mirror of https://gitlab.com/QEF/q-e.git
1277 lines
59 KiB
Plaintext
1277 lines
59 KiB
Plaintext
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Program turboTDDFT v.6.3 starts on 6Sep2018 at 11:35:56
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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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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file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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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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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 0.638993867895
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2 3 1 0.638994040501
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3 2 1 0.638994188019
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4 4 2 0.733877252088
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5 3 2 0.733877424694
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6 2 2 0.733877572212
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7 4 3 0.748281074316
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8 4 4 0.748281228632
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9 3 3 0.748281246922
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10 4 5 0.748281281257
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11 2 3 0.748281394440
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12 3 4 0.748281401239
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13 3 5 0.748281453863
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14 2 4 0.748281548756
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15 2 5 0.748281601381
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16 4 6 0.759398545352
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17 4 7 0.759398668901
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18 3 6 0.759398717959
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19 3 7 0.759398841508
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20 2 6 0.759398865476
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21 2 7 0.759398989025
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22 4 8 0.812714159427
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23 4 9 0.812714202749
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24 3 8 0.812714332034
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25 3 9 0.812714375356
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26 4 10 0.812714433423
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27 2 8 0.812714479551
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28 2 9 0.812714522873
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29 3 10 0.812714606029
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30 2 10 0.812714753546
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31 4 11 0.843235511882
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32 3 11 0.843235684488
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33 2 11 0.843235832006
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34 4 12 0.843236516326
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35 3 12 0.843236688932
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36 4 13 0.843236770029
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37 2 12 0.843236836450
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38 3 13 0.843236942635
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39 2 13 0.843237090153
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40 4 14 0.851929258625
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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 0.2 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 : 0.6430774531
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20 Transition energy 2 : 0.6430779249
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20 Transition energy 3 : 0.6430818638
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20 Transition energy 4 : 0.7399015408
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20 Transition energy 5 : 0.7399018758
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20 Transition energy 6 : 0.7399022776
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20 Transition energy 7 : 0.7461986463
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20 Transition energy 8 : 0.7461989509
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20 Transition energy 9 : 0.7462005438
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20 Transition energy 10 : 0.7464248356
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Residue(Squared modulus): 1 0.0101660 0.0000000
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Residue(Squared modulus): 2 0.0101666 0.0000000
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Residue(Squared modulus): 3 0.0101744 0.0000000
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Residue(Squared modulus): 4 0.0115141 0.0000000
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Residue(Squared modulus): 5 0.0115136 0.0000000
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Residue(Squared modulus): 6 0.0115154 0.0000000
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Residue(Squared modulus): 7 0.0064509 0.0000000
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Residue(Squared modulus): 8 0.0064525 0.0000001
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Residue(Squared modulus): 9 0.0064533 0.0000000
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Residue(Squared modulus): 10 0.0016604 0.0000000
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Largest residue: 0.011515398761
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total cpu time spent up to now is 0.3 secs
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==============================
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Davidson iteration: 2
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num of basis: 30 total built basis: 30
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30 Transition energy 1 : 0.6413482627
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30 Transition energy 2 : 0.6413486011
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30 Transition energy 3 : 0.6413506435
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30 Transition energy 4 : 0.7378005442
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30 Transition energy 5 : 0.7378011085
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30 Transition energy 6 : 0.7378030897
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30 Transition energy 7 : 0.7452989785
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30 Transition energy 8 : 0.7452993940
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30 Transition energy 9 : 0.7453010653
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30 Transition energy 10 : 0.7460526292
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Residue(Squared modulus): 1 0.0008555 0.0005539
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Residue(Squared modulus): 2 0.0008557 0.0005540
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Residue(Squared modulus): 3 0.0008604 0.0005513
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Residue(Squared modulus): 4 0.0010748 0.0010134
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Residue(Squared modulus): 5 0.0010750 0.0010136
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Residue(Squared modulus): 6 0.0010744 0.0010099
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Residue(Squared modulus): 7 0.0001751 0.0003328
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Residue(Squared modulus): 8 0.0001751 0.0003344
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Residue(Squared modulus): 9 0.0001756 0.0003346
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Residue(Squared modulus): 10 0.0000976 0.0003193
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Largest residue: 0.001074977770
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total cpu time spent up to now is 0.5 secs
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==============================
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Davidson iteration: 3
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num of basis: 49 total built basis: 49
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49 Transition energy 1 : 0.6411959756
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49 Transition energy 2 : 0.6411962785
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49 Transition energy 3 : 0.6411968477
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49 Transition energy 4 : 0.7375427730
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49 Transition energy 5 : 0.7375430738
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49 Transition energy 6 : 0.7375483606
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49 Transition energy 7 : 0.7452255977
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49 Transition energy 8 : 0.7452257247
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49 Transition energy 9 : 0.7452287449
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49 Transition energy 10 : 0.7459827184
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Residue(Squared modulus): 1 0.0000748 0.0001263
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Residue(Squared modulus): 2 0.0000748 0.0001263
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Residue(Squared modulus): 3 0.0000748 0.0001265
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Residue(Squared modulus): 4 0.0001001 0.0002001
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Residue(Squared modulus): 5 0.0001000 0.0002001
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Residue(Squared modulus): 6 0.0001029 0.0001942
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Residue(Squared modulus): 7 0.0000592 0.0000415
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Residue(Squared modulus): 8 0.0000588 0.0000415
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Residue(Squared modulus): 9 0.0000592 0.0000417
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Residue(Squared modulus): 10 0.0001164 0.0000133
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Largest residue: 0.000200116254
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total cpu time spent up to now is 0.8 secs
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==============================
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Davidson iteration: 4
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num of basis: 59 total built basis: 59
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59 Transition energy 1 : 0.6411782081
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59 Transition energy 2 : 0.6411785277
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59 Transition energy 3 : 0.6411791431
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59 Transition energy 4 : 0.7375068451
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59 Transition energy 5 : 0.7375071610
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59 Transition energy 6 : 0.7375116184
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59 Transition energy 7 : 0.7452225349
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59 Transition energy 8 : 0.7452226811
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59 Transition energy 9 : 0.7452256498
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59 Transition energy 10 : 0.7459396614
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Residue(Squared modulus): 1 0.0000226 0.0000146
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Residue(Squared modulus): 2 0.0000227 0.0000147
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Residue(Squared modulus): 3 0.0000264 0.0000164
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Residue(Squared modulus): 4 0.0000286 0.0000287
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Residue(Squared modulus): 5 0.0000288 0.0000287
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Residue(Squared modulus): 6 0.0000405 0.0000305
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Residue(Squared modulus): 7 0.0000439 0.0000334
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Residue(Squared modulus): 8 0.0000437 0.0000334
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Residue(Squared modulus): 9 0.0000462 0.0000354
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Residue(Squared modulus): 10 0.0000312 0.0000586
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Largest residue: 0.000058636590
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================================================================
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Davidson diagonalization has finished in 4 steps.
