mirror of https://gitlab.com/QEF/q-e.git
1344 lines
62 KiB
Plaintext
1344 lines
62 KiB
Plaintext
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Program turboTDDFT v.6.3 starts on 7Sep2018 at 16: 9:21
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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Reading data from directory:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/CH4.save/
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EXX fraction changed: 0.20
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EXX Screening parameter changed: 0.0000000
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = B3LYP ( 7 12 9 7 0 0)
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EXX-fraction = 0.20
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 396 396 98 16878 16878 2106
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Max 400 400 100 16882 16882 2112
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Sum 3181 3181 793 135043 135043 16879
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Allocating 16 extra bands for projection
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=-----------------------------------------------------------------=
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Please cite the TDDFPT project as:
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X. Ge, S. J. Binnie, D. Rocca, R. Gebauer, and S. Baroni,
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Comput. Phys. Commun. 185, 2080 (2014)
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in publications and presentations arising from this work.
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=-----------------------------------------------------------------=
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Virt read
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Gamma point algorithm
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EXX: grid of k+q points same as grid of k-points
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EXX grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
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Finished exx setting.
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Calculation of the dipole in real space
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Dipole is shifted to the center of cell for the calculation of d0psi.
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Num of eigen values= 10
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Allocating parameters for davidson ...
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Estimating the RAM requirements:
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For the basis sets: 123.75 M
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For the eigenvectors: 20.62 M
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Num_eign = 10 Num_basis_max = 80
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Reference = 0.50 Ry
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Do make sure that you have enough RAM.
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poor_of_ram2 is set to .false.. This means that you would like to increase the speed
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by storing the D_basis and C_basis vectors which will cause three time of the memory cost.
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Switch it to .true. if you need to save memory.
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Finished allocating parameters.
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Initiating variables for davidson ...
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Lowest energy electron-hole pairs are used as initial vectors ...
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Calculating the electron-hole pairs for initiating trial vectors ...
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1 4 1 0.736988498088
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2 3 1 0.736988498744
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3 2 1 0.736988499092
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4 4 2 0.828478774151
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5 3 2 0.828478774807
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6 2 2 0.828478775155
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7 4 3 0.843794801562
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8 4 4 0.843794801623
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9 4 5 0.843794801718
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10 3 3 0.843794802218
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11 3 4 0.843794802279
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12 3 5 0.843794802374
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13 2 3 0.843794802567
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14 2 4 0.843794802627
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15 2 5 0.843794802723
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16 4 6 0.849794834064
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17 3 6 0.849794834720
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18 2 6 0.849794835068
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19 4 7 0.849795170419
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20 3 7 0.849795171075
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21 2 7 0.849795171423
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22 4 8 0.917967830723
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23 3 8 0.917967831379
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24 2 8 0.917967831727
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25 4 9 0.917967832108
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26 3 9 0.917967832764
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27 2 9 0.917967833113
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28 4 10 0.917967835057
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29 3 10 0.917967835713
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30 2 10 0.917967836061
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31 4 11 0.937249909223
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32 3 11 0.937249909880
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33 2 11 0.937249910228
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34 4 12 0.937249911390
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35 3 12 0.937249912046
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36 2 12 0.937249912394
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37 4 13 0.937249970585
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38 3 13 0.937249971241
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39 2 13 0.937249971589
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40 4 14 0.944361924350
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Finished calculating the cv couples.
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Finished initiating.
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Precondition is used in the algorithm,
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total cpu time spent up to now is 0.1 secs
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==============================
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Davidson iteration: 1
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num of basis: 20 total built basis: 20
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20 Transition energy 1 : 0.6777820216
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20 Transition energy 2 : 0.6777820222
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20 Transition energy 3 : 0.6777826813
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20 Transition energy 4 : 0.7799600934
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20 Transition energy 5 : 0.7799601175
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20 Transition energy 6 : 0.7799678621
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20 Transition energy 7 : 0.7873599604
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20 Transition energy 8 : 0.7873600135
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20 Transition energy 9 : 0.7873695511
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20 Transition energy 10 : 0.7885132569
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Residue(Squared modulus): 1 0.0064714 0.0006313
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Residue(Squared modulus): 2 0.0064714 0.0006313
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Residue(Squared modulus): 3 0.0064736 0.0006313
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Residue(Squared modulus): 4 0.0047142 0.0007297
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Residue(Squared modulus): 5 0.0047141 0.0007297
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Residue(Squared modulus): 6 0.0047011 0.0007297
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Residue(Squared modulus): 7 0.0046868 0.0004350
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Residue(Squared modulus): 8 0.0046865 0.0004350
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Residue(Squared modulus): 9 0.0046364 0.0004351
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Residue(Squared modulus): 10 0.0013613 0.0003825
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Largest residue: 0.006473574922
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total cpu time spent up to now is 0.7 secs
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==============================
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Davidson iteration: 2
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num of basis: 40 total built basis: 40
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40 Transition energy 1 : 0.6763690965
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40 Transition energy 2 : 0.6763690983
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40 Transition energy 3 : 0.6763696842
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40 Transition energy 4 : 0.7779194712
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40 Transition energy 5 : 0.7779194849
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40 Transition energy 6 : 0.7779266038
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40 Transition energy 7 : 0.7838958197
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40 Transition energy 8 : 0.7838958677
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40 Transition energy 9 : 0.7839207791
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40 Transition energy 10 : 0.7851240095
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Residue(Squared modulus): 1 0.0003878 0.0002731
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Residue(Squared modulus): 2 0.0003878 0.0002731
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Residue(Squared modulus): 3 0.0003905 0.0002749
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Residue(Squared modulus): 4 0.0003602 0.0006212
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Residue(Squared modulus): 5 0.0003602 0.0006214
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Residue(Squared modulus): 6 0.0003655 0.0006484
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Residue(Squared modulus): 7 0.0018685 0.0009035
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Residue(Squared modulus): 8 0.0018685 0.0009034
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Residue(Squared modulus): 9 0.0018568 0.0008861
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Residue(Squared modulus): 10 0.0007614 0.0006843
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Largest residue: 0.001868533953
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total cpu time spent up to now is 1.4 secs
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==============================
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Davidson iteration: 3
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num of basis: 60 total built basis: 60
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60 Transition energy 1 : 0.6762686248
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60 Transition energy 2 : 0.6762686264
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60 Transition energy 3 : 0.6762691931
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60 Transition energy 4 : 0.7776661592
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60 Transition energy 5 : 0.7776661714
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60 Transition energy 6 : 0.7776674695
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60 Transition energy 7 : 0.7830164552
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60 Transition energy 8 : 0.7830165117
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60 Transition energy 9 : 0.7830520982
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60 Transition energy 10 : 0.7846156853
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Residue(Squared modulus): 1 0.0000418 0.0000738
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Residue(Squared modulus): 2 0.0000418 0.0000738
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Residue(Squared modulus): 3 0.0000434 0.0000736
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Residue(Squared modulus): 4 0.0000850 0.0001136
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Residue(Squared modulus): 5 0.0000850 0.0001136
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Residue(Squared modulus): 6 0.0000851 0.0001149
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Residue(Squared modulus): 7 0.0005175 0.0004064
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Residue(Squared modulus): 8 0.0005174 0.0004064
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Residue(Squared modulus): 9 0.0005002 0.0003774
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Residue(Squared modulus): 10 0.0001023 0.0000540
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Largest residue: 0.000517492493
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total cpu time spent up to now is 2.1 secs
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==============================
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Davidson iteration: 4
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num of basis: 70 total built basis: 70
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70 Transition energy 1 : 0.6762593001
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70 Transition energy 2 : 0.6762593011
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70 Transition energy 3 : 0.6762594772
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70 Transition energy 4 : 0.7776367928
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70 Transition energy 5 : 0.7776368002
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70 Transition energy 6 : 0.7776372612
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70 Transition energy 7 : 0.7828111444
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70 Transition energy 8 : 0.7828111898
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70 Transition energy 9 : 0.7828496862
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70 Transition energy 10 : 0.7845816011
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Residue(Squared modulus): 1 0.0000280 0.0000212
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Residue(Squared modulus): 2 0.0000280 0.0000212
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Residue(Squared modulus): 3 0.0000287 0.0000206
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Residue(Squared modulus): 4 0.0000590 0.0000104
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Residue(Squared modulus): 5 0.0000590 0.0000104
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Residue(Squared modulus): 6 0.0000568 0.0000113
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Residue(Squared modulus): 7 0.0001258 0.0001310
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Residue(Squared modulus): 8 0.0001257 0.0001310
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Residue(Squared modulus): 9 0.0001123 0.0001384
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Residue(Squared modulus): 10 0.0000161 0.0000203
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Largest residue: 0.000138435350
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total cpu time spent up to now is 2.4 secs
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==============================
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Davidson iteration: 5
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num of basis: 76 total built basis: 76
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76 Transition energy 1 : 0.6762592167
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76 Transition energy 2 : 0.6762592176
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76 Transition energy 3 : 0.6762593416
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76 Transition energy 4 : 0.7776338351
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76 Transition energy 5 : 0.7776338383
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76 Transition energy 6 : 0.7776352040
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76 Transition energy 7 : 0.7827687351
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76 Transition energy 8 : 0.7827687562
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76 Transition energy 9 : 0.7827969259
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76 Transition energy 10 : 0.7845816011
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Residue(Squared modulus): 1 0.0000279 0.0000222
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Residue(Squared modulus): 2 0.0000279 0.0000222
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Residue(Squared modulus): 3 0.0000285 0.0000219
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Residue(Squared modulus): 4 0.0000502 0.0000040
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Residue(Squared modulus): 5 0.0000503 0.0000040
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Residue(Squared modulus): 6 0.0000491 0.0000049
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Residue(Squared modulus): 7 0.0000239 0.0000291
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Residue(Squared modulus): 8 0.0000240 0.0000291
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Residue(Squared modulus): 9 0.0000490 0.0000463
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Residue(Squared modulus): 10 0.0000161 0.0000203
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Largest residue: 0.000050264268
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================================================================
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Davidson diagonalization has finished in 5 steps.
