mirror of https://github.com/QMCPACK/qmcpack.git
36 lines
876 B
Python
Executable File
36 lines
876 B
Python
Executable File
#!/usr/bin/env python3
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#Tool to edit old Multideterminant and PBC HDF5 for LCAO (Can be extended to any HDF5 file)
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#Takes as argument the name of the HDF5 file
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#Will transform the group KPTS_0 into Super_twist
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#Will change the Value of SpinUnResticted to SpinRestricted
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import h5py
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import sys
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file_name = sys.argv[1]
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f = h5py.File(file_name, 'r+') # open the file
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#Chenge the name of KPTS_0 to Super_Twist
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#f.move('KPTS_0','Super_Twist')
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# Change the SpinUnrestricted to SpinRestricted tag
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group = f['parameters']
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#group.move('SpinUnResticted','SpinRestricted')
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# fix the value of SpinRestricted to !SpinUnrestricted
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data = group['SpinRestricted'] # load the data
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if (data == False):
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new_value = True
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else:
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new_value = False
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#data[...] = new_value # assign new values to data
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data[...] = True # assign new values to data
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f.close() # close the file
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