[l])
+       dos_min = min(temp_DOS)
+       dos_max = max(temp_DOS)
+       #----------------------
+
        ax.plot(pdos_P, energia, color  = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = 'P')
        ax.fill(pdos_P, energia, color  = cRGB[c_DOS], alpha = transp)
        if (esc == 1):
@@ -169,6 +185,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
        pdos_Dxz = dos[:,17]
        pdos_Dx2 = dos[:,18]        
        #-------------------
+       temp_DOS = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS.append(pdos_D[l])
+       dos_min = min(temp_DOS)
+       dos_max = max(temp_DOS)
+       #----------------------
+
        ax.plot(pdos_D, energia, color   = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = 'D')
        ax.fill(pdos_D, energia, color   = cRGB[c_DOS], alpha = transp)
        if (esc == 1):
@@ -200,6 +224,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
        pdos_Fzx2 = dos[:,24]
        pdos_Fxx2 = dos[:,25]  
        #--------------------
+       temp_DOS = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS.append(pdos_F[l])
+       dos_min = min(temp_DOS)
+       dos_max = max(temp_DOS)
+       #----------------------
+
        ax.plot(pdos_F, energia, color   = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = 'F')
        ax.fill(pdos_F, energia, color   = cRGB[c_DOS], alpha = transp)
        if (esc == 1):

{vasprocar-1.1.19.157 → vasprocar-1.1.19.158}/vasprocar/src/plot/plot_dos_pdos_ldos_[polarizado].py

@@ -118,8 +118,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
           pdos_u_D = dos_up[:,8];   pdos_d_D = dos_down[:,8]              
           pdos_u_F = dos_up[:,10];  pdos_d_F = dos_down[:,10] 
        #-------------------------
-       dos_max   = max(dos_u_tot)
-       dos_min = min(dos_d_tot)
+       temp_DOS_u = []
+       temp_DOS_d = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS_u.append(dos_u_tot[l])
+              temp_DOS_d.append(dos_d_tot[l])
+       dos_min = min(temp_DOS_d)
+       dos_max = max(temp_DOS_u)
        #=============================================================================================================
        ax.plot(dos_u_tot, energia, color = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = 'DOS')
        ax.fill(dos_u_tot, energia, color = cRGB[c_DOS], alpha = transp)
@@ -167,8 +173,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
        pdos_u_Py = dos_up[:,12];  pdos_d_Py = dos_down[:,12]
        pdos_u_Pz = dos_up[:,13];  pdos_d_Pz = dos_down[:,13]
        #----------------------------------------------------
-       dos_max   = max(dos_u_tot)
-       dos_min = min(dos_d_tot)         
+       temp_DOS_u = []
+       temp_DOS_d = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS_u.append(pdos_u_P[l])
+              temp_DOS_d.append(pdos_d_P[l])
+       dos_min = min(temp_DOS_d)
+       dos_max = max(temp_DOS_u)     
        #===============================================================================================================
        ax.plot(pdos_u_P, energia, color  = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = 'P')
        ax.fill(pdos_u_P, energia, color  = cRGB[c_DOS], alpha = transp)
@@ -212,8 +224,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
        pdos_u_Dxz = dos_up[:,17];  pdos_d_Dxz = dos_down[:,17]
        pdos_u_Dx2 = dos_up[:,18];  pdos_d_Dx2 = dos_down[:,18]
        #------------------------------------------------------
-       dos_max   = max(dos_u_tot)
-       dos_min = min(dos_d_tot)
+       temp_DOS_u = []
+       temp_DOS_d = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS_u.append(pdos_u_D[l])
+              temp_DOS_d.append(pdos_d_D[l])
+       dos_min = min(temp_DOS_d)
+       dos_max = max(temp_DOS_u) 
        #===============================================================================================================
        ax.plot(pdos_u_D, energia, color   = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = 'D')
        ax.fill(pdos_u_D, energia, color   = cRGB[c_DOS], alpha = transp)
@@ -267,8 +285,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
        pdos_u_Fzx2 = dos_up[:,24];  pdos_d_Fzx2 = dos_down[:,24]
        pdos_u_Fxx2 = dos_up[:,25];  pdos_d_Fxx22 = dos_down[:,25]
        #---------------------------------------------------------
-       dos_max   = max(dos_u_tot)
-       dos_min = min(dos_d_tot)
+       temp_DOS_u = []
+       temp_DOS_d = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS_u.append(pdos_u_F[l])
+              temp_DOS_d.append(pdos_d_F[l])
+       dos_min = min(temp_DOS_d)
+       dos_max = max(temp_DOS_u) 
        #==========================================================================================================================
        ax.plot(pdos_u_F, energia, color   = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = 'F')
        ax.fill(pdos_u_F, energia, color   = cRGB[c_DOS], alpha = transp)
@@ -324,7 +348,7 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
     #====================================================================================================================
 
     plt.xlim((dos_min, dos_max))
-    plt.ylim((E_min + dE_fermi, E_max + dE_fermi))
+    plt.ylim((E_min, E_max))
 
     plt.xlabel("Density of States")
            