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the number of current basis is 76
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the number of total basis built is 76
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Now print out information of eigenstates
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K-S Oscillator strengths
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occ con R-x R-y R-z
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1 1 -0.11139938E-04 -0.11139853E-04 -0.11141185E-04
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1 2 -0.35260436E-05 -0.35383718E-05 -0.35341297E-05
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1 3 -0.33814018E-01 0.21653490E-01 0.23954285E-01
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1 4 0.25527673E-01 0.39166438E-01 0.63048215E-03
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1 5 0.19774201E-01 -0.13534601E-01 0.40148037E-01
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1 6 -0.14738133E-04 -0.14933804E-04 0.29676952E-04
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1 7 0.25938890E-04 -0.25757525E-04 -0.45645175E-06
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1 8 -0.46614683E-01 0.30080064E-01 -0.42828050E-03
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1 9 -0.28050109E-01 -0.43745773E-01 -0.19428309E-01
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1 10 -0.10871828E-01 -0.16107554E-01 0.51964935E-01
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1 11 0.62219018E-01 0.15650910E-01 0.20590866E-01
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1 12 -0.23844093E-01 0.55491842E-01 0.29870050E-01
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1 13 0.10020762E-01 0.34869323E-01 -0.56779396E-01
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1 14 -0.18773406E-04 -0.20225768E-04 -0.19835756E-04
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1 15 0.13739874E-04 0.14330697E-04 -0.28110567E-04
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2 1 -0.23495996E+00 -0.18346749E+00 0.23671043E+00
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2 2 0.23001008E+00 0.17960828E+00 -0.23172751E+00
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2 3 -0.21641168E-02 0.40244188E-01 -0.33072059E-02
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2 4 -0.27030852E-01 -0.17402361E-01 0.41059408E-01
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2 5 0.31195195E-01 0.14031636E-01 0.13286559E-02
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2 6 -0.60378207E-01 -0.47728943E-01 -0.12240816E+00
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2 7 0.10565212E+00 -0.82159083E-01 0.43211646E-03
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2 8 0.16613889E+00 -0.25232378E+00 0.34260735E-01
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2 9 -0.15669456E+00 -0.47893484E-01 0.35595077E+00
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2 10 -0.30802856E+00 -0.34113761E+00 0.13336578E+00
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2 11 0.47949396E-05 0.16503788E-02 -0.26047532E-02
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2 12 0.12908043E-02 -0.21282353E-02 -0.14909699E-02
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2 13 0.28167749E-02 0.28730811E-02 -0.17203932E-02
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2 14 0.17204956E+00 0.13572638E+00 -0.17419000E+00
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2 15 0.69085462E-01 0.53032707E-01 0.13803088E+00
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3 1 0.70509712E-01 -0.32629594E+00 -0.18291438E+00
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3 2 -0.69024190E-01 0.31943259E+00 0.17906393E+00
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3 3 0.34823868E-01 -0.23246087E-01 -0.37085968E-01
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3 4 0.21805733E-01 0.13657688E-01 0.16477909E-01
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3 5 0.31398445E-01 0.23421021E-02 0.21868400E-01
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3 6 0.18118981E-01 -0.84885751E-01 0.94589017E-01
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3 7 -0.31703430E-01 -0.14612226E+00 -0.33449113E-03
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3 8 -0.12374611E+00 0.19605856E+00 0.39995499E+00
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3 9 0.33094047E+00 0.86773837E-01 0.14003186E+00
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3 10 -0.32329143E+00 0.13047850E+00 0.55651917E-01
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3 11 -0.16379908E-02 -0.16983600E-02 -0.32588957E-02
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3 12 -0.34314691E-02 0.10649528E-02 0.19399608E-02
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3 13 0.21598804E-02 -0.54322782E-03 -0.16699662E-03
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3 14 -0.51646519E-01 0.24134767E+00 0.13460838E+00
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3 15 -0.20688207E-01 0.94336932E-01 -0.10676024E+00
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4 1 -0.29106789E+00 0.69057708E-01 -0.23539083E+00
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4 2 0.28493596E+00 -0.67605199E-01 0.23043580E+00
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4 3 0.10180944E-01 -0.29276509E-02 0.25492399E-01
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4 4 0.27105815E-01 0.18315178E-01 0.28485385E-01
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4 5 -0.17582790E-01 0.48315133E-01 -0.15657636E-01
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4 6 -0.74796132E-01 0.17965406E-01 0.12172566E+00
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4 7 0.13088126E+00 0.30926069E-01 -0.42753818E-03
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4 8 -0.16407098E+00 0.25609220E+00 -0.27633893E+00
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4 9 0.20668723E+00 0.28286900E+00 0.24913525E+00
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4 10 0.17029159E+00 -0.28999275E+00 0.90865573E-01
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4 11 -0.37926494E-03 -0.35473119E-02 -0.84581132E-04
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4 12 -0.18502608E-02 -0.52040490E-03 -0.30041988E-02
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4 13 -0.24108071E-02 0.23335811E-02 -0.16156734E-02
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4 14 0.21314668E+00 -0.51063771E-01 0.17325575E+00
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4 15 0.85875604E-01 -0.19923971E-01 -0.13756126E+00
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! The 1 -th eigen state. The transition energy is: 0.67625922
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The two digitals below indicate the importance of doing beyong TDA:
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Components: X 1.00021; Y -0.00021
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In the occ-virt project subspace the total Fxy is:
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X 0.99952; Y -0.00006 total 0.99946 / 1.00000
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The Chi_i_i is Total 1 2 3
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0.37081550E-01 0.13518875E-02 0.22478229E-02 0.33481840E-01
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Now is the components analysis of this transition.
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First we print out only the principle components.
