import numpy as np
import math
import os
[docs]
def k_mesh(h,k,l,kx,ky,kz):
kk=[]
# print(len(h),len(k),len(l))
leng=len(h)*len(k)*len(l)
for i in range(len(h)):
for j in range(len(k)):
for m in range(len(l)):
#kk.append(np.dot(h[i],kx)+np.dot(k[j],ky)+np.dot(l[m],kz))
kk.append([h[i],k[j],l[m],round(1.0/(leng),6)])
#print 'here'
return(kk)
[docs]
def k_path(K, leng, kx, ky, kz):
KK=np.zeros((sum(leng)-2,3),dtype=float)
kk=[]
t=0
for i in range(len(leng)):
k1=np.linspace(K[i][0],K[i+1][0],leng[i],endpoint=True)
k2=np.linspace(K[i][1],K[i+1][1],leng[i],endpoint=True)
k3=np.linspace(K[i][2],K[i+1][2],leng[i],endpoint=True)
for j in range(leng[i]-1):
KK[t,0]=k1[j]
KK[t,1]=k2[j]
KK[t,2]=k3[j]
#kk.append(np.dot(KK[t,0],kx)+np.dot(KK[t,1],ky)+np.dot(KK[t,2],kz))
kk.append([round(KK[t,0],3),round(KK[t,1],3),round(KK[t,2],3),round(1.0/sum(leng),3)])
t=t+1
# print kk
return(kk)
if __name__ =='__main__':
# K=[[0,0.0,0],[0,0.5,0],[0.66,0.33,0.00],[0,0,0]]
K=[[0.5,0.0,0.5],[0,0,0],[0.5,0.25,0.75],[0,0,0]]
leng=[101,101,101]
K=k_path(K,leng, kx, ky, kz)
np.savetxt('k_path.txt',K,fmt='%1.3f')
mesh=6
h=np.linspace(0.0,1,mesh,endpoint=False)
k=np.linspace(0.0,1,mesh,endpoint=False)
l=np.linspace(0.0,1,1)
k=k_mesh(h,k,l,kx,ky,kz)
np.savetxt('k_mesh.txt',k,fmt='%1.3f')