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the number of current basis is 59
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the number of total basis built is 59
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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 -0.48854490E-06 0.96567601E-06 0.19651426E-06
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1 2 -0.24190073E-05 -0.12756173E-05 0.20135933E-05
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1 3 -0.39356320E-01 -0.35986313E-01 0.21092890E-01
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1 4 0.11850326E-01 -0.37449246E-01 -0.41782536E-01
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1 5 0.39987844E-01 -0.24315380E-01 0.33133338E-01
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1 6 0.56300017E-05 0.24843378E-05 0.28750025E-05
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1 7 0.52994116E-05 -0.33232482E-06 -0.40483004E-06
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1 8 -0.17597725E-01 0.46444733E-01 0.38936740E-01
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1 9 -0.37640802E-01 0.23415917E-01 -0.44911131E-01
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1 10 0.47518347E-01 0.35742771E-01 -0.21158466E-01
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1 11 -0.60230541E-01 -0.40258522E-01 0.34821190E-02
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1 12 -0.40383644E-01 0.59953757E-01 -0.54015984E-02
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1 13 -0.10586208E-03 0.63978619E-02 0.72252213E-01
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1 14 0.77260673E-05 0.28669149E-04 0.21373318E-04
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1 15 -0.21071639E-04 -0.25833329E-04 0.45282127E-04
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2 1 -0.30868498E+00 0.18819849E+00 0.25276457E+00
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2 2 -0.24918473E+00 0.15201861E+00 0.20410241E+00
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2 3 0.15816892E-01 0.50959505E-01 -0.11457291E-01
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2 4 0.53716207E-01 -0.49204976E-01 -0.42711576E-01
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2 5 -0.31187765E-03 0.38175513E-03 -0.46522140E-01
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2 6 -0.16654519E+00 -0.52226707E-01 -0.66278326E-01
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2 7 -0.29319963E-02 0.87079709E-01 -0.11924953E+00
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2 8 0.40026468E+00 -0.34565548E+00 -0.37041371E+00
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2 9 -0.53064217E-01 0.91473667E-01 -0.30033351E+00
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2 10 0.10604405E+00 0.38918302E+00 -0.43854132E-01
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2 11 -0.15750736E-02 -0.27946782E-02 0.16667890E-03
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2 12 0.26937517E-02 -0.10928509E-02 -0.41763715E-02
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2 13 0.37698736E-02 -0.25600005E-02 -0.17311968E-03
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2 14 -0.18161558E+00 0.11221061E+00 0.14967441E+00
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2 15 -0.91551661E-01 0.53279499E-01 -0.14735782E+00
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3 1 -0.52996379E-01 0.31775989E+00 -0.30133413E+00
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3 2 -0.42787415E-01 0.25666233E+00 -0.24333475E+00
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3 3 -0.54330117E-01 -0.33270209E-01 0.32831647E-01
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3 4 0.61709670E-02 0.42787660E-02 -0.17845008E-01
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3 5 -0.55301355E-01 0.42728964E-01 -0.43322910E-01
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3 6 -0.28600708E-01 -0.88195506E-01 0.79011103E-01
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3 7 -0.47900840E-03 0.14696964E+00 0.14223860E+00
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3 8 -0.33955672E-01 0.68085100E-01 -0.16903811E+00
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3 9 -0.44772113E+00 0.28801932E+00 -0.27704549E+00
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3 10 -0.36712532E+00 -0.27699070E+00 0.27715959E+00
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3 11 0.21706594E-02 0.29196168E-02 -0.28238463E-02
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3 12 -0.32469350E-02 0.27102576E-02 -0.26030288E-02
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3 13 0.37712920E-02 0.93056838E-03 0.23812219E-04
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3 14 -0.31201188E-01 0.18964267E+00 -0.17851316E+00
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3 15 -0.15548948E-01 0.90897432E-01 0.17557305E+00
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4 1 -0.31065629E+00 -0.24120645E+00 -0.19975435E+00
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4 2 -0.25076904E+00 -0.19480081E+00 -0.16129910E+00
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4 3 -0.65267994E-02 -0.40311798E-02 -0.63985089E-01
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4 4 -0.54308881E-01 -0.32876518E-01 -0.27156620E-01
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4 5 0.97247132E-02 0.56602347E-01 0.64788118E-02
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4 6 -0.16768054E+00 0.66903595E-01 0.52322142E-01
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4 7 -0.29379744E-02 -0.11160409E+00 0.94266874E-01
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4 8 -0.39185412E+00 -0.18019930E+00 -0.21367984E+00