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occ virt FX FY
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2 1 -0.34899 0.00121
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3 1 0.62268 -0.00215
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3 2 -0.10359 0.00282
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4 1 0.67846 -0.00235
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4 2 -0.11287 0.00307
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Now for all the calculated particle and hole pairs :
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occ virt FX FY
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1 1 -0.74658325E-09 0.15196847E-09
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1 2 0.48282104E-09 -0.20904797E-09
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1 3 -0.99325890E-03 0.37786371E-03
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1 4 -0.69394081E-03 0.26396529E-03
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1 5 -0.17717381E-02 0.67400824E-03
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1 6 -0.67886283E-09 -0.53898971E-09
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1 7 0.20889467E-07 0.62875381E-08
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1 8 0.86523963E-04 0.40352419E-04
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1 9 0.15740732E-02 0.73377652E-03
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1 10 -0.19722196E-02 -0.91940391E-03
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1 11 -0.43760995E-03 0.50276033E-03
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1 12 -0.46479200E-03 0.53395113E-03
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1 13 0.53873496E-03 -0.61890697E-03
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1 14 0.49404038E-07 0.18776025E-07
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1 15 0.22215930E-07 0.91353819E-08
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2 1 -0.34898620E+00 0.12074029E-02
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2 2 0.58057456E-01 -0.15794601E-02
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2 3 -0.23834159E-02 0.58414145E-04
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2 4 -0.11048013E-01 0.27077302E-03
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2 5 -0.39943372E-02 0.97894898E-04
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2 6 0.25858019E-02 0.42124018E-04
|
|
2 7 -0.65142091E-05 -0.23908760E-06
|
|
2 8 0.17072531E-04 0.58079041E-05
|
|
2 9 0.23437781E-02 0.79997818E-03
|
|
2 10 -0.12706512E-03 -0.43342454E-04
|
|
2 11 -0.41385215E-02 0.26454925E-03
|
|
2 12 -0.34329678E-02 0.21944576E-03
|
|
2 13 -0.72879625E-03 0.46585140E-04
|
|
2 14 0.15277994E-01 -0.14704290E-02
|
|
2 15 -0.14679087E-03 0.87929052E-05
|
|
3 1 0.62267504E+00 -0.21541557E-02
|
|
3 2 -0.10358842E+00 0.28181131E-02
|
|
3 3 0.12849148E-01 -0.31491521E-03
|
|
3 4 -0.86619409E-02 0.21229106E-03
|
|
3 5 -0.10235197E-01 0.25085105E-03
|
|
3 6 -0.13418740E-02 -0.21858113E-04
|
|
3 7 0.78284013E-03 0.12725759E-04
|
|
3 8 0.31986595E-02 0.10917601E-02
|
|
3 9 0.17200721E-02 0.58709695E-03
|
|
3 10 0.18407428E-03 0.62784368E-04
|
|
3 11 -0.78175934E-02 0.49971237E-03
|
|
3 12 0.30914382E-02 -0.19761527E-03
|
|
3 13 0.39274688E-04 -0.25593572E-05
|
|
3 14 -0.27259972E-01 0.26236593E-02
|
|
3 15 0.77044650E-04 -0.46706381E-05
|
|
4 1 0.67846372E+00 -0.23471778E-02
|
|
4 2 -0.11286943E+00 0.30706041E-02
|
|
4 3 -0.95300645E-02 0.23356871E-03
|
|
4 4 -0.13743537E-01 0.33683574E-03
|
|
4 5 0.23825147E-02 -0.58394102E-04
|
|
4 6 -0.19599619E-02 -0.31928565E-04
|
|
4 7 -0.59555674E-03 -0.96321272E-05
|
|
4 8 -0.18246828E-02 -0.62281527E-03
|
|
4 9 0.27334582E-02 0.93301720E-03
|
|
4 10 0.37512699E-03 0.12806967E-03
|
|
4 11 -0.19995336E-02 0.12782309E-03
|
|
4 12 -0.68642949E-02 0.43880080E-03
|
|
4 13 -0.27120567E-02 0.17335255E-03
|
|
4 14 -0.29701666E-01 0.28587239E-02
|
|
4 15 0.11212062E-03 -0.65615232E-05
|
|
|
|
**************
|
|
|
|
|
|
! The 2 -th eigen state. The transition energy is: 0.67625922
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00021; Y -0.00021
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99952; Y -0.00006 total 0.99946 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.37081554E-01 0.12593415E-01 0.20888433E-01 0.35997061E-02
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 1 0.90129 -0.00312
|
|
2 2 -0.14994 0.00408
|
|
3 1 0.37983 -0.00131
|
|
4 1 0.11500 -0.00040
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.27225858E-08 0.40377804E-10
|
|
1 2 -0.21518615E-08 0.18134066E-09
|
|
1 3 0.50116558E-03 -0.19064359E-03
|
|
1 4 -0.20233889E-02 0.76967644E-03
|
|
1 5 0.51158127E-03 -0.19462413E-03
|
|
1 6 -0.10575398E-08 -0.15350914E-10
|
|
1 7 0.26065879E-08 0.21229889E-08
|
|
1 8 0.20282820E-03 0.94523118E-04
|
|
1 9 0.19626793E-02 0.91491171E-03
|
|
1 10 0.15753479E-02 0.73437134E-03
|
|
1 11 -0.51560049E-03 0.59226595E-03
|
|
1 12 -0.22866951E-03 0.26272027E-03
|
|
1 13 -0.61615251E-03 0.70782513E-03
|
|
1 14 0.35103836E-07 0.21455021E-07
|
|
1 15 -0.25505737E-07 -0.82185017E-08
|
|
2 1 0.90129320E+00 -0.31181031E-02
|
|
2 2 -0.14993942E+00 0.40790966E-02
|
|
2 3 -0.11222800E-01 0.27505450E-03
|
|
2 4 0.15569339E-01 -0.38158208E-03
|
|
2 5 -0.10596511E-01 0.25970546E-03
|
|
2 6 0.60886298E-03 0.99216441E-05
|
|
2 7 0.33709663E-05 0.99613466E-07
|
|
2 8 -0.81602961E-03 -0.27850587E-03
|
|
2 9 -0.18824392E-02 -0.64251217E-03
