PythTB 1.7.2

1 August 2017

- Added support for deleting orbitals

- Display function now prints hopping distances

PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 1.1
 Name: pythtb
-Version: 1.7.1
+Version: 1.7.2
 Summary: Simple solver for tight binding models for use in condensed matter physics and materials science.
 Home-page: http://www.physics.rutgers.edu/pythtb
 Author: Sinisa Coh and David Vanderbilt

examples/0dim.py

@@ -8,7 +8,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define lattice vectors
 lat=[[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0]]

examples/3site_cycle.py

@@ -9,7 +9,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define lattice vectors
 lat=[[1.0]]
@@ -101,6 +101,7 @@
 ax_band.set_title("Band structure")
 ax_band.set_xlabel("Path in k-vector")
 ax_band.set_ylabel("Band energies")
+ax_band.set_xlim(0.0,1.0)
 fig_band.tight_layout()
 fig_band.savefig("3site_band.pdf")
 # finish plot for Wannier center

examples/3site_cycle_fin.py

@@ -9,7 +9,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define function to construct model
 def set_model(t,delta,lmbd):

examples/buckled_layer.py

@@ -9,7 +9,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # real space is 3D
 # define lattice vectors
@@ -74,7 +74,7 @@
 ax.set_ylabel("Band energy")
 
 # specify horizontal axis details
-ax.set_xlim([0,k_node[-1]])
+ax.set_xlim(k_node[0],k_node[-1])
 # put tickmarks and labels at node positions
 ax.set_xticks(k_node)
 ax.set_xticklabels(label)

examples/checkerboard.py

@@ -8,7 +8,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define lattice vectors
 lat=[[1.0,0.0],[0.0,1.0]]
@@ -55,7 +55,7 @@
 fig, ax = plt.subplots()
 
 # specify horizontal axis details
-ax.set_xlim([0,k_node[-1]])
+ax.set_xlim(k_node[0],k_node[-1])
 ax.set_xticks(k_node)
 ax.set_xticklabels(label)
 for n in range(len(k_node)):

examples/cone.py

@@ -9,7 +9,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define lattice vectors
 lat=[[1.0,0.0],[0.5,np.sqrt(3.0)/2.0]]

examples/graphene.py

@@ -8,7 +8,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define lattice vectors
 lat=[[1.0,0.0],[0.5,np.sqrt(3.0)/2.0]]
@@ -64,7 +64,7 @@
 fig, ax = plt.subplots()
 # specify horizontal axis details
 # set range of horizontal axis
-ax.set_xlim([0,k_node[-1]])
+ax.set_xlim(k_node[0],k_node[-1])
 # put tickmarks and labels at node positions
 ax.set_xticks(k_node)
 ax.set_xticklabels(label)

examples/haldane.py

@@ -8,7 +8,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define lattice vectors
 lat=[[1.0,0.0],[0.5,np.sqrt(3.0)/2.0]]
@@ -66,7 +66,7 @@
 fig, ax = plt.subplots()
 # specify horizontal axis details
 # set range of horizontal axis
-ax.set_xlim([0,k_node[-1]])
+ax.set_xlim(k_node[0],k_node[-1])
 # put tickmarks and labels at node positions
 ax.set_xticks(k_node)
 ax.set_xticklabels(label)

examples/haldane_bp.py

@@ -9,7 +9,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define lattice vectors
 lat=[[1.0,0.0],[0.5,np.sqrt(3.0)/2.0]]
@@ -75,6 +75,7 @@
 ax.set_title("Berry phase for lower (red), top (green), both bands (blue)")
 ax.set_xlabel(r"$k_y$")
 ax.set_ylabel(r"Berry phase along $k_x$")
+ax.set_xlim(0.,1.)
 ax.set_ylim(-7.,7.)
 ax.yaxis.set_ticks([-2.*np.pi,-np.pi,0.,np.pi,2.*np.pi])
 ax.set_yticklabels((r'$-2\pi$',r'$-\pi$',r'$0$',r'$\pi$', r'$2\pi$'))

examples/haldane_fin.py

@@ -9,7 +9,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define lattice vectors
 lat=[[1.0,0.0],[0.5,np.sqrt(3.0)/2.0]]

examples/haldane_hwf.py

@@ -12,7 +12,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # set model parameters
 delta=-0.2
@@ -128,7 +128,7 @@
 