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4 9 0.12940492E+00 0.45061024E+00 0.37784247E-01
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4 10 -0.42793498E-01 -0.61221463E-01 -0.47361407E+00
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4 11 0.10298662E-02 0.19003689E-02 0.44683727E-02
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4 12 -0.97898665E-03 0.11400925E-02 -0.13042280E-02
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4 13 -0.15303055E-02 -0.46377030E-02 -0.18222345E-03
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4 14 -0.18299486E+00 -0.14406383E+00 -0.11841291E+00
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4 15 -0.92411772E-01 -0.69383532E-01 0.11651083E+00
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! The 1 -th eigen state. The transition energy is: 0.64117821
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The two digitals below indicate the importance of doing beyong TDA:
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Components: X 1.00018; Y -0.00018
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In the occ-virt project subspace the total Fxy is:
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X 0.99910; Y -0.00003 total 0.99907 / 1.00000
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The Chi_i_i is Total 1 2 3
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0.32258110E-01 0.16512840E-01 0.10299363E-01 0.54459071E-02
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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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4 1 0.99708 -0.00170
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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 0.12040516E-06 0.32723896E-07
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1 2 0.17770434E-06 0.44425894E-07
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1 3 -0.24379732E-02 -0.91130558E-03
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1 4 -0.18267536E-02 -0.68337509E-03
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1 5 0.17449815E-02 0.65238761E-03
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1 6 -0.72529463E-06 -0.45978451E-06
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1 7 -0.20189046E-06 -0.16620400E-06
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1 8 -0.23170591E-02 -0.82542696E-03
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1 9 0.25108616E-02 0.89351789E-03
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1 10 -0.35543843E-02 -0.12663541E-02
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1 11 -0.27514737E-02 -0.11273328E-02
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1 12 0.11983472E-03 0.49138387E-04
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1 13 0.14219367E-02 0.58277609E-03
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1 14 -0.28756197E-06 -0.11024508E-06
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1 15 -0.21296215E-05 -0.10089607E-05
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2 1 0.24057205E-01 -0.41003386E-04
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2 2 -0.10869147E-02 -0.73349682E-04
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2 3 0.83584750E-04 0.64737062E-05
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2 4 -0.16963997E-04 -0.14077265E-05
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2 5 -0.43987324E-04 -0.33578530E-05
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2 6 0.79172300E-02 0.66824506E-03
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2 7 0.79013039E-04 0.10148197E-05
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2 8 -0.11403728E-03 -0.14405128E-04
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2 9 -0.19725293E-03 -0.30080867E-04
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2 10 0.49564214E-03 0.75353094E-04
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2 11 0.86224182E-03 0.44773385E-04
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2 12 0.29051637E-03 0.16013468E-04
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2 13 0.11795384E-03 0.76631015E-05
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2 14 -0.56428236E-03 -0.80181815E-04
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2 15 0.16923127E-02 0.19203951E-03
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3 1 -0.40371272E-01 0.68875171E-04
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3 2 0.18222264E-02 0.12276586E-03
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3 3 -0.10406840E-03 -0.80043401E-05
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3 4 -0.18247715E-05 -0.18510505E-06
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3 5 -0.77866049E-04 -0.59789808E-05
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3 6 0.17036905E-02 0.14374085E-03
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3 7 -0.63534722E-02 -0.53615675E-03
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3 8 -0.96891332E-04 -0.15699304E-04
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3 9 -0.47608532E-03 -0.75849687E-04
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3 10 -0.54208432E-03 -0.84760050E-04
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3 11 -0.69720747E-03 -0.33465983E-04
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3 12 0.75024432E-03 0.35005639E-04
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3 13 -0.72368763E-03 -0.38231860E-04
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3 14 0.89896322E-03 0.13323346E-03
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3 15 -0.19890720E-02 -0.22954401E-03
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4 1 0.99708241E+00 -0.17006585E-02