|
|
2 10 -0.37708975E-02 -0.12870508E-02
|
|
2 11 0.41948472E-02 -0.26810675E-03
|
|
2 12 -0.81361271E-03 0.52031759E-04
|
|
2 13 0.89580386E-02 -0.57264463E-03
|
|
2 14 -0.39457197E-01 0.37976288E-02
|
|
2 15 -0.34027802E-04 0.18394806E-05
|
|
3 1 0.37983304E+00 -0.13140117E-02
|
|
3 2 -0.63189151E-01 0.17190524E-02
|
|
3 3 -0.53792116E-02 0.13183917E-03
|
|
3 4 -0.66663664E-02 0.16338219E-03
|
|
3 5 -0.49450870E-02 0.12119851E-03
|
|
3 6 0.15304711E-02 0.24933036E-04
|
|
3 7 0.23675892E-02 0.38437383E-04
|
|
3 8 -0.39182174E-03 -0.13372092E-03
|
|
3 9 0.16943545E-02 0.57830365E-03
|
|
3 10 -0.85243435E-03 -0.29089130E-03
|
|
3 11 -0.24490965E-02 0.15656491E-03
|
|
3 12 -0.36051751E-02 0.23044759E-03
|
|
3 13 0.10249472E-02 -0.65547755E-04
|
|
3 14 -0.16629209E-01 0.16005215E-02
|
|
3 15 -0.86045231E-04 0.49395555E-05
|
|
4 1 0.11500442E+00 -0.39781625E-03
|
|
4 2 -0.19132164E-01 0.52047912E-03
|
|
4 3 0.15759808E-02 -0.38627708E-04
|
|
4 4 -0.77287881E-02 0.18942109E-03
|
|
4 5 -0.11544572E-01 0.28294160E-03
|
|
4 6 0.12601729E-02 0.20530965E-04
|
|
4 7 -0.18421217E-02 -0.29892066E-04
|
|
4 8 0.14439324E-02 0.49286110E-03
|
|
4 9 0.20164713E-02 0.68824023E-03
|
|
4 10 -0.11595676E-02 -0.39580304E-03
|
|
4 11 -0.58078459E-02 0.37126322E-03
|
|
4 12 -0.11032253E-02 0.70495399E-04
|
|
4 13 0.22612611E-02 -0.14456505E-03
|
|
4 14 -0.50340642E-02 0.48456860E-03
|
|
4 15 -0.73394635E-04 0.40646602E-05
|
|
|
|
**************
|
|
|
|
|
|
! The 3 -th eigen state. The transition energy is: 0.67625934
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00021; Y -0.00021
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99952; Y -0.00006 total 0.99946 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.37076203E-01 0.23132902E-01 0.13943300E-01 0.11269574E-08
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 1 0.18897 -0.00065
|
|
3 1 -0.66169 0.00229
|
|
3 2 0.11008 -0.00299
|
|
4 1 0.70448 -0.00244
|
|
4 2 -0.11720 0.00319
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.90541399E-09 -0.37272898E-09
|
|
1 2 -0.61787426E-09 0.49100233E-09
|
|
1 3 0.18481316E-02 -0.70438730E-03
|
|
1 4 0.17811605E-03 -0.67964363E-04
|
|
1 5 -0.11059767E-02 0.42153748E-03
|
|
1 6 0.10861339E-08 -0.20151286E-09
|
|
1 7 -0.11470421E-07 -0.41733817E-08
|
|
1 8 0.25035044E-02 0.11765122E-02
|
|
1 9 -0.21138013E-03 -0.99360564E-04
|
|
1 10 -0.58819693E-04 -0.27685253E-04
|
|
1 11 -0.49739757E-03 0.56762893E-03
|
|
1 12 0.66464451E-03 -0.75866280E-03
|
|
1 13 0.16948503E-03 -0.19348477E-03
|
|
1 14 -0.61840776E-07 -0.34826616E-07
|
|
1 15 0.39222148E-07 0.25947710E-08
|
|
2 1 0.18896513E+00 -0.65374049E-03
|
|
2 2 -0.31436164E-01 0.85522737E-03
|
|
2 3 0.98855062E-02 -0.24211576E-03
|
|
2 4 0.39979412E-02 -0.97917466E-04
|
|
2 5 -0.60109839E-02 0.14721970E-03
|
|
2 6 0.34225729E-03 0.54965942E-05
|
|
2 7 -0.24682254E-02 -0.76396944E-04
|
|
2 8 0.22817560E-02 0.77484904E-03
|
|
2 9 -0.75271894E-03 -0.25564017E-03
|
|
2 10 -0.27146062E-03 -0.92224299E-04
|
|
2 11 -0.21396341E-02 0.13679274E-03
|
|
2 12 0.48238451E-02 -0.30840571E-03
|
|
2 13 0.17847436E-02 -0.11422200E-03
|
|
2 14 -0.82736203E-02 0.79493629E-03
|
|
2 15 -0.16800783E-04 0.53594953E-05
|
|
3 1 -0.66168845E+00 0.22891686E-02
|
|
3 2 0.11007828E+00 -0.29947125E-02
|
|
3 3 -0.15613375E-01 0.38268442E-03
|
|
3 4 -0.33056565E-02 0.80907992E-04
|
|
3 5 -0.87427771E-02 0.21427964E-03
|
|
3 6 -0.12319028E-02 -0.19784830E-04
|
|
3 7 -0.11957548E-02 -0.19147460E-04
|
|
3 8 -0.17085482E-02 -0.59093873E-03
|
|
3 9 0.16533076E-02 0.56426305E-03
|
|
3 10 -0.26239813E-02 -0.90947737E-03
|
|
3 11 -0.53009871E-03 0.33251393E-04
|
|
3 12 -0.68323161E-02 0.43915478E-03
|
|
3 13 0.45557730E-02 -0.29385027E-03
|
|
3 14 0.28968476E-01 -0.27843290E-02
|
|
3 15 0.64979697E-04 -0.18233326E-04
|
|
4 1 0.70447850E+00 -0.24372032E-02
|
|
4 2 -0.11719680E+00 0.31883712E-02
|
|
4 3 -0.36787306E-02 0.90107862E-04
|
|
4 4 -0.38114112E-02 0.93484375E-04
|
|
4 5 0.16277439E-01 -0.39892339E-03
|
|
4 6 0.13003940E-02 0.20889330E-04
|
|
4 7 -0.15641202E-02 -0.25001272E-04
|
|
4 8 -0.22617009E-02 -0.77727733E-03
|
|
4 9 -0.91796061E-04 -0.27427125E-04
|
|
4 10 0.24465517E-02 0.84715570E-03
|
|
4 11 0.37854446E-02 -0.24265635E-03
|
|
4 12 -0.23607676E-02 0.15179564E-03
|
|
4 13 -0.63278629E-02 0.40746638E-03
|
|
4 14 -0.30840480E-01 0.29641421E-02
|
|
4 15 -0.71124873E-04 0.19330196E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 4 -th eigen state. The transition energy is: 0.77763384
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00015; Y -0.00015
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99840; Y -0.00004 total 0.99836 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.17677099E-01 0.41873035E-04 0.82599478E-04 0.17552627E-01
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 2 -0.54384 0.00194
|
|
3 2 0.51623 -0.00184
|
|
4 1 0.10873 0.00231
|
|
4 2 0.62624 -0.00223
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.10628041E-08 -0.30931642E-09
|
|
1 2 0.16652672E-08 0.47501743E-09
|
|
1 3 -0.12510918E-02 -0.41356456E-03
|
|
1 4 -0.24003560E-03 -0.79342015E-04
|
|
1 5 -0.21133721E-02 -0.69862750E-03
|
|
1 6 0.22066300E-09 0.33173361E-09
|
|
1 7 -0.20792939E-07 -0.65956735E-08
|
|
1 8 -0.35174689E-04 -0.12923994E-04
|
|
1 9 -0.13050986E-02 -0.47931437E-03
|
|
1 10 0.27599403E-02 0.10136186E-02
|
|
1 11 -0.52417895E-04 -0.33869552E-03
|
|
1 12 -0.68959339E-04 -0.44571357E-03
|
|
1 13 0.11430826E-03 0.73891619E-03
|
|