 # label both axes
 for ax in [ax1,ax2]:
-  ax.set_xlim([0.,k_node[-1]])
+  ax.set_xlim(k_node[0],k_node[-1])
   ax.set_xticks(k_node)
   ax.set_xticklabels(k_label)
 

examples/kane_mele.py

@@ -9,7 +9,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 def get_kane_mele(topological):
   "Return a Kane-Mele model in the normal or topological phase."
@@ -93,6 +93,7 @@ def get_kane_mele(topological):
   ax1.set_title("Kane-Mele: "+top_index+" phase")
   ax1.set_xticks(k_node)
   ax1.set_xticklabels(label)
+  ax1.set_xlim(k_node[0],k_node[-1])
   for n in range(len(k_node)):
     ax1.axvline(x=k_node[n],linewidth=0.5, color='k')
   ax1.set_xlabel("k-space")
@@ -127,6 +128,7 @@ def get_kane_mele(topological):
   ax2.set_ylabel('Wannier center along x')
   ax2.set_xlabel(r'$k_y$')
   ax2.set_xticks([0.0,0.5,1.0])
+  ax2.set_xlim(0.0,1.0)
   ax2.set_xticklabels([r"$0$",r"$\pi$", r"$2\pi$"])
   ax2.axvline(x=.5,linewidth=0.5, color='k')
   ax2.set_title("1D Wannier centers: "+top_index+" phase")

examples/simple.py

@@ -6,7 +6,7 @@
 # by Sinisa Coh and David Vanderbilt (see gpl-pythtb.txt)
 
 from pythtb import * # import TB model class
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # specify model
 lat=[[1.0]]
@@ -29,6 +29,7 @@
 ax.set_ylabel("Band energy")
 ax.set_xticks(k_node)
 ax.set_xticklabels(k_label)
+ax.set_xlim(k_node[0],k_node[-1])
 for n in range(len(k_node)):
   ax.axvline(x=k_node[n], linewidth=0.5, color='k')
 fig.tight_layout()

examples/supercell.py

@@ -9,7 +9,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define lattice vectors
 lat=[[1.0,0.0],[0.5,np.sqrt(3.0)/2.0]]

examples/trestle.py

@@ -8,7 +8,7 @@
 from __future__ import print_function
 from pythtb import * # import TB model class
 import numpy as np
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # define lattice vectors
 lat=[[2.0,0.0],[0.0,1.0]]
@@ -52,7 +52,7 @@
 # First make a figure object
 fig, ax = plt.subplots()
 # specify horizontal axis details
-ax.set_xlim([0,k_node[2]])
+ax.set_xlim(k_node[0],k_node[-1])
 ax.set_xticks(k_node)
 ax.set_xticklabels(k_label)
 ax.axvline(x=k_node[1],linewidth=0.5, color='k')

examples/w90.py

@@ -5,7 +5,7 @@
 
 from __future__ import print_function
 from pythtb import * # import TB model class
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # read output from Wannier90 that should be in folder named "example_a"
 # see instructions above for how to obtain the example output from Wannier90

examples/w90_quick.py

@@ -4,7 +4,7 @@
 # by Sinisa Coh and David Vanderbilt (see gpl-pythtb.txt)
 
 from pythtb import * # import TB model class
-import pylab as plt
+import matplotlib.pyplot as plt
 
 # read output from Wannier90 that should be in folder named "example_a"
 #   see instructions above for how to obtain the example output from