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https://github.com/TREX-CoE/Sherman-Morrison.git
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225c841a88
* Started debugging reading from HDF5 formatted datasets. Slater_inv needs to be transposed before sent to Maponi. Algo fails at the last step. Correct Slater and Inverse fail to produce the identity matrix. Suspect that the matMul function is not working correctly eventhough it looks like it does.
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('datasets.short.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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