1 14 -0.39321200E-07 -0.11807752E-07
|
|
1 15 -0.29608008E-07 -0.97588210E-08
|
|
2 1 -0.94420125E-01 -0.20097697E-02
|
|
2 2 -0.54383902E+00 0.19356491E-02
|
|
2 3 -0.51643052E-03 0.60099765E-05
|
|
2 4 0.31107624E-01 -0.36162730E-03
|
|
2 5 0.30784894E-02 -0.35791830E-04
|
|
2 6 0.16948041E-01 0.16436132E-03
|
|
2 7 0.44256346E-05 0.82446801E-07
|
|
2 8 -0.84032362E-03 -0.66425908E-04
|
|
2 9 -0.11570778E-01 -0.91452317E-03
|
|
2 10 -0.31833824E-02 -0.25160960E-03
|
|
2 11 0.99513237E-02 -0.26701985E-03
|
|
2 12 0.63218149E-02 -0.16959523E-03
|
|
2 13 0.55518031E-02 -0.14896290E-03
|
|
2 14 -0.54793657E-01 0.18851478E-02
|
|
2 15 -0.22940609E-02 -0.66969209E-04
|
|
3 1 0.89627019E-01 0.19077517E-02
|
|
3 2 0.51623177E+00 -0.18373617E-02
|
|
3 3 -0.29891373E-01 0.34749336E-03
|
|
3 4 0.14903920E-01 -0.17326500E-03
|
|
3 5 0.19042830E-01 -0.22137957E-03
|
|
3 6 -0.11812107E-01 -0.11455295E-03
|
|
3 7 0.15654634E-02 0.15189337E-04
|
|
3 8 -0.13661083E-01 -0.10797519E-02
|
|
3 9 -0.54375156E-02 -0.42979992E-03
|
|
3 10 -0.16373401E-02 -0.12939277E-03
|
|
3 11 0.14044143E-01 -0.37686161E-03
|
|
3 12 -0.77062788E-02 0.20679292E-03
|
|
3 13 0.42495583E-03 -0.11413600E-04
|
|
3 14 0.52010322E-01 -0.17895177E-02
|
|
3 15 0.16031183E-02 0.46945852E-04
|
|
4 1 0.10872708E+00 0.23143043E-02
|
|
4 2 0.62624399E+00 -0.22289220E-02
|
|
4 3 0.20854487E-01 -0.24243045E-03
|
|
4 4 0.25083839E-01 -0.29159237E-03
|
|
4 5 -0.10680241E-01 0.12415889E-03
|
|
4 6 -0.15719291E-01 -0.15244370E-03
|
|
4 7 -0.10640460E-02 -0.10340624E-04
|
|
4 8 0.89467867E-02 0.70714744E-03
|
|
4 9 -0.93444812E-02 -0.73857983E-03
|
|
4 10 -0.26590111E-02 -0.21017915E-03
|
|
4 11 0.12323895E-02 -0.33056953E-04
|
|
4 12 0.12802155E-01 -0.34351002E-03
|
|
4 13 0.62647863E-02 -0.16806741E-03
|
|
4 14 0.63096247E-01 -0.21708719E-02
|
|
4 15 0.21346892E-02 0.62754757E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 5 -th eigen state. The transition energy is: 0.77763384
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00015; Y -0.00015
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99839; Y -0.00004 total 0.99835 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.17677126E-01 0.66047929E-02 0.10948075E-01 0.12425815E-03
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 1 -0.13718 -0.00292
|
|
2 2 -0.79010 0.00281
|
|
3 2 -0.50907 0.00181
|
|
4 2 -0.26649 0.00095
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.40251681E-08 -0.99126486E-09
|
|
1 2 0.50674145E-08 0.12956605E-08
|
|
1 3 -0.29735508E-03 -0.98324224E-04
|
|
1 4 0.24476071E-02 0.80902037E-03
|
|
1 5 -0.10195933E-03 -0.33687494E-04
|
|
1 6 -0.46362802E-10 0.24046602E-09
|
|
1 7 0.13202597E-08 0.12185249E-08
|
|
1 8 0.26335714E-03 0.96731360E-04
|
|
1 9 0.27485622E-02 0.10094272E-02
|
|
1 10 0.13031019E-02 0.47856962E-03
|
|
1 11 0.10339432E-03 0.66889992E-03
|
|
1 12 0.56732097E-04 0.36584798E-03
|
|
1 13 0.81604626E-04 0.52728202E-03
|
|
1 14 0.59251920E-07 0.24074696E-07
|
|
1 15 -0.23088328E-07 -0.53573772E-08
|
|
2 1 -0.13717609E+00 -0.29198547E-02
|
|
2 2 -0.79010404E+00 0.28121557E-02
|
|
2 3 -0.24847215E-01 0.28886996E-03
|
|
2 4 0.27302902E-01 -0.31738221E-03
|
|
2 5 -0.24340788E-01 0.28296535E-03
|
|
2 6 -0.84886930E-02 -0.82328293E-04
|
|
2 7 -0.98028712E-05 -0.19842897E-06
|
|
2 8 -0.33621620E-02 -0.26569938E-03
|
|
2 9 -0.54965291E-02 -0.43444111E-03
|
|
2 10 -0.15746832E-01 -0.12446423E-02
|
|
2 11 0.62367856E-02 -0.16732296E-03
|
|
2 12 -0.31576925E-02 0.84754181E-04
|
|
2 13 0.17054819E-01 -0.45766439E-03
|
|
2 14 -0.79604198E-01 0.27389214E-02
|
|
2 15 0.11501222E-02 0.33367951E-04
|
|
3 1 -0.88383947E-01 -0.18812926E-02
|
|
3 2 -0.50907197E+00 0.18118823E-02
|
|
3 3 -0.49216837E-02 0.57217349E-04
|
|
3 4 -0.18389512E-01 0.21376159E-03
|
|
3 5 -0.15547518E-01 0.18075159E-03
|
|
3 6 -0.84169054E-02 -0.81626118E-04
|
|
3 7 -0.17731699E-01 -0.17208726E-03
|
|
3 8 0.15190744E-02 0.12003945E-03
|
|
3 9 0.87106806E-02 0.68855044E-03
|
|
3 10 -0.33509152E-02 -0.26494615E-03
|
|
3 11 -0.83546013E-02 0.22418933E-03
|
|
3 12 -0.55779224E-02 0.14966748E-03
|
|
3 13 0.20162334E-02 -0.53784552E-04
|
|
3 14 -0.51272841E-01 0.17651754E-02
|
|
3 15 0.11226942E-02 0.32835026E-04
|
|
4 1 -0.46268082E-01 -0.98484293E-03
|
|
4 2 -0.26649404E+00 0.94849360E-03
|
|
4 3 -0.14454261E-02 0.16796255E-04
|
|
4 4 -0.23170357E-01 0.26934859E-03
|
|
4 5 -0.23140388E-01 0.26901436E-03
|
|
4 6 -0.55245656E-02 -0.53581543E-04
|
|
4 7 0.13776695E-01 0.13371811E-03
|
|
4 8 0.41876951E-02 0.33094044E-03
|
|
4 9 0.11040411E-01 0.87262242E-03
|
|
4 10 -0.44340333E-02 -0.35039537E-03
|
|
4 11 -0.12193566E-01 0.32720790E-03
|
|
4 12 -0.53030276E-02 0.14232764E-03
|
|
4 13 0.31325449E-02 -0.84355384E-04
|
|
4 14 -0.26863065E-01 0.92344728E-03
|
|
4 15 0.76963989E-03 0.22604497E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 6 -th eigen state. The transition energy is: 0.77763520
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00015; Y -0.00015
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99841; Y -0.00004 total 0.99837 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.17749993E-01 0.11075847E-01 0.66739309E-02 0.21499643E-06
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 2 -0.18553 0.00066
|
|
3 1 0.11370 0.00242
|
|
3 2 0.65489 -0.00233
|
|
4 1 -0.12170 -0.00259
|
|
4 2 -0.70096 0.00249
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.12296926E-08 -0.34352571E-09
|
|
1 2 0.19460577E-08 0.48179245E-09
|
|
1 3 -0.21862020E-02 -0.69603493E-03
