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Sherman-Morrison/datasets/update_cycle_8169.dat

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* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0. * 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.
2021-02-24 18:41:48 +01:00
#START_PACKET
#CYCLE_ID: 8169
#SLATER_MATRIX_DIM: 4
#NUPDATES: 2
#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
(01,01) 0.100000000000000E+01 0.100000000000000E+01
(01,02) 0.000000000000000E+00 0.100000000000000E+01
(01,03) 0.100000000000000E+01 -0.100000000000000E+01
(01,04) -0.100000000000000E+01 -0.100000000000000E+01
(02,01) 0.000000000000000E+00 -0.100000000000000E+01
(02,02) 0.100000000000000E+01 0.000000000000000E+00
(02,03) 0.100000000000000E+01 0.100000000000000E+01
(02,04) 0.000000000000000E+00 0.000000000000000E+00
(03,01) -0.100000000000000E+01 0.100000000000000E+01
(03,02) 0.000000000000000E+00 0.200000000000000E+01
(03,03) -0.100000000000000E+01 -0.200000000000000E+01
(03,04) 0.000000000000000E+00 -0.100000000000000E+01
(04,01) 0.100000000000000E+01 0.100000000000000E+01
(04,02) 0.100000000000000E+01 0.100000000000000E+01
(04,03) 0.100000000000000E+01 -0.100000000000000E+01
(04,04) 0.100000000000000E+01 0.000000000000000E+00
#COL_UPDATE_INDEX: 2
#COL_UPDATE_COMP_(01): 0.000000000000000E+00
#COL_UPDATE_COMP_(02): -0.200000000000000E+01
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
#COL_UPDATE_COMP_(04): 0.000000000000000E+00
#COL_UPDATE_INDEX: 4
#COL_UPDATE_COMP_(01): 0.000000000000000E+00
#COL_UPDATE_COMP_(02): -0.100000000000000E+01
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
#COL_UPDATE_COMP_(04): 0.000000000000000E+00
#END_PACKET
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