bandu 1.1.0__py3-none-any.whl → 1.1.1__py3-none-any.whl

{bandu-1.1.0.dist-info → bandu-1.1.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: bandu
-Version: 1.1.0
+Version: 1.1.1
 Summary: The BandU program constructs a rank ordered series of crystal orbitals using principal component analysis. These principal orbital components can then be projected on the Fermi surface and visualized
 Author-email: Patrick Cross <pcross@wisc.edu>
 Project-URL: Homepage, https://github.com/pcross0405/BandU
@@ -31,6 +31,8 @@ BandU projections, if provided with the necessary k-point and eigenvalue data.</
 -------------------------------------------------------------------------------------------------------  
 <h1><p align="center">INSTALLATION INSTRUCTIONS</p></h1>
 
+<h2><p align="center">THROUGH GITHUB</p></h2>
+
 1) Inside that directory type on the command line  
    "git clone https://github.com/pcross0405/BandU.git"
 
@@ -46,6 +48,10 @@ BandU projections, if provided with the necessary k-point and eigenvalue data.</
 
 6) On the command line type  
    "pip install dist/*.whl" 
+
+<h2><p align="center">THROUGH PIP</p></h2>
+
+pip install bandu
    
 -------------------------------------------------------------------------------------------------------  
 <h1><p align="center">DEPENDENCIES</p></h1>
@@ -93,9 +99,19 @@ xsf_path = f'path\to\XSF\file\{root_name}_bandu_{xsf_number}'
 bandu_name = f'{root_name}_bandu'
 
 def main(
-        Band_U:bool, Iso_Surf:bool, Load_Surf:bool
+        principal_orbital_components:bool, 
+        fermi_surface:bool, 
+        fermi_surface_projection:bool,
+        load_fermi_surface:bool
 )->None:
-    if Band_U: # create BandU principal orbital components
+    # this option will generate the principal orbital components 1 through 10
+    # to generate more or less, adjust the range of the "nums" keyword in the ToXSF() function
+    # the energy sampled can be set, relative to the Fermi energy, by changing the the "energy_level" global variable
+    # states are included in the analysis if they are within +/- 1/2*width of the set energy_level 
+    # to get fewer or more states, decrease or increase, respectively, the "width" global variable
+    # by default, the prinicipal orbital components are generated from an irreducible wedge of the Brillouin Zone
+    # to generate from the full BZ, change the "sym" attribute in the BandU class from "False" to "True"
+    if principal_orbital_components:
         wfk_gen = AbinitWFK(wfk_path).ReadWFK(
             energy_level = energy_level,
             width=width
@@ -104,13 +120,39 @@ def main(
             wfks = wfk_gen,
             energy_level = energy_level,
             width = width,
-            sym = True
+            sym = False
          )
         wfk.ToXSF(
             xsf_name = bandu_name,
             nums = [1,10]
          )
-    elif Iso_Surf: # construct energy isosurfaces and plot them
+    # this option will only generate an energy isosurface and will not project principal component overlap onto the surface
+    # the "energy_level" global variable is the energy at which the isosurface will be be generated, relative to the Fermi energy
+    # so energy_level = 0.0 will generate the Fermi surface
+    # the "width" global variable determines how many states are included in the generation of the isosurface
+    # a small width (~10 meV or ~0.5 mHa) is best here as larger widths may introduce bands that do not cross the Fermi energy
+    # the color of the surface can be changed to any string compatible with the matplotlib colors 
+    # see named colors here: https://matplotlib.org/stable/gallery/color/named_colors.html
+    # the Plot function has many other keywords to customize the visuals to the users liking, see the docstring for more
+    elif fermi_surface: 
+        contours = Isosurface(
+            wfk_name = wfk_path,
+            energy_level = energy_level,
+            width = width
+        )
+        contours.Contour() # make contours
+        plot = Plotter(
+            isosurface = contours,
+            save_file=f'{root_name}_bandu_{xsf_number}_fermi_surf.pkl'
+         ) # create plotter object
+        plot.Plot(
+            color = 'silver',
+        ) # plot contours
+    # this option will generate an energy isosurface as well as project the overlap of a principal orbital component onto the surface
+    # everything remains the same as the previous option, except now the principal orbtial component XSF file is needed 
+    # also the color of the surface is done with the Colors module by default
+    # other colors can be made with the Colors module, also any matplotlib colormap works
+    elif fermi_surface_projection: 
         contours = Isosurface(
             wfk_name = wfk_path,
             energy_level = energy_level,
@@ -129,14 +171,22 @@ def main(
             surface_vals = overlap_vals,
             colormap = Colors().blues,
         ) # plot contours
-    elif Load_Surf:
+    # this option will load a previously generated and saved fermi surface file
+    # update the "save_path" keyword to match the path and name of your save file
+    elif load_fermi_surface:
         Plotter().Load(
             save_path='{root_name}_bandu_{xsf_number}_fermi_surf.pkl',
         )
+# to run any of the options above, make sure to set that option to "True"
+# also be sure that the other options (or at least all options that come before) are set to "False"
+# the main function will only run which ever option is the first found to be "True" in top to bottom order
+# in other words, the priority follows as most to least in the order:
+# principal_orbital_components -> fermi_surface -> fermi_surface_projection -> load_fermi_surface
 if __name__ == '__main__':
     main(
-        Band_U = False,
-        Iso_Surf = False,
-        Load_Surf = False,
+        principal_orbital_components=True, 
+        fermi_surface=True, 
+        fermi_surface_projection=True,
+        load_fermi_surface=True
     )
 <pre>

{bandu-1.1.0.dist-info → bandu-1.1.1.dist-info}/RECORD

@@ -7,8 +7,8 @@ bandu/plotter.py,sha256=wSIA1TpwhioPUHpBe4_gc14e8K98fv3q0LwwD5NLboo,27725
 bandu/translate.py,sha256=YGTkwne4bdrw649OjRKBio7IBsCNVoa__rjkFZK6uRI,2217
 bandu/wfk_class.py,sha256=zsgC17OcWTLan4riaGW2ObBvFHICmZqbizClJV8hsmI,26158
 bandu/xsf_reader.py,sha256=gfv7LsTofWw4PrcOeqltOREJD6RLDq8CeFSsnlfohEw,4778
-bandu-1.1.0.dist-info/licenses/LICENSE,sha256=jk_B-WYDiyH9RtxC45pO6JUtBxmfX5i240dVzv1okCg,1088
-bandu-1.1.0.dist-info/METADATA,sha256=RiyKZil80B49SCmAxMNyzdn93TOOZWV9o_XCBRru3QM,5611
-bandu-1.1.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-bandu-1.1.0.dist-info/top_level.txt,sha256=AxbMFU3BRdjCr75K9gAdblwlBMQ3qr9-AaCC-IS8OWs,6
-bandu-1.1.0.dist-info/RECORD,,
+bandu-1.1.1.dist-info/licenses/LICENSE,sha256=jk_B-WYDiyH9RtxC45pO6JUtBxmfX5i240dVzv1okCg,1088
+bandu-1.1.1.dist-info/METADATA,sha256=hLKKV7kP7l0lo6CKnUvHxHXH1_MozcRGG7ck98O1NDw,8945
+bandu-1.1.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+bandu-1.1.1.dist-info/top_level.txt,sha256=AxbMFU3BRdjCr75K9gAdblwlBMQ3qr9-AaCC-IS8OWs,6
+bandu-1.1.1.dist-info/RECORD,,