|
|
1 4 -0.21117278E-03 -0.67177114E-04
|
|
1 5 0.13180863E-02 0.41965231E-03
|
|
1 6 -0.12035392E-08 -0.25346628E-09
|
|
1 7 -0.69932603E-08 -0.23183406E-08
|
|
1 8 0.30520002E-02 0.11158300E-02
|
|
1 9 -0.25398978E-03 -0.92844491E-04
|
|
1 10 -0.81177576E-04 -0.29676901E-04
|
|
1 11 0.11657680E-03 0.54586434E-03
|
|
1 12 -0.15558655E-03 -0.72685903E-03
|
|
1 13 -0.40383159E-04 -0.18825271E-03
|
|
1 14 -0.92683857E-07 -0.32222070E-07
|
|
1 15 -0.58553256E-07 -0.11318988E-08
|
|
2 1 -0.32211121E-01 -0.68525620E-03
|
|
2 2 -0.18552664E+00 0.66011168E-03
|
|
2 3 0.20350419E-01 -0.24958365E-03
|
|
2 4 0.81265560E-02 -0.99643659E-04
|
|
2 5 -0.12376904E-01 0.15177225E-03
|
|
2 6 -0.25258091E-02 -0.24282515E-04
|
|
2 7 0.10286688E-01 0.17066058E-03
|
|
2 8 0.98264580E-02 0.75498102E-03
|
|
2 9 -0.32006094E-02 -0.24593309E-03
|
|
2 10 -0.11546039E-02 -0.88789368E-04
|
|
2 11 -0.41790292E-02 0.11489915E-03
|
|
2 12 0.93279051E-02 -0.25646017E-03
|
|
2 13 0.34340204E-02 -0.94655907E-04
|
|
2 14 -0.18740191E-01 0.64219872E-03
|
|
2 15 0.38423508E-03 0.95299252E-05
|
|
3 1 0.11370250E+00 0.24188842E-02
|
|
3 2 0.65489284E+00 -0.23301384E-02
|
|
3 3 -0.33730026E-01 0.39297391E-03
|
|
3 4 -0.65202865E-02 0.83950011E-04
|
|
3 5 -0.18967351E-01 0.22139049E-03
|
|
3 6 0.89359875E-02 0.85892910E-04
|
|
3 7 0.86330155E-02 0.83044464E-04
|
|
3 8 -0.76850740E-02 -0.58266867E-03
|
|
3 9 0.72326264E-02 0.55368137E-03
|
|
3 10 -0.11934650E-01 -0.90358914E-03
|
|
3 11 -0.96503267E-03 0.28425715E-04
|
|
3 12 -0.13575686E-01 0.36689951E-03
|
|
3 13 0.92189656E-02 -0.24668065E-03
|
|
3 14 0.66097503E-01 -0.22683991E-02
|
|
3 15 -0.13084580E-02 -0.32901230E-04
|
|
4 1 -0.12170097E+00 -0.25890460E-02
|
|
4 2 -0.70096175E+00 0.24940533E-02
|
|
4 3 -0.76908558E-02 0.93649286E-04
|
|
4 4 -0.87333917E-02 0.97137420E-04
|
|
4 5 0.35074890E-01 -0.41135789E-03
|
|
4 6 -0.93354507E-02 -0.89736062E-04
|
|
4 7 0.11291899E-01 0.10864368E-03
|
|
4 8 -0.10091554E-01 -0.76861221E-03
|
|
4 9 -0.23672543E-03 -0.20797215E-04
|
|
4 10 0.11114936E-01 0.84208087E-03
|
|
4 11 0.74323857E-02 -0.20259583E-03
|
|
4 12 -0.47459751E-02 0.12819736E-03
|
|
4 13 -0.12746804E-01 0.34217095E-03
|
|
4 14 -0.70770105E-01 0.24274092E-02
|
|
4 15 0.13990947E-02 0.35333665E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 7 -th eigen state. The transition energy is: 0.78276874
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00005; Y -0.00005
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99460; Y -0.00001 total 0.99459 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.28463335E-02 0.10729955E-02 0.17732186E-02 0.11931183E-06
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 3 0.39932 0.00069
|
|
2 4 -0.39468 -0.00069
|
|
2 5 0.39697 0.00069
|
|
2 13 -0.10202 -0.00050
|
|
3 4 0.31824 0.00055
|
|
3 5 0.27870 0.00048
|
|
4 4 0.41018 0.00071
|
|
4 5 0.35672 0.00062
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.31054048E-08 0.14619249E-08
|
|
1 2 -0.38662929E-08 -0.16108687E-08
|
|
1 3 0.56505313E-04 0.57004717E-04
|
|
1 4 -0.74850934E-03 -0.75521036E-03
|
|
1 5 -0.27627452E-04 -0.27869063E-04
|
|
1 6 -0.10823579E-09 0.50761043E-09
|
|
1 7 -0.36838035E-08 -0.42620542E-08
|
|
1 8 0.93809400E-03 0.18457161E-04
|
|
1 9 0.99700678E-02 0.19588664E-03
|
|
1 10 0.36616290E-02 0.71939882E-04
|
|
1 11 -0.21681191E-02 -0.67862219E-03
|
|
1 12 -0.12555175E-02 -0.39296221E-03
|
|
1 13 -0.14246720E-02 -0.44590688E-03
|
|
1 14 0.79394224E-07 -0.22318757E-08
|
|
1 15 -0.34671685E-07 -0.30269058E-08
|
|
2 1 0.12673305E-01 0.48205909E-03
|
|
2 2 -0.49650285E-01 -0.67349436E-03
|
|
2 3 0.39931971E+00 0.69406961E-03
|
|
2 4 -0.39468037E+00 -0.68596134E-03
|
|
2 5 0.39696553E+00 0.68999501E-03
|
|
2 6 0.29738369E-01 0.12854904E-03
|
|
2 7 -0.96852063E-05 -0.14198509E-06
|
|
2 8 -0.12666762E-01 -0.14212615E-03
|
|
2 9 -0.17210901E-01 -0.19306173E-03
|
|
2 10 -0.59789027E-01 -0.67085021E-03
|
|
2 11 -0.32849025E-01 -0.16081359E-03
|
|
2 12 0.22932037E-01 0.11240536E-03
|
|
2 13 -0.10201661E+00 -0.49966157E-03
|
|
2 14 -0.62826362E-02 -0.55594012E-03
|
|
2 15 -0.43826985E-02 -0.10380833E-03
|
|
3 1 0.94954632E-02 0.36118115E-03
|
|
3 2 -0.37200107E-01 -0.50462031E-03
|
|
3 3 0.36209481E-01 0.62952862E-04
|
|
3 4 0.31823652E+00 0.55309983E-03
|
|
3 5 0.27869956E+00 0.48441771E-03
|
|
3 6 0.21757427E-01 0.94048880E-04
|
|
3 7 0.53019822E-01 0.22937099E-03
|
|
3 8 0.10633767E-01 0.11930167E-03
|
|
3 9 0.35625378E-01 0.39971555E-03
|
|
3 10 -0.12440220E-01 -0.13963180E-03
|
|
3 11 0.59341382E-01 0.29059392E-03
|
|
3 12 0.30157861E-01 0.14773194E-03
|
|
3 13 -0.12223720E-01 -0.60345146E-04
|
|
3 14 -0.47527705E-02 -0.41752759E-03
|
|
3 15 -0.31855695E-02 -0.75901154E-04
|
|
4 1 0.55413915E-02 0.21078080E-03
|
|
4 2 -0.21709809E-01 -0.29447989E-03
|
|
4 3 0.53883935E-01 0.93671715E-04
|
|
4 4 0.41018215E+00 0.71289987E-03
|
|
4 5 0.35671591E+00 0.62001929E-03
|
|
4 6 0.12186591E-01 0.52678635E-04
|
|
4 7 -0.41205712E-01 -0.17826321E-03
|
|
4 8 0.13015919E-01 0.14601471E-03
|
|
4 9 0.45970298E-01 0.51576222E-03
|
|
4 10 -0.16169288E-01 -0.18143690E-03
|
|
4 11 0.75789587E-01 0.37120050E-03
|
|
4 12 0.39863325E-01 0.19513295E-03
|
|
4 13 -0.15730995E-01 -0.76747396E-04
|
|
4 14 -0.27045314E-02 -0.24209073E-03
|
|
4 15 -0.19085542E-02 -0.45884939E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 8 -th eigen state. The transition energy is: 0.78276876
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00005; Y -0.00005