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4 2 -0.45022418E-01 -0.30349795E-02
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4 3 -0.77564379E-04 -0.61111311E-05
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4 4 -0.16150156E-03 -0.12502953E-04
|
|
4 5 0.99130976E-04 0.75924034E-05
|
|
4 6 0.27255928E-02 0.22998701E-03
|
|
4 7 0.11856603E-02 0.99989207E-04
|
|
4 8 -0.83373861E-03 -0.13087466E-03
|
|
4 9 0.64504195E-03 0.10259153E-03
|
|
4 10 -0.45799533E-03 -0.69732889E-04
|
|
4 11 -0.12432965E-02 -0.63774065E-04
|
|
4 12 0.31952613E-03 0.17284130E-04
|
|
4 13 0.14777285E-02 0.77210709E-04
|
|
4 14 -0.22560312E-01 -0.32999654E-02
|
|
4 15 0.10080542E-02 0.11041973E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 2 -th eigen state. The transition energy is: 0.64117853
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00018; Y -0.00018
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99910; Y -0.00003 total 0.99907 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.32258052E-01 0.15711793E-01 0.11844180E-01 0.47020780E-02
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 1 0.96389 -0.00164
|
|
3 1 0.25910 -0.00044
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.32814892E-06 -0.15389628E-06
|
|
1 2 -0.29333752E-06 -0.13030667E-06
|
|
1 3 -0.83946461E-03 -0.31159099E-03
|
|
1 4 0.28726517E-02 0.10735574E-02
|
|
1 5 0.18363794E-02 0.68555315E-03
|
|
1 6 0.13113984E-05 0.11026882E-05
|
|
1 7 -0.17221198E-06 0.10131160E-06
|
|
1 8 0.43207037E-02 0.15377666E-02
|
|
1 9 0.18201779E-02 0.64744985E-03
|
|
1 10 -0.15280433E-02 -0.54646129E-03
|
|
1 11 -0.80928592E-03 -0.32997674E-03
|
|
1 12 -0.26696752E-02 -0.10935060E-02
|
|
1 13 -0.13500003E-02 -0.55292993E-03
|
|
1 14 0.47859207E-06 0.14857992E-06
|
|
1 15 0.36435488E-05 0.18407277E-05
|
|
2 1 0.96389158E+00 -0.16440734E-02
|
|
2 2 -0.43524067E-01 -0.29340002E-02
|
|
2 3 -0.33974855E-04 -0.27945807E-05
|
|
2 4 0.19826703E-03 0.15238643E-04
|
|
2 5 0.39787152E-04 0.29892285E-05
|
|
2 6 0.26689905E-02 0.22530828E-03
|
|
2 7 0.37738082E-03 0.14771975E-04
|
|
2 8 0.11156746E-02 0.17602827E-03
|
|
2 9 0.46665018E-04 0.13330722E-04
|
|
2 10 -0.25589523E-03 -0.35253114E-04
|
|
2 11 -0.15115378E-03 -0.13227131E-04
|
|
2 12 -0.13851984E-02 -0.66380078E-04
|
|
2 13 -0.14001738E-02 -0.72218596E-04
|
|
2 14 -0.21807896E-01 -0.31898201E-02
|
|
2 15 0.70256134E-03 0.82697073E-04
|
|
3 1 0.25909794E+00 -0.44197431E-03
|
|
3 2 -0.11699656E-01 -0.78866989E-03
|
|
3 3 -0.71397345E-04 -0.55654016E-05
|
|
3 4 0.20069078E-04 0.15305900E-05
|
|
3 5 -0.11344442E-03 -0.87485088E-05
|
|
3 6 -0.15072095E-03 -0.12711526E-04
|
|
3 7 0.64687896E-02 0.54594524E-03
|
|
3 8 0.94934651E-05 0.28839414E-05
|
|
3 9 -0.66332074E-03 -0.10282617E-03
|
|
3 10 -0.35520756E-03 -0.61700010E-04
|
|
3 11 -0.26134089E-03 -0.46809247E-05
|
|
3 12 0.84947733E-03 0.46342385E-04
|
|
3 13 -0.92945628E-03 -0.41719004E-04
|
|
3 14 -0.58537498E-02 -0.85775206E-03
|
|
3 15 0.23618710E-02 0.26717918E-03
|
|
4 1 -0.12765467E-01 0.21805158E-04
|
|
4 2 0.57553880E-03 0.38699705E-04
|
|
4 3 0.54418366E-04 0.42328948E-05
|
|
4 4 -0.19670465E-04 -0.16222407E-05
|
|
4 5 -0.71078608E-04 -0.54341048E-05
|
|
4 6 0.79909402E-02 0.67444906E-03
|
|
4 7 -0.13355334E-02 -0.11254497E-03
|
|
4 8 -0.14276415E-03 -0.26053639E-04
|
|
4 9 -0.34455075E-03 -0.50457351E-04
|
|
4 10 0.34258492E-03 0.55597657E-04
|
|
4 11 0.66488757E-03 0.34909750E-04
|
|
4 12 0.54677467E-03 0.27504078E-04
|
|
4 13 -0.10207480E-03 -0.15224386E-04
|
|
4 14 0.26506586E-03 0.41105490E-04
|
|
4 15 0.11858018E-02 0.12437606E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 3 -th eigen state. The transition energy is: 0.64117914
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00018; Y -0.00018
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99911; Y -0.00003 total 0.99908 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.32241345E-01 0.35642981E-04 0.10106891E-01 0.22098810E-01
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 1 0.25829 -0.00044
|
|
3 1 -0.96313 0.00164
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.25169833E-06 -0.56132140E-07
|
|
1 2 -0.11964340E-06 -0.20943687E-06
|
|
1 3 -0.23922521E-02 -0.90995465E-03
|
|
1 4 0.86116440E-03 0.32754590E-03
|
|
1 5 -0.24421695E-02 -0.92881399E-03
|
|
1 6 -0.23102775E-06 -0.13100875E-06
|
|
1 7 0.38494658E-06 0.30592225E-06
|
|
1 8 0.53448898E-03 0.18816634E-03
|
|
1 9 -0.38463471E-02 -0.13456625E-02
|
|
1 10 -0.30657840E-02 -0.10725543E-02
|
|
1 11 -0.11734247E-02 -0.48494517E-03
|
|
1 12 0.15709892E-02 0.64893646E-03
|
|
1 13 -0.24076166E-02 -0.99475304E-03
|
|
1 14 0.74429567E-06 0.15120329E-06
|
|
1 15 0.33701796E-05 0.12721431E-05
|
|
2 1 0.25829463E+00 -0.44068057E-03
|
|
2 2 -0.11665091E-01 -0.78633395E-03
|
|
2 3 0.87189846E-04 0.66813052E-05
|
|
2 4 0.21583571E-04 0.16519876E-05
|
|
2 5 0.87018534E-04 0.66823588E-05
|
|
2 6 -0.90271023E-03 -0.76191354E-04
|
|
2 7 -0.61456839E-02 -0.11911295E-03
|
|
2 8 0.19775821E-03 0.12308189E-04
|
|
2 9 0.44231259E-03 0.13062911E-04
|
|
2 10 0.38258020E-03 0.95415955E-05
|
|
2 11 0.59466799E-03 0.69100889E-04
|
|
2 12 -0.99314993E-03 -0.11044128E-03
|
|
2 13 0.58744136E-03 0.70952891E-04
|
|
2 14 -0.58633122E-02 -0.86005710E-03
|
|
2 15 -0.23749710E-02 -0.41781766E-03
|
|
3 1 -0.96313221E+00 0.16433488E-02
|
|
3 2 0.43498009E-01 0.29321528E-02
|
|
3 3 -0.11266094E-03 -0.84893879E-05
|
|
3 4 0.43561617E-04 0.34494190E-05
|
|
3 5 0.13392787E-03 0.10333326E-04
|
|
3 6 0.52106491E-02 0.43981953E-03
|
|
3 7 0.15947360E-02 0.13477498E-03
|
|
3 8 0.18509644E-03 -0.83606238E-05
|
|
3 9 0.49594216E-03 -0.17377817E-05
|
|
3 10 -0.52890205E-03 -0.65617218E-05
|
|
3 11 -0.14324289E-02 -0.16790085E-03
|
|
3 12 -0.11624003E-02 -0.13906126E-03
|
|
3 13 0.42038390E-04 0.57045355E-05
