OpenMX能带数据处理

# -*- coding: UTF-8 -*-

import numpy as np
import pylab as pl
import math
def readabc():


    nKpts=0
    eigfile = 'abc.Band'
    fIn = open(eigfile, 'r')
    lines = fIn.readlines()
    Nkpath = 8     #这里填写k点路径上一行的行号
    for i in range(3,Nkpath):
        tmp = lines[i].rstrip().split()
        nKpts = nKpts+int(tmp[0])
    print(nKpts)

    tmp = lines[0].rstrip().split()
    nBands = int(tmp[0])
    print(nBands)

    tmp = lines[0].rstrip().split()
    E_Fermi=float(tmp[2])
    print(E_Fermi)

    data = np.zeros((nKpts, nBands*2+4), dtype=np.float64)
    for i in range(0,nKpts):
        tmp = lines[Nkpath+1+i*4].rstrip().split()    #自旋向上
        tmp1 = lines[Nkpath+3+i*4].rstrip().split()    #自旋向下
        tmp2 = lines[Nkpath+i*4].rstrip().split()      #存储k点路径
        data[i][0]=float(i)
        for k in range(1,4):
            data[i][k]=tmp2[k]      
        for j in range(0,nBands):
            # data[i][j+4]=(float(tmp[j])-E_Fermi)*27.211
            # data[i][j+nBands+4]=(float(tmp1[j])-E_Fermi)*27.211
            # data[i][j+4]=(float(tmp[j])-E_Fermi)
            # data[i][j+nBands+4]=(float(tmp1[j])-E_Fermi)
            data[i][j+4]=float(tmp[j])
            data[i][j+nBands+4]=float(tmp1[j])

    file = open("./"+"abc"+".dat",'w')
    file.write(str("iK"))
    file.write(' ')
    file.write(str("Kx"))
    file.write(' ')
    file.write(str("Ky"))
    file.write(' ')
    file.write(str("Kz"))
    file.write(' ')
    for i in range(1,nBands+1):
        file.write(str("Band")+str(i))
        file.write(' ')
    for i in range(1,nBands+1):
        file.write(str("Band")+str(i))
        file.write(' ')
    file.write("\n")
    for i in range(0,nKpts):
        for j in range(0,nBands*2+1):
            file.write(str(data[i,j]))
            file.write(' ')
        file.write("\n")
    file.close()

    s=-0.1597417
    for i in range(0,nKpts):
        for j in range(0,nBands*2+4):
            if math.fabs(data[i][j]-s)<0.000001:
                print(i,j-4+1)   #因为band是从1开始的，所以要加1

readabc()