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99470; Y -0.00001 total 0.99469 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.28467648E-02 0.12169027E-06 0.27645925E-07 0.28466155E-02
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 4 -0.54116 -0.00094
|
|
3 3 0.48878 0.00085
|
|
3 4 -0.21335 -0.00037
|
|
3 5 -0.28424 -0.00049
|
|
4 3 -0.33399 -0.00058
|
|
4 4 -0.37040 -0.00064
|
|
4 5 0.20605 0.00036
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.10918071E-09 0.26063815E-09
|
|
1 2 0.31518543E-09 -0.17917750E-09
|
|
1 3 0.38774093E-03 0.39077384E-03
|
|
1 4 0.54933614E-05 0.55376269E-05
|
|
1 5 0.64435216E-03 0.64937204E-03
|
|
1 6 -0.20289063E-07 0.21585291E-09
|
|
1 7 -0.25101045E-07 -0.10068884E-07
|
|
1 8 -0.41743151E-04 -0.82554074E-06
|
|
1 9 -0.36724038E-02 -0.72173491E-04
|
|
1 10 0.10010237E-01 0.19672442E-03
|
|
1 11 0.86133915E-03 0.26958178E-03
|
|
1 12 0.12771093E-02 0.39966619E-03
|
|
1 13 -0.24364428E-02 -0.76249068E-03
|
|
1 14 -0.61853055E-07 -0.39620772E-08
|
|
1 15 -0.38902603E-07 -0.19921445E-08
|
|
2 1 0.10525962E-01 0.40037025E-03
|
|
2 2 -0.41236119E-01 -0.55937150E-03
|
|
2 3 0.44713217E-01 0.77719012E-04
|
|
2 4 -0.54116090E+00 -0.94058099E-03
|
|
2 5 -0.14102381E-01 -0.24507240E-04
|
|
2 6 -0.47982049E-01 -0.20739746E-03
|
|
2 7 -0.11260906E-05 0.38046555E-08
|
|
2 8 -0.44376398E-02 -0.49779954E-04
|
|
2 9 -0.46667853E-01 -0.52355822E-03
|
|
2 10 -0.17830090E-01 -0.20004520E-03
|
|
2 11 -0.64823134E-01 -0.31756462E-03
|
|
2 12 -0.37184360E-01 -0.18224797E-03
|
|
2 13 -0.43731243E-01 -0.21423110E-03
|
|
2 14 -0.52095131E-02 -0.46148583E-03
|
|
2 15 0.70755427E-02 0.16766444E-03
|
|
3 1 -0.80374781E-02 -0.30571717E-03
|
|
3 2 0.31487386E-01 0.42712787E-03
|
|
3 3 0.48878140E+00 0.84954070E-03
|
|
3 4 -0.21335041E+00 -0.37081785E-03
|
|
3 5 -0.28424397E+00 -0.49403557E-03
|
|
3 6 0.37300232E-01 0.16122615E-03
|
|
3 7 0.12860727E-03 0.56011546E-06
|
|
3 8 -0.52288529E-01 -0.58660530E-03
|
|
3 9 -0.17980442E-01 -0.20172683E-03
|
|
3 10 -0.74954567E-02 -0.84098153E-04
|
|
3 11 -0.81889912E-01 -0.40110265E-03
|
|
3 12 0.50592957E-01 0.24782990E-03
|
|
3 13 -0.37384258E-02 -0.18311265E-04
|
|
3 14 0.39803438E-02 0.35246358E-03
|
|
3 15 -0.55398422E-02 -0.13168855E-03
|
|
4 1 -0.10300497E-01 -0.39179421E-03
|
|
4 2 0.40352795E-01 0.54739003E-03
|
|
4 3 -0.33398857E+00 -0.58050105E-03
|
|
4 4 -0.37039931E+00 -0.64378293E-03
|
|
4 5 0.20605070E+00 0.35813429E-03
|
|
4 6 0.48097634E-01 0.20789564E-03
|
|
4 7 -0.54448580E-03 -0.23427840E-05
|
|
4 8 0.36073943E-01 0.40471446E-03
|
|
4 9 -0.32264315E-01 -0.36196847E-03
|
|
4 10 -0.11847310E-01 -0.13291886E-03
|
|
4 11 -0.77125433E-03 -0.38304691E-05
|
|
4 12 -0.75945386E-01 -0.37213213E-03
|
|
4 13 -0.40387072E-01 -0.19788948E-03
|
|
4 14 0.51047476E-02 0.45184712E-03
|
|
4 15 -0.72112269E-02 -0.17209438E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 9 -th eigen state. The transition energy is: 0.78279693
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00005; Y -0.00005
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99453; Y -0.00001 total 0.99452 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.30179820E-02 0.18801709E-02 0.11377793E-02 0.31851832E-07
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 3 -0.33757 -0.00061
|
|
2 4 -0.13433 -0.00024
|
|
2 5 0.20464 0.00037
|
|
3 3 0.55232 0.00094
|
|
3 4 0.10890 0.00021
|
|
3 5 0.31032 0.00053
|
|
4 3 0.12708 0.00023
|
|
4 4 0.14099 0.00023
|
|
4 5 -0.57545 -0.00099
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.30942134E-08 -0.12802246E-08
|
|
1 2 0.31807221E-08 0.13967646E-08
|
|
1 3 0.83711074E-03 0.65313204E-03
|
|
1 4 0.81805258E-04 0.63775339E-04
|
|
1 5 -0.50449291E-03 -0.39359299E-03
|
|
1 6 0.19984144E-07 0.88356527E-09
|
|
1 7 0.55115663E-08 -0.58320836E-09
|
|
1 8 0.10705299E-01 0.24872111E-03
|
|
1 9 -0.90221109E-03 -0.20928512E-04
|
|
1 10 -0.28628898E-03 -0.66374641E-05
|
|
1 11 -0.17519912E-02 -0.52988500E-03
|
|
1 12 0.23378702E-02 0.70705828E-03
|
|
1 13 0.60601864E-03 0.18327712E-03
|
|
1 14 -0.46423186E-07 0.43583131E-08
|
|
1 15 0.28985447E-06 0.12337933E-07
|
|
2 1 0.32442597E-02 0.12090408E-03
|
|
2 2 -0.12189918E-01 -0.16975915E-03
|
|
2 3 -0.33757449E+00 -0.60888011E-03
|
|
2 4 -0.13433318E+00 -0.24230920E-03
|
|
2 5 0.20463577E+00 0.36910552E-03
|
|
2 6 0.76019809E-02 0.32408032E-04
|
|
2 7 -0.19849848E-01 -0.96213402E-04
|
|
2 8 0.36250070E-01 0.40960214E-03
|
|
2 9 -0.11798858E-01 -0.13334652E-03
|
|
2 10 -0.42052121E-02 -0.47451639E-04
|
|
2 11 0.25621672E-01 0.13411419E-03
|
|
2 12 -0.57173142E-01 -0.29932546E-03
|
|
2 13 -0.20952881E-01 -0.10903817E-03
|
|
2 14 -0.14589420E-02 -0.13738832E-03
|
|
2 15 -0.12394141E-02 -0.40892508E-04
|
|
3 1 -0.11503294E-01 -0.42868886E-03
|
|
3 2 0.43221322E-01 0.60192955E-03
|
|
3 3 0.55231820E+00 0.94492399E-03
|
|
3 4 0.10890472E+00 0.20637242E-03
|
|
3 5 0.31031550E+00 0.53193772E-03
|
|
3 6 -0.27056218E-01 -0.11533381E-03
|
|
3 7 -0.26200102E-01 -0.11177708E-03
|
|
3 8 -0.26947983E-01 -0.27302123E-03
|
|
3 9 0.26262170E-01 0.28841103E-03
|
|
3 10 -0.41568768E-01 -0.41554180E-03
|
|
3 11 0.53921893E-02 0.35189902E-04
|
|
3 12 0.84662466E-01 0.41941399E-03
|
|
3 13 -0.58146153E-01 -0.27803151E-03
|
|
3 14 0.53571670E-02 0.49704152E-03
|
|
3 15 0.43405759E-02 0.13888593E-03
|
|
4 1 0.12291398E-01 0.45805946E-03
|
|
4 2 -0.46181881E-01 -0.64316320E-03
|
|
4 3 0.12707898E+00 0.22755594E-03
|
|
4 4 0.14099197E+00 0.22966211E-03
|
|
4 5 -0.57545248E+00 -0.99131393E-03
