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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.
33 lines
1.5 KiB
Plaintext
33 lines
1.5 KiB
Plaintext
#START_PACKET
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#CYCLE_ID: 8169
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#SLATER_MATRIX_DIM: 4
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#NUPDATES: 2
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#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
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(01,01) 0.100000000000000E+01 0.100000000000000E+01
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(01,02) 0.000000000000000E+00 0.100000000000000E+01
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(01,03) 0.100000000000000E+01 -0.100000000000000E+01
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(01,04) -0.100000000000000E+01 -0.100000000000000E+01
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(02,01) 0.000000000000000E+00 -0.100000000000000E+01
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(02,02) 0.100000000000000E+01 0.000000000000000E+00
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(02,03) 0.100000000000000E+01 0.100000000000000E+01
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(02,04) 0.000000000000000E+00 0.000000000000000E+00
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(03,01) -0.100000000000000E+01 0.100000000000000E+01
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(03,02) 0.000000000000000E+00 0.200000000000000E+01
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(03,03) -0.100000000000000E+01 -0.200000000000000E+01
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(03,04) 0.000000000000000E+00 -0.100000000000000E+01
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(04,01) 0.100000000000000E+01 0.100000000000000E+01
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(04,02) 0.100000000000000E+01 0.100000000000000E+01
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(04,03) 0.100000000000000E+01 -0.100000000000000E+01
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(04,04) 0.100000000000000E+01 0.000000000000000E+00
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#COL_UPDATE_INDEX: 2
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#COL_UPDATE_COMP_(01): 0.000000000000000E+00
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#COL_UPDATE_COMP_(02): -0.200000000000000E+01
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#COL_UPDATE_COMP_(03): 0.000000000000000E+00
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#COL_UPDATE_COMP_(04): 0.000000000000000E+00
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#COL_UPDATE_INDEX: 4
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#COL_UPDATE_COMP_(01): 0.000000000000000E+00
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#COL_UPDATE_COMP_(02): -0.100000000000000E+01
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#COL_UPDATE_COMP_(03): 0.000000000000000E+00
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#COL_UPDATE_COMP_(04): 0.000000000000000E+00
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#END_PACKET
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