@@ -386,8 +410,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
           pdos_D   = dos_up[:,8]  + dos_down[:,8]
           pdos_F   = dos_up[:,10] + dos_down[:,10]
        #-------------------------
-       dos_max   = max(dos_tot)
-       dos_min = min(dos_tot)
+       temp_DOS_u = []
+       temp_DOS_d = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS_u.append(dos_tot[l])
+              temp_DOS_d.append(dos_tot[l])
+       dos_min = min(temp_DOS_d)
+       dos_max = max(temp_DOS_u)
        #-------------------------------------------------------------------------------------------------------------------------
        ax.plot(dos_tot, energia, color = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = c_label + 'DOS')
        ax.fill(dos_tot, energia, color = cRGB[c_DOS], alpha = transp)
@@ -416,8 +446,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
        pdos_Py = dos_up[:,12] + dos_down[:,12]
        pdos_Pz = dos_up[:,13] + dos_down[:,13]
        #-----------------------       
-       dos_max   = max(pdos_P)
-       dos_min = min(pdos_P)  
+       temp_DOS_u = []
+       temp_DOS_d = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS_u.append(pdos_P[l])
+              temp_DOS_d.append(pdos_P[l])
+       dos_min = min(temp_DOS_d)
+       dos_max = max(temp_DOS_u)
        #-------------------------------------------------------------------------------------------------------------------------
        ax.plot(pdos_P, energia, color  = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = c_label + 'P')
        ax.fill(pdos_P, energia, color  = cRGB[c_DOS], alpha = transp)
@@ -445,8 +481,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
        pdos_Dxz = dos_up[:,17] + dos_down[:,17]
        pdos_Dx2 = dos_up[:,18] + dos_down[:,18]
        #-----------------------       
-       dos_max   = max(pdos_D)
-       dos_min = min(pdos_D)
+       temp_DOS_u = []
+       temp_DOS_d = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS_u.append(pdos_D[l])
+              temp_DOS_d.append(pdos_D[l])
+       dos_min = min(temp_DOS_d)
+       dos_max = max(temp_DOS_u)
        #-------------------------------------------------------------------------------------------------------------------------
        ax.plot(pdos_D, energia, color   = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = c_label + 'D')
        ax.fill(pdos_D, energia, color   = cRGB[c_DOS], alpha = transp)
@@ -480,8 +522,14 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
        pdos_Fzx2 = dos_up[:,24] + dos_down[:,24]
        pdos_Fxx2 = dos_up[:,25] + dos_down[:,25]
        #-----------------------       
-       dos_max   = max(pdos_F)
-       dos_min = min(pdos_F)
+       temp_DOS_u = []
+       temp_DOS_d = []
+       for l in range(len(energia)):
+           if ((energia[l] >= E_min) and (energia[l] <= E_max)):
+              temp_DOS_u.append(pdos_F[l])
+              temp_DOS_d.append(pdos_F[l])
+       dos_min = min(temp_DOS_d)
+       dos_max = max(temp_DOS_u)
        #-------------------------------------------------------------------------------------------------------------------------
        ax.plot(pdos_F, energia, color   = cRGB[c_DOS], linestyle = '-', linewidth = linew, label = c_label + 'F')
        ax.fill(pdos_F, energia, color   = cRGB[c_DOS], alpha = transp)
@@ -513,7 +561,7 @@ for l in range (1,(loop+1)):     # Loop for analysis of projections
     #====================================================================================================================
 
     plt.xlim((dos_min, dos_max))
-    plt.ylim((E_min + dE_fermi, E_max + dE_fermi))
+    plt.ylim((E_min, E_max))
 
     plt.xlabel("Magnetization (DOS_Up - DOS_Down)")
            

{vasprocar-1.1.19.157 → vasprocar-1.1.19.158/vasprocar.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.157
+Version: 1.1.19.158
 Summary: VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.
 Home-page: https://doi.org/10.5281/zenodo.6343960
 Download-URL: https://doi.org/10.5281/zenodo.6343960