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https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-07-03 18:06:07 +02:00
47 lines
2.1 KiB
Python
47 lines
2.1 KiB
Python
import h5py
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import numpy as np
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from parse import parse
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def rl(rf):
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return " ".join(rf.readline().split())
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with h5py.File('datasets.hdf5', 'w') as f:
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with open('dataset.dat', 'r') as rf:
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while(1):
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line = rl(rf)
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if not line or not line.startswith('#START_PACKET'):
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break
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cycle_id = parse('#CYCLE_ID: {:d}', rl(rf))[0]
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slater_matrix_dim = parse('#SLATER_MATRIX_DIM: {:d}', rl(rf))[0]
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nupdates = parse('#NUPDATES: {:d}', rl(rf))[0]
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assert(rf.readline().startswith('#SLATER_MATRIX'))
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# Read matrices
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slater_matrix = np.zeros((slater_matrix_dim,slater_matrix_dim))
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slater_inverse = np.zeros((slater_matrix_dim,slater_matrix_dim))
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for i in range(slater_matrix_dim*slater_matrix_dim):
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res = parse('({i:d},{j:d}) {sla:e} {inv:e}', rl(rf))
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slater_matrix[res['i']-1, res['j']-1] = res['sla']
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slater_inverse[res['i']-1, res['j']-1] = res['inv']
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# Read updates
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col_update_index = np.zeros(nupdates, dtype='i')
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updates = np.zeros((nupdates, slater_matrix_dim))
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for n in range(nupdates):
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col_update_index[n] = parse('#COL_UPDATE_INDEX: {:d}', rl(rf))[0]
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for i in range(slater_matrix_dim):
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res = parse('#COL_UPDATE_COMP_({i:d}): {x:e}', rl(rf))
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updates[n][res['i']-1] = res['x']
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assert(rf.readline().startswith('#END_PACKET'))
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rf.readline()
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cycle = f.create_group('cycle_{}'.format(cycle_id))
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cycle.create_dataset("slater_matrix_dim", data=slater_matrix_dim)
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cycle.create_dataset("nupdates", data=nupdates)
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cycle.create_dataset("slater_matrix", data=slater_matrix, compression='gzip')
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cycle.create_dataset("slater_inverse", data=slater_inverse, compression='gzip')
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cycle.create_dataset("col_update_index", data=col_update_index)
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cycle.create_dataset("updates", data=updates, compression='gzip')
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