|
|
3 14 0.21844552E-01 0.32082772E-02
|
|
3 15 0.17096426E-02 0.25646665E-03
|
|
4 1 -0.45228819E-01 0.77161853E-04
|
|
4 2 0.20432258E-02 0.13777964E-03
|
|
4 3 0.11824451E-03 0.91226520E-05
|
|
4 4 0.53571574E-05 0.43555686E-06
|
|
4 5 0.62027007E-04 0.47690711E-05
|
|
4 6 0.51459209E-03 0.43494544E-04
|
|
4 7 0.63318941E-02 0.53438920E-03
|
|
4 8 0.83853715E-04 -0.56277417E-06
|
|
4 9 0.28806991E-03 -0.11466423E-05
|
|
4 10 0.47130712E-03 0.45520401E-05
|
|
4 11 0.93450434E-03 0.10826960E-03
|
|
4 12 -0.72907557E-03 -0.87693395E-04
|
|
4 13 0.69026202E-03 0.82035061E-04
|
|
4 14 0.10358778E-02 0.15227631E-03
|
|
4 15 0.24803413E-02 0.37539422E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 4 -th eigen state. The transition energy is: 0.73750685
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00016; Y -0.00016
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99869; Y -0.00003 total 0.99866 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.19541485E-01 0.11340857E-01 0.54804184E-02 0.27202098E-02
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
4 2 -0.98823 0.00244
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.97333080E-08 0.70637007E-08
|
|
1 2 -0.10076407E-06 -0.10196992E-07
|
|
1 3 0.35393947E-02 0.10617399E-02
|
|
1 4 0.22722803E-02 0.68133597E-03
|
|
1 5 -0.25727789E-02 -0.77226828E-03
|
|
1 6 0.97132225E-06 0.41687872E-06
|
|
1 7 0.32862342E-06 0.16881133E-06
|
|
1 8 0.28069789E-02 0.80796273E-03
|
|
1 9 -0.36031859E-02 -0.10363473E-02
|
|
1 10 0.51544680E-02 0.14836653E-02
|
|
1 11 0.34723408E-02 0.11878232E-02
|
|
1 12 0.49173701E-04 0.17418473E-04
|
|
1 13 -0.15983266E-02 -0.54671234E-03
|
|
1 14 0.54117930E-06 0.17184032E-06
|
|
1 15 0.23778197E-05 0.87440199E-06
|
|
2 1 -0.39700887E-02 0.28409596E-03
|
|
2 2 -0.92739004E-01 0.22879335E-03
|
|
2 3 -0.27841806E-01 -0.20193197E-03
|
|
2 4 0.88646114E-03 0.65345727E-05
|
|
2 5 0.13901713E-01 0.10076362E-03
|
|
2 6 -0.14737277E-01 -0.21550311E-03
|
|
2 7 0.10192903E-04 0.15326325E-05
|
|
2 8 0.43873620E-03 0.20751316E-04
|
|
2 9 0.28923892E-02 0.15509115E-03
|
|
2 10 -0.75036581E-02 -0.40047879E-03
|
|
2 11 -0.14418579E-02 -0.34019369E-04
|
|
2 12 -0.32407896E-03 -0.88478176E-05
|
|
2 13 -0.65855810E-04 -0.51133305E-05
|
|
2 14 0.37588174E-02 0.27817145E-03
|
|
2 15 -0.17595909E-02 -0.87029343E-04
|
|
3 1 0.14912259E-02 -0.10674637E-03
|
|
3 2 0.34847526E-01 -0.85853970E-04
|
|
3 3 0.37411665E-01 0.27128773E-03
|
|
3 4 -0.22167198E-03 -0.15637728E-05
|
|
3 5 0.28528636E-01 0.20685426E-03
|
|
3 6 -0.32077429E-02 -0.46842198E-04
|
|
3 7 0.10729594E-01 0.15677581E-03
|
|
3 8 0.14634359E-02 0.79987805E-04
|
|
3 9 0.81116117E-02 0.43808866E-03
|
|
3 10 0.89652316E-02 0.48102021E-03
|
|
3 11 0.12368947E-02 0.26612079E-04
|
|
3 12 -0.13439872E-02 -0.26480106E-04
|
|
3 13 0.13035732E-02 0.30449186E-04
|
|
3 14 -0.13855381E-02 -0.10579957E-03
|
|
3 15 0.18602634E-02 0.97443326E-04
|
|
4 1 -0.42305376E-01 0.30275302E-02
|
|
4 2 -0.98822850E+00 0.24372884E-02
|
|
4 3 0.24786086E-01 0.17975928E-03
|
|
4 4 0.55165589E-01 0.40003159E-03
|
|
4 5 -0.31835400E-01 -0.23083610E-03
|
|
4 6 -0.59792368E-02 -0.87283393E-04
|
|
4 7 -0.21412130E-02 -0.31126016E-04
|
|
4 8 0.13143468E-01 0.70773608E-03
|
|
4 9 -0.97332535E-02 -0.52566633E-03
|
|
4 10 0.67014550E-02 0.35906577E-03
|
|
4 11 0.20007726E-02 0.45182008E-04
|
|
4 12 -0.57913626E-03 -0.13825274E-04
|
|
4 13 -0.24944637E-02 -0.60074244E-04
|
|
4 14 0.39797668E-01 0.29739434E-02
|
|
4 15 -0.11554143E-02 -0.54047399E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 5 -th eigen state. The transition energy is: 0.73750716
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00016; Y -0.00016
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99869; Y -0.00003 total 0.99866 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.19542264E-01 0.81974048E-02 0.73456176E-02 0.39992418E-02
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 2 0.96735 -0.00239
|
|
3 2 0.20901 -0.00052
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.46715123E-06 -0.15125487E-06
|
|
1 2 -0.40762923E-06 -0.13132130E-06
|
|
1 3 -0.11130900E-02 -0.33263669E-03
|
|
1 4 0.42640198E-02 0.12782295E-02
|
|
1 5 0.22211286E-02 0.66365417E-03
|
|
1 6 0.22909976E-05 0.12060014E-05
|
|
1 7 0.21502217E-07 0.14533176E-06
|
|
1 8 0.62749346E-02 0.18041202E-02
|
|
1 9 0.20082410E-02 0.57855471E-03
|
|
1 10 -0.20106598E-02 -0.58022067E-03
|
|
1 11 -0.83595879E-03 -0.28441125E-03
|
|
1 12 -0.31912139E-02 -0.10903270E-02
|
|
1 13 -0.19377046E-02 -0.66292631E-03
|
|
1 14 0.84101198E-06 0.23487390E-06
|
|
1 15 0.56025454E-05 0.20981423E-05
|
|
2 1 0.41411195E-01 -0.29635793E-02
|
|
2 2 0.96734894E+00 -0.23858270E-02
|
|
2 3 -0.12608840E-01 -0.91541435E-04
|
|
2 4 0.67409150E-01 0.48888502E-03
|
|
2 5 0.16497896E-01 0.11953663E-03
|
|
2 6 0.37726009E-02 0.55171430E-04
|
|
2 7 0.45085127E-06 0.65088007E-05
|
|
2 8 0.17708827E-01 0.95237157E-03
|
|
2 9 0.12614511E-02 0.71643424E-04
|
|
2 10 -0.41576648E-02 -0.22132327E-03
|
|
2 11 -0.30893436E-03 -0.11448439E-04
|
|
2 12 -0.24544608E-02 -0.55049465E-04
|
|
2 13 -0.23172100E-02 -0.50966943E-04
|
|
2 14 -0.38950239E-01 -0.29110490E-02
|
|
2 15 0.47934295E-03 0.17828735E-04
|
|
3 1 0.89482889E-02 -0.64038846E-03
|
|
3 2 0.20901452E+00 -0.51552139E-03
|
|
3 3 -0.23706966E-01 -0.17194986E-03
|
|
3 4 0.75730152E-02 0.54927720E-04
|
|
3 5 -0.33928410E-01 -0.24603762E-03
|
|
3 6 0.15469802E-04 0.23124527E-06
|
|
3 7 0.12724024E-01 0.18600675E-03
|
|
3 8 0.36197968E-03 0.18836588E-04
|
|
3 9 -0.94540251E-02 -0.51248156E-03
|
|
3 10 -0.53698059E-02 -0.29117962E-03
|
|
3 11 -0.48337831E-03 -0.68672235E-05
|
|
3 12 0.12403692E-02 0.27263730E-04
|
|
3 13 -0.14889539E-02 -0.27300013E-04
|
|
3 14 -0.84026712E-02 -0.62885119E-03