|
|
4 6 0.28249689E-01 0.12042207E-03
|
|
4 7 -0.34146417E-01 -0.14568930E-03
|
|
4 8 -0.35997563E-01 -0.37954063E-03
|
|
4 9 -0.14121887E-02 -0.26836722E-04
|
|
4 10 0.38841086E-01 0.39077054E-03
|
|
4 11 -0.46024355E-01 -0.23454809E-03
|
|
4 12 0.29564426E-01 0.14609954E-03
|
|
4 13 0.80016431E-01 0.38899566E-03
|
|
4 14 -0.56372923E-02 -0.52822227E-03
|
|
4 15 -0.46834740E-02 -0.15011636E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 10 -th eigen state. The transition energy is: 0.78458160
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00002; Y -0.00002
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99561; Y -0.00001 total 0.99560 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.22390276E-09 0.12808278E-09 0.93219195E-10 0.26007909E-11
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 3 -0.43897 -0.00087
|
|
2 5 0.33888 0.00067
|
|
3 3 -0.17901 -0.00035
|
|
3 4 -0.53185 -0.00105
|
|
4 3 -0.39026 -0.00077
|
|
4 4 0.40519 0.00080
|
|
4 5 0.15005 0.00030
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.32917310E-09 0.15471157E-09
|
|
1 2 -0.12322725E-06 -0.40041575E-08
|
|
1 3 -0.12869064E-07 -0.49662196E-08
|
|
1 4 0.89335936E-07 -0.59063505E-08
|
|
1 5 -0.95395000E-07 -0.33689441E-08
|
|
1 6 -0.78371812E-03 -0.17578243E-04
|
|
1 7 0.60384449E-02 0.13549349E-03
|
|
1 8 0.23857719E-06 0.63218902E-08
|
|
1 9 0.44464405E-06 0.17176978E-07
|
|
1 10 -0.66916429E-06 -0.18049588E-07
|
|
1 11 0.34892507E-06 0.71407294E-08
|
|
1 12 0.36530618E-06 0.60023895E-08
|
|
1 13 -0.10095900E-04 -0.30573564E-06
|
|
1 14 -0.28369378E-04 -0.85589590E-06
|
|
1 15 0.54047003E-03 0.16261161E-04
|
|
2 1 -0.82732780E-08 0.10191158E-09
|
|
2 2 -0.13279198E-07 -0.11984072E-08
|
|
2 3 -0.43896530E+00 -0.86770814E-03
|
|
2 4 -0.57312282E-02 -0.11340336E-04
|
|
2 5 0.33887627E+00 0.66984082E-03
|
|
2 6 0.91769494E-06 0.31329250E-08
|
|
2 7 -0.13486722E-05 -0.21759759E-08
|
|
2 8 -0.11511213E-01 0.39161995E-04
|
|
2 9 -0.27329555E-03 0.92481085E-06
|
|
2 10 0.12755743E-02 -0.43332065E-05
|
|
2 11 0.66170405E-01 0.79138427E-03
|
|
2 12 -0.68519258E-01 -0.81951823E-03
|
|
2 13 -0.25998885E-01 -0.31094535E-03
|
|
2 14 0.41265707E-05 0.57087444E-07
|
|
2 15 0.30455658E-04 0.38339322E-06
|
|
3 1 0.22555658E-08 -0.11998100E-09
|
|
3 2 0.53618262E-07 0.62584145E-09
|
|
3 3 -0.17900627E+00 -0.35384899E-03
|
|
3 4 -0.53184820E+00 -0.10513057E-02
|
|
3 5 0.55754957E-01 0.11021367E-03
|
|
3 6 0.11093202E-05 0.23525417E-08
|
|
3 7 -0.90676256E-06 -0.45603246E-08
|
|
3 8 -0.37489933E-02 0.12747650E-04
|
|
3 9 0.10794049E-01 -0.36712871E-04
|
|
3 10 0.28672546E-02 -0.97493749E-05
|
|
3 11 -0.47873481E-01 -0.57256123E-03
|
|
3 12 -0.75220747E-01 -0.89967361E-03
|
|
3 13 -0.46156488E-01 -0.55204554E-03
|
|
3 14 -0.80878400E-05 -0.11300905E-06
|
|
3 15 0.46122304E-04 0.59348939E-06
|
|
4 1 -0.13002339E-07 -0.28971859E-09
|
|
4 2 0.28756037E-07 0.14403008E-08
|
|
4 3 -0.39026298E+00 -0.77145071E-03
|
|
4 4 0.40519349E+00 0.80096283E-03
|
|
4 5 0.15005009E+00 0.29659557E-03
|
|
4 6 0.24889366E-07 -0.97285691E-09
|
|
4 7 0.66159836E-06 0.36672436E-08
|
|
4 8 -0.86345511E-02 0.29381168E-04
|
|
4 9 -0.74055370E-02 0.25197589E-04
|
|
4 10 -0.43041782E-02 0.14647006E-04
|
|
4 11 0.94402613E-01 0.11291111E-02
|
|
4 12 -0.24003723E-01 -0.28710335E-03
|
|
4 13 0.35477884E-01 0.42435006E-03
|
|
4 14 -0.48191890E-05 -0.71818626E-07
|
|
4 15 -0.20616224E-04 -0.25989254E-06
|
|
|
|
**************
|
|
|
|
Now generate the eigenvalues list...
|
|
Now generate the spectrum plot file...
|
|
Finished linear response calculation...
|
|
|
|
lr_dav_main : 2.62s CPU 2.67s WALL ( 1 calls)
|
|
read_wf : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
lr_solve_e : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
calc_residue : 0.07s CPU 0.07s WALL ( 5 calls)
|
|
expan_basis : 0.26s CPU 0.26s WALL ( 4 calls)
|
|
matrix : 0.01s CPU 0.01s WALL ( 5 calls)
|
|
mGS_orth : 0.24s CPU 0.24s WALL ( 12 calls)
|
|
mGS_orth_pp : 0.01s CPU 0.01s WALL ( 12 calls)
|
|
one_step : 2.17s CPU 2.18s WALL ( 5 calls)
|
|
|
|
lr_apply : 1.97s CPU 1.99s WALL ( 152 calls)
|
|
lr_apply_int : 1.63s CPU 1.64s WALL ( 76 calls)
|
|
lr_apply_no : 0.34s CPU 0.34s WALL ( 76 calls)
|
|
|
|
h_psi : 0.20s CPU 0.20s WALL ( 152 calls)
|
|
lr_calc_dens : 0.30s CPU 0.30s WALL ( 76 calls)
|
|
lr_dv_setup : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
dv_of_drho : 0.96s CPU 0.96s WALL ( 76 calls)
|
|
interaction : 0.25s CPU 0.25s WALL ( 76 calls)
|
|
lr_dot : 0.17s CPU 0.16s WALL ( 22730 calls)
|
|
ortho : 0.01s CPU 0.01s WALL ( 155 calls)
|
|
lr_ortho : 0.00s CPU 0.00s WALL ( 136 calls)
|
|
|
|
lr_exx_int : 0.21s CPU 0.22s WALL ( 152 calls)
|
|
lr_exx_noint : 0.23s CPU 0.24s WALL ( 76 calls)
|
|
|
|
US routines
|
|
lr_dot_us : 0.33s CPU 0.33s WALL ( 22730 calls)
|
|
lr_sm1_psi : 0.00s CPU 0.00s WALL ( 152 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.01s WALL ( 153 calls)
|
|
fft : 0.51s CPU 0.54s WALL ( 771 calls)
|
|
fftc : 0.29s CPU 0.29s WALL ( 4264 calls)
|
|
fftw : 0.31s CPU 0.31s WALL ( 1074 calls)
|
|
fftcw : 0.06s CPU 0.07s WALL ( 918 calls)
|
|
interpolate : 0.01s CPU 0.00s WALL ( 76 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Parallel routines
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxenergy : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
|
|
turboTDDFT : 2.62s CPU 2.67s WALL
|
|
|
|
|
|
This run was terminated on: 16: 9:23 7Sep2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|