updated

Author: AnthonyLim23

muon/muesr/school/CoF2/run_example.py

@@ -6,7 +6,7 @@
 from muesr.core import Sample
 from muesr.engines.clfc import find_largest_sphere
 from muesr.i_o import load_cif 
-from muesr.utilities import mago_add, show_structure
+from muesr.utilities import mago_add, show_structure
 import matplotlib.pyplot as P
 
 
@@ -30,44 +30,44 @@ def add_muon_points(smp):
 
 #magnetic moment from ( DOI:10.1103/PhysRevB.87.121108) and (DOI:https://doi.org/10.1103/PhysRevB.30.186) and https://doi.org/10.1103/PhysRevB.69.014417\n",
 cof.new_mm()
-cof.mm.k=np.array([0.0,0.0,1.0])
-# according to CoF2.cif (setting with a,b equal, c shorter, type cif to check)
-# H-M P4_2/mnm group 136, six atoms in the cell, in this order
-# Co at 0.00000 0.00000 0.00000 (2b site)  
-# the symmetry replica is generated at 0.5000 0.5000 0.5000
-# http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-normsets?&norgens=&gnum=136 
-# F at 0.30600 0.30600 0.00000  (4f site)
+cof.mm.k=np.array([0.0,0.0,1.0])
+# according to CoF2.cif (setting with a,b equal, c shorter, type cif to check)
+# H-M P4_2/mnm group 136, six atoms in the cell, in this order
+# Co at 0.00000 0.00000 0.00000 (2b site)  
+# the symmetry replica is generated at 0.5000 0.5000 0.5000
+# http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-normsets?&norgens=&gnum=136 
+# F at 0.30600 0.30600 0.00000  (4f site)
 # the symmetry replicas are generated at 1--x 1-x 0, 0.5+x 0.5-x, 0.5, 0.5-x,0.5+x, 0.5
 cof.mm.fc= np.array([[0.0+0.j, 0.0+0.j, 2.6+0.j],[0.0+0.j, 0.0+0.j, -2.6+0.j], 
                               [0.0+0.j, 0.0+0.j, 0.0+0.j],[0.0+0.j, 0.0+0.j,  0.0+0.j],
                               [0.0+0.j, 0.0+0.j, 0.0+0.j],[0.0+0.j, 0.0+0.j,  0.0+0.j] ])
 
-#show_structure(cof,visualizationTool='V')  # show_structure(cof,supercell=[1,1,2],visualizationTool='V')
+show_structure(cof,visualizationTool='V')  # show_structure(cof,supercell=[1,1,2],visualizationTool='V')
 n=18
-
-radius=find_largest_sphere(cof,[n,n,n]) 
-B_dip = np.linalg.norm(locfield(cof, 's', [n,n,n] ,radius)[0].D,axis=0)
-print('R = {:.1f}, B_dip = {:.4f} T'.format(radius,B_dip))
-npoints = 11
-n = np.logspace(0.53,2,npoints,dtype=int)
-k = -1
-B_dip = np.zeros(npoints)
-R = np.zeros(npoints)
-for m in n:
-     k += 1
-     radius=find_largest_sphere(cof,[m,m,m])
-     r=locfield(cof, 's', [m, m, m] ,radius) #
-     R[k] = radius
-     B_dip[k] =np.linalg.norm(r[0].D,axis=0)
-fig,ax = P.subplots()
-ax.plot(R,B_dip,'bo',label='sum')
-ax.plot(R,R-R+0.265,'b--',label='exp')
-ax1 = ax.twinx()
-ax.set_xlabel('R')
-ax.set_ylabel(r'$B_d$  [T]')
-ax1.plot(R,n,'rd')
-ax1.set_ylabel('m (sites per cube edge)')
-ax.legend(loc=9)
-P.show()
+
+radius=find_largest_sphere(cof,[n,n,n]) 
+B_dip = np.linalg.norm(locfield(cof, 's', [n,n,n] ,radius)[0].D,axis=0)
+print('R = {:.1f}, B_dip = {:.4f} T'.format(radius,B_dip))
+npoints = 11
+n = np.logspace(0.53,2,npoints,dtype=int)
+k = -1
+B_dip = np.zeros(npoints)
+R = np.zeros(npoints)
+for m in n:
+     k += 1
+     radius=find_largest_sphere(cof,[m,m,m])
+     r=locfield(cof, 's', [m, m, m] ,radius) #
+     R[k] = radius
+     B_dip[k] =np.linalg.norm(r[0].D,axis=0)
+fig,ax = P.subplots()
+ax.plot(R,B_dip,'bo',label='sum')
+ax.plot(R,R-R+0.265,'b--',label='exp')
+ax1 = ax.twinx()
+ax.set_xlabel('R')
+ax.set_ylabel(r'$B_d$  [T]')
+ax1.plot(R,n,'rd')
+ax1.set_ylabel('m (sites per cube edge)')
+ax.legend(loc=9)
+P.show()
 #Experimental results at site 1, Octahedral site is 2650 Gauss from (DOI:https://doi.org/10.1103/PhysRevB.30.186)