|
|
3 15 0.26694331E-02 0.13841269E-03
|
|
4 1 -0.35707294E-02 0.25555989E-03
|
|
4 2 -0.83412448E-01 0.20564929E-03
|
|
4 3 0.21800044E-01 0.15812200E-03
|
|
4 4 -0.22412270E-02 -0.16376468E-04
|
|
4 5 -0.25092882E-01 -0.18191716E-03
|
|
4 6 0.14248030E-01 0.20834365E-03
|
|
4 7 -0.19651571E-02 -0.28519524E-04
|
|
4 8 -0.12913825E-02 -0.74645416E-04
|
|
4 9 -0.58095707E-02 -0.31176157E-03
|
|
4 10 0.62195248E-02 0.33212549E-03
|
|
4 11 0.13439248E-02 0.36181735E-04
|
|
4 12 0.82432667E-03 0.15327776E-04
|
|
4 13 -0.26380937E-03 -0.13687912E-04
|
|
4 14 0.33322794E-02 0.25170532E-03
|
|
4 15 0.12862238E-02 0.58536844E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 6 -th eigen state. The transition energy is: 0.73751162
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00016; Y -0.00016
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99869; Y -0.00003 total 0.99866 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.19495367E-01 0.22936872E-05 0.67018982E-02 0.12791175E-01
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 2 -0.20507 0.00051
|
|
3 2 0.97044 -0.00240
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.66599828E-06 0.19911131E-06
|
|
1 2 0.94202322E-06 0.34214962E-06
|
|
1 3 0.32615934E-02 0.99692254E-03
|
|
1 4 -0.10136149E-02 -0.31127249E-03
|
|
1 5 0.35892995E-02 0.10946616E-02
|
|
1 6 0.55150387E-06 0.19342715E-06
|
|
1 7 -0.78354195E-06 -0.31042780E-06
|
|
1 8 -0.45443316E-03 -0.12781638E-03
|
|
1 9 0.55657920E-02 0.15653563E-02
|
|
1 10 0.41381207E-02 0.11623883E-02
|
|
1 11 0.13586246E-02 0.47066894E-03
|
|
1 12 -0.21094827E-02 -0.72845941E-03
|
|
1 13 0.28892651E-02 0.99985070E-03
|
|
1 14 -0.29352114E-06 -0.37359267E-07
|
|
1 15 -0.44993141E-05 -0.13198896E-05
|
|
2 1 -0.87944413E-02 0.62940175E-03
|
|
2 2 -0.20506982E+00 0.50636583E-03
|
|
2 3 -0.30908157E-01 -0.22403181E-03
|
|
2 4 -0.40866057E-02 -0.29635312E-04
|
|
2 5 -0.30076288E-01 -0.21800255E-03
|
|
2 6 0.19919189E-02 0.29113789E-04
|
|
2 7 0.23267492E-02 -0.35775122E-03
|
|
2 8 -0.24433772E-02 -0.11361855E-03
|
|
2 9 -0.77258722E-02 -0.36670100E-03
|
|
2 10 -0.68168986E-02 -0.32297035E-03
|
|
2 11 -0.10316170E-02 -0.68521257E-04
|
|
2 12 0.15917337E-02 0.10536386E-03
|
|
2 13 -0.11580279E-02 -0.73915849E-04
|
|
2 14 0.83112130E-02 0.62228293E-03
|
|
2 15 0.18609415E-02 0.28913874E-03
|
|
3 1 0.41620144E-01 -0.29786603E-02
|
|
3 2 0.97044218E+00 -0.23964173E-02
|
|
3 3 0.36316928E-01 0.26314456E-03
|
|
3 4 -0.13623611E-01 -0.98798917E-04
|
|
3 5 -0.48448527E-01 -0.35117167E-03
|
|
3 6 -0.92702331E-02 -0.13558267E-03
|
|
3 7 -0.23335528E-02 -0.34372477E-04
|
|
3 8 -0.42679080E-02 -0.19243613E-03
|
|
3 9 -0.10111006E-01 -0.47152896E-03
|
|
3 10 0.96997190E-02 0.44999385E-03
|
|
3 11 0.24858765E-02 0.16799215E-03
|
|
3 12 0.21880905E-02 0.14321141E-03
|
|
3 13 -0.14693622E-03 -0.66752292E-05
|
|
3 14 -0.39307509E-01 -0.29436484E-02
|
|
3 15 -0.17038372E-02 -0.15682865E-03
|
|
4 1 0.22933491E-02 -0.16410635E-03
|
|
4 2 0.53464930E-01 -0.13209088E-03
|
|
4 3 -0.39532661E-01 -0.28655029E-03
|
|
4 4 -0.26360843E-02 -0.19131819E-04
|
|
4 5 -0.22221875E-01 -0.16107391E-03
|
|
4 6 -0.11526354E-03 -0.17538352E-05
|
|
4 7 -0.11386563E-01 -0.16640257E-03
|
|
4 8 -0.18328927E-02 -0.86957975E-04
|
|
4 9 -0.58607098E-02 -0.27180586E-03
|
|
4 10 -0.88089336E-02 -0.40913011E-03
|
|
4 11 -0.16095028E-02 -0.10734480E-03
|
|
4 12 0.13423665E-02 0.89581514E-04
|
|
4 13 -0.12022829E-02 -0.82125497E-04
|
|
4 14 -0.21781473E-02 -0.16309114E-03
|
|
4 15 -0.25578703E-02 -0.23641657E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 7 -th eigen state. The transition energy is: 0.74522253
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00008; Y -0.00008
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99915; Y -0.00001 total 0.99915 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.43199368E-02 0.29589901E-02 0.93552700E-03 0.42541964E-03
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 3 0.29866 0.00061
|
|
2 5 -0.13169 -0.00027
|
|
3 3 -0.45052 -0.00092
|
|
3 5 -0.35458 -0.00073
|
|
4 3 -0.24581 -0.00050
|
|
4 4 -0.61824 -0.00127
|
|
4 5 0.32724 0.00067
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.24156063E-06 0.71231900E-07
|
|
1 2 0.26934617E-06 0.10130072E-06
|
|
1 3 0.26655902E-02 0.65804749E-03
|
|
1 4 0.12880706E-02 0.31679332E-03
|
|
1 5 -0.20196682E-02 -0.49958475E-03
|
|
1 6 -0.88057108E-06 -0.18842108E-06
|
|
1 7 -0.25797108E-06 -0.18689246E-06
|
|
1 8 -0.11386893E-02 -0.40109941E-03
|
|
1 9 0.20268697E-02 0.71664123E-03
|
|
1 10 -0.29121383E-02 -0.10290464E-02
|
|
1 11 0.34632636E-02 0.10378557E-02
|
|
1 12 0.37821072E-03 0.11383425E-03
|
|
1 13 -0.13120695E-02 -0.39286211E-03
|
|
1 14 -0.95518541E-06 -0.32649628E-06
|
|
1 15 0.32441705E-06 0.12255702E-06
|
|
2 1 -0.81374519E-03 0.62426088E-04
|
|
2 2 -0.17824603E-01 0.13656877E-03
|
|
2 3 0.29866392E+00 0.61183243E-03
|
|
2 4 0.72781736E-01 0.14924943E-03
|
|
2 5 -0.13169006E+00 -0.26955356E-03
|
|
2 6 0.16659696E-01 0.15691945E-03
|
|
2 7 -0.77814704E-04 -0.34988569E-05
|
|
2 8 0.96945184E-03 0.49824473E-04
|
|
2 9 -0.16101230E-02 -0.74842993E-04
|
|
2 10 0.42053514E-02 0.19745687E-03
|
|
2 11 -0.84399751E-04 0.72215340E-04
|
|
2 12 0.45564479E-04 0.77299568E-05
|
|
2 13 0.65263952E-05 -0.40634760E-05
|
|
2 14 0.21238795E-02 0.17651051E-03
|
|
2 15 0.16504845E-03 -0.61718342E-05
|
|
3 1 0.88084949E-04 -0.66513666E-05
|
|
3 2 0.19013945E-02 -0.14710506E-04
|
|
3 3 -0.45052059E+00 -0.92286571E-03
|
|
3 4 0.13166042E-01 0.27000258E-04
|
|
3 5 -0.35457802E+00 -0.72609554E-03
|
|
3 6 0.36320180E-02 0.34121486E-04
|
|
3 7 -0.10262532E-01 -0.96682765E-04
|
|
3 8 -0.82547253E-03 -0.41143199E-04
|
|
3 9 -0.54625682E-02 -0.26078396E-03
|
|
3 10 -0.57707118E-02 -0.27286003E-03
|
|
