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Sep 19th, 2018
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  1. class GSData:
  2.  
  3.  
  4. def __init__(self, sysname, directory=os.cwd):
  5.  
  6. file_k = os.path.join(directory, "%s_k.data" % sysname)
  7. file_eigen = os.path.join(directory, "%s_eigen.data" % sysname)
  8.  
  9. data_k = np.loadtxt(file_k, usecols=[1, 2, 3, 4], dtype=float)
  10. data_eigen = np.loadtxt(file_eigen, usecols=[2, 3], dtype=float)
  11.  
  12. homo = np.amax(data_eigen[data_eigen[:, 1] > 1, 0])
  13. lumo = np.amin(data_eigen[data_eigen[:, 1] < 1, 0])
  14.  
  15. self.dierctory = directory
  16. self.sysname = sysname
  17. self.k = data_k
  18. self.eigen = data_eigen.reshape([len(data_k), -1, 2])
  19. self.homo = homo
  20. self.lumo = lumo
  21. self.fermi = (homo + lumo) * 0.5
  22.  
  23.  
  24.  
  25. def __repr__(self):
  26. return '<SALMON Eigen {SYSNAME} on {DIRECTORY}>'.format(
  27. SYSNAME = self.sysname, DIRECTORY = seld.directory,
  28. )
  29.  
  30. def calc_dos()
  31.  
  32. class RTData:
  33.  
  34.  
  35. class PData:
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