3 11 0.43669140E-04 -0.66558409E-04
|
|
3 12 -0.60058246E-04 0.73488718E-04
|
|
3 13 0.64389300E-04 -0.72617413E-04
|
|
3 14 -0.22546000E-03 -0.17985505E-04
|
|
3 15 -0.88230645E-04 0.38158314E-05
|
|
4 1 -0.39674947E-02 0.30454731E-03
|
|
4 2 -0.86948381E-01 0.66690446E-03
|
|
4 3 -0.24581404E+00 -0.50343668E-03
|
|
4 4 -0.61824377E+00 -0.12661710E-02
|
|
4 5 0.32724238E+00 0.67015899E-03
|
|
4 6 0.83064302E-02 0.78221194E-04
|
|
4 7 0.22490417E-02 0.20735058E-04
|
|
4 8 -0.79409405E-02 -0.37529383E-03
|
|
4 9 0.54222438E-02 0.25985751E-03
|
|
4 10 -0.35339672E-02 -0.16814890E-03
|
|
4 11 0.89660040E-04 -0.94143941E-04
|
|
4 12 -0.64791330E-04 0.29552982E-04
|
|
4 13 -0.11311375E-03 0.13055974E-03
|
|
4 14 0.10337488E-01 0.85376246E-03
|
|
4 15 0.10445630E-03 -0.69900703E-05
|
|
|
|
**************
|
|
|
|
|
|
! The 8 -th eigen state. The transition energy is: 0.74522268
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00008; Y -0.00008
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99916; Y -0.00001 total 0.99915 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.43202947E-02 0.13580277E-02 0.18700811E-02 0.10921859E-02
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 3 -0.16917 -0.00035
|
|
2 4 0.75421 0.00155
|
|
2 5 0.20600 0.00042
|
|
3 3 -0.22498 -0.00046
|
|
3 5 -0.33519 -0.00069
|
|
4 3 0.28082 0.00058
|
|
4 5 -0.31536 -0.00065
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.35049530E-06 -0.42644679E-07
|
|
1 2 -0.24539888E-06 -0.40887151E-07
|
|
1 3 0.55755158E-03 0.13593689E-03
|
|
1 4 -0.32640957E-02 -0.80770731E-03
|
|
1 5 -0.13575358E-02 -0.33619512E-03
|
|
1 6 0.68072309E-05 0.13307076E-05
|
|
1 7 0.22743533E-05 0.29958127E-06
|
|
1 8 0.35416365E-02 0.12510496E-02
|
|
1 9 0.82123647E-03 0.29079262E-03
|
|
1 10 -0.81086222E-03 -0.28719288E-03
|
|
1 11 0.46094595E-03 0.13738655E-03
|
|
1 12 0.30452445E-02 0.91397621E-03
|
|
1 13 0.20815372E-02 0.62410613E-03
|
|
1 14 0.87997776E-06 0.35143857E-06
|
|
1 15 0.51017961E-05 0.10476279E-05
|
|
2 1 -0.38946809E-02 0.29887171E-03
|
|
2 2 -0.85330058E-01 0.65454012E-03
|
|
2 3 -0.16917321E+00 -0.34647051E-03
|
|
2 4 0.75421104E+00 0.15451762E-02
|
|
2 5 0.20599737E+00 0.42180460E-03
|
|
2 6 0.23442969E-02 0.22040668E-04
|
|
2 7 -0.21133469E-04 0.39383891E-05
|
|
2 8 0.10600882E-01 0.50083515E-03
|
|
2 9 0.10512291E-02 0.52085212E-04
|
|
2 10 -0.29144530E-02 -0.13610210E-03
|
|
2 11 0.33828040E-04 -0.24784912E-04
|
|
2 12 0.11058697E-03 -0.12705201E-03
|
|
2 13 0.76750874E-04 -0.11361975E-03
|
|
2 14 0.10147975E-01 0.83732886E-03
|
|
2 15 0.26017933E-04 -0.33065544E-05
|
|
3 1 -0.80178204E-03 0.61581070E-04
|
|
3 2 -0.17570038E-01 0.13470242E-03
|
|
3 3 -0.22497642E+00 -0.46081538E-03
|
|
3 4 0.86453159E-01 0.17719428E-03
|
|
3 5 -0.33518530E+00 -0.68649663E-03
|
|
3 6 -0.20673581E-03 -0.19805075E-05
|
|
3 7 0.15336065E-01 0.14442473E-03
|
|
3 8 0.38086340E-03 0.17538523E-04
|
|
3 9 -0.50219692E-02 -0.23953254E-03
|
|
3 10 -0.27121529E-02 -0.12683824E-03
|
|
3 11 0.16937782E-04 -0.21709298E-04
|
|
3 12 -0.15317902E-04 0.58056399E-04
|
|
3 13 0.93036883E-04 -0.63409559E-04
|
|
3 14 0.20968960E-02 0.17216691E-03
|
|
3 15 0.24333530E-03 -0.78941245E-05
|
|
4 1 0.77920798E-03 -0.59867029E-04
|
|
4 2 0.17095225E-01 -0.13098740E-03
|
|
4 3 0.28081837E+00 0.57517407E-03
|
|
4 4 0.42632490E-01 0.87229743E-04
|
|
4 5 -0.31535827E+00 -0.64623294E-03
|
|
4 6 0.14971521E-01 0.14111249E-03
|
|
4 7 -0.22215328E-02 -0.20727965E-04
|
|
4 8 0.12057887E-03 0.45063962E-05
|
|
4 9 -0.40468550E-02 -0.19540054E-03
|
|
4 10 0.42122541E-02 0.19891455E-03
|
|
4 11 -0.31746967E-04 0.83484431E-04
|
|
4 12 -0.59552099E-04 0.32002216E-04
|
|
4 13 0.90206024E-04 -0.22120888E-04
|
|
4 14 -0.20391679E-02 -0.16664364E-03
|
|
4 15 0.42098431E-04 -0.88619523E-05
|
|
|
|
**************
|
|
|
|
|
|
! The 9 -th eigen state. The transition energy is: 0.74522565
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00008; Y -0.00008
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99916; Y -0.00001 total 0.99915 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.43619613E-02 0.32647341E-05 0.15288613E-02 0.28298353E-02
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 3 0.34931 0.00071
|
|
2 5 0.33842 0.00069
|
|
3 3 -0.40134 -0.00082
|
|
3 4 0.15061 0.00031
|
|
3 5 0.55483 0.00114
|
|
4 3 0.44346 0.00091
|
|
4 5 0.25220 0.00052
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.11187495E-06 0.60171985E-07
|
|
1 2 -0.48510228E-07 0.86988080E-07
|
|
1 3 0.23155945E-02 0.55552439E-03
|
|
1 4 -0.69621584E-03 -0.16513740E-03
|
|
1 5 0.26211893E-02 0.62771256E-03
|
|
1 6 -0.16613202E-05 -0.32883952E-06
|
|
1 7 -0.40632818E-06 -0.11320896E-06
|
|
1 8 0.20224800E-03 0.69544366E-04
|
|
1 9 -0.30498168E-02 -0.10526323E-02
|
|
1 10 -0.22023229E-02 -0.75960870E-03
|
|
1 11 0.12768903E-02 0.37808819E-03
|
|
1 12 -0.20901087E-02 -0.61826018E-03
|
|
1 13 0.27790454E-02 0.82048687E-03
|
|
1 14 -0.20226536E-06 0.30470241E-07
|
|
1 15 0.73282609E-06 0.48275686E-06
|
|
2 1 -0.74422151E-03 0.57068898E-04
|
|
2 2 -0.16725759E-01 0.12821610E-03
|
|
2 3 0.34931364E+00 0.71486046E-03
|
|
2 4 0.33864824E-01 0.69442223E-04
|
|
2 5 0.33841669E+00 0.69271121E-03
|
|
2 6 -0.23725399E-02 -0.22365918E-04
|
|
2 7 -0.57525243E-04 0.20619209E-03
|
|
2 8 0.12803666E-02 0.52314366E-04
|
|
2 9 0.44891867E-02 0.18978946E-03
|
|
2 10 0.39595180E-02 0.16869585E-03
|
|
2 11 -0.15829221E-04 0.62215767E-04
|
|
2 12 0.66619084E-04 -0.93895296E-04
|
|
2 13 -0.15288629E-04 0.71404544E-04
|
|
2 14 0.20005637E-02 0.16400624E-03
|
|
2 15 0.13100542E-03 -0.19810350E-03
|
|
3 1 0.38487619E-02 -0.29532892E-03
|
|
3 2 0.86441609E-01 -0.66318412E-03
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3 3 -0.40133951E+00 -0.82133743E-03
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3 4 0.15060943E+00 0.30788613E-03
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3 5 0.55483227E+00 0.11355901E-02
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3 6 0.10085913E-01 0.95102015E-04
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3 7 0.24149797E-02 0.23195556E-04
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3 8 0.25040966E-02 0.10728045E-03
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3 9 0.60007723E-02 0.25173043E-03
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3 10 -0.55713313E-02 -0.23510940E-03
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3 11 0.80919090E-05 -0.14661529E-03
|
|
3 12 -0.24123254E-04 -0.12732285E-03
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3 13 -0.34732372E-04 0.12331399E-04
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3 14 -0.10292403E-01 -0.84776141E-03
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3 15 0.17990730E-03 0.37315699E-04
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|
4 1 0.23676973E-03 -0.18222876E-04
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4 2 0.53222844E-02 -0.40945672E-04
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|
4 3 0.44345642E+00 0.90740849E-03
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4 4 0.35274322E-01 0.72231190E-04
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4 5 0.25220192E+00 0.51625752E-03
|
|
4 6 -0.18932271E-03 -0.18436498E-05
|
|
4 7 0.12448424E-01 0.11727416E-03
|
|
4 8 0.11193313E-02 0.47807872E-04
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|
4 9 0.34185851E-02 0.14533442E-03
|
|
4 10 0.51110713E-02 0.21431177E-03
|
|
4 11 -0.54468715E-05 0.94914316E-04
|
|
4 12 0.11223751E-04 -0.79633861E-04
|
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4 13 -0.13008246E-04 0.66282442E-04
|
|
4 14 -0.63171084E-03 -0.52584170E-04
|
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4 15 0.32262685E-03 0.57431175E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 10 -th eigen state. The transition energy is: 0.74593966
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|
|
|
The two digitals below indicate the importance of doing beyong TDA:
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|
|
|
Components: X 1.00003; Y -0.00003
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|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99932; Y -0.00001 total 0.99931 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
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|
|
0.46632609E-10 0.17572509E-10 0.25820144E-10 0.32399559E-11
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|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
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|
|
|
occ virt FX FY
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|
|
|
2 3 0.41113 0.00064
|
|
2 5 0.26700 0.00042
|
|
3 3 0.20683 0.00032
|
|
3 4 0.66516 0.00104
|
|
4 3 -0.29163 -0.00046
|
|
4 5 -0.41644 -0.00065
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.23052847E-06 0.52624150E-07
|
|
1 2 -0.29470003E-06 -0.12683811E-06
|
|
1 3 -0.15745590E-05 0.44804678E-06
|
|
1 4 0.27039273E-05 -0.46150764E-06
|
|
1 5 -0.71346814E-05 0.68481061E-06
|
|
1 6 0.39153456E-03 0.12350070E-03
|
|
1 7 -0.18441264E-02 -0.58227802E-03
|
|
1 8 0.11262695E-05 -0.50367376E-07
|
|
1 9 0.25567332E-05 -0.72331458E-06
|
|
1 10 -0.11015065E-05 -0.22158525E-06
|
|
1 11 0.15897094E-05 0.42906042E-06
|
|
1 12 -0.19504401E-05 -0.18194871E-05
|
|
1 13 -0.15253059E-04 -0.33762057E-05
|
|
1 14 -0.99007981E-05 -0.34870088E-05
|
|
1 15 -0.13407576E-02 -0.46891263E-03
|
|
2 1 -0.11670447E-05 0.70666301E-07
|
|
2 2 -0.92155503E-05 -0.39498952E-07
|
|
2 3 0.41112873E+00 0.64465896E-03
|
|
2 4 -0.64419084E-01 -0.10096738E-03
|
|
2 5 0.26699892E+00 0.41886963E-03
|
|
2 6 -0.74872785E-05 -0.83273364E-07
|
|
2 7 -0.63366842E-04 0.44082619E-06
|
|
2 8 0.11977609E-03 0.12944886E-04
|
|
2 9 -0.82894420E-02 -0.61864240E-03
|
|
2 10 -0.10393643E-01 -0.77835076E-03
|
|
2 11 0.90787207E-02 0.46778487E-03
|
|
2 12 -0.73895629E-02 -0.38027735E-03
|
|
2 13 0.10059937E-01 0.51873096E-03
|
|
2 14 0.17345288E-04 0.27145145E-06
|
|
2 15 0.55893318E-04 0.23317008E-05
|
|
3 1 -0.71138892E-07 -0.78530909E-07
|
|
3 2 0.83946117E-05 -0.23912442E-07
|
|
3 3 0.20682603E+00 0.32426152E-03
|
|
3 4 0.66515744E+00 0.10428058E-02
|
|
3 5 -0.20281594E-01 -0.32062725E-04
|
|
3 6 -0.84453760E-05 0.15467481E-07
|
|
3 7 0.41374123E-05 0.13347705E-06
|
|
3 8 -0.17797653E-01 -0.13326846E-02
|
|
3 9 0.27975989E-02 0.20866237E-03
|
|
3 10 -0.50361354E-02 -0.37646095E-03
|
|
3 11 0.94861059E-02 0.49064439E-03
|
|
3 12 -0.13104602E-01 -0.67379190E-03
|
|
3 13 -0.14586803E-01 -0.75179639E-03
|
|
3 14 -0.12245179E-04 -0.87577266E-06
|
|
3 15 -0.21313001E-04 -0.27056875E-05
|
|
4 1 0.72660260E-06 -0.39600596E-07
|
|
4 2 -0.27852958E-05 0.12973106E-06
|
|
4 3 -0.29163124E+00 -0.45722466E-03
|
|
4 4 -0.95240819E-01 -0.14932265E-03
|
|
4 5 -0.41643662E+00 -0.65302424E-03
|
|
4 6 -0.15137630E-05 0.48960988E-07
|
|
4 7 -0.91140516E-06 -0.85675839E-08
|
|
4 8 0.45394632E-02 0.34002725E-03
|
|
4 9 0.11282104E-01 0.84446265E-03
|
|
4 10 0.66764261E-02 0.50274924E-03
|
|
4 11 -0.48578638E-02 -0.25131796E-03
|
|
4 12 0.13428609E-01 0.69323847E-03
|
|
4 13 -0.74796908E-02 -0.38535827E-03
|
|
4 14 -0.54994495E-05 0.33670071E-06
|
|
4 15 -0.19726842E-04 -0.13986862E-05
|
|
|
|
**************
|
|
|
|
Now generate the eigenvalues list...
|
|
Now generate the spectrum plot file...
|
|
Finished linear response calculation...
|
|
|
|
lr_dav_main : 0.86s CPU 0.90s WALL ( 1 calls)
|
|
read_wf : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
lr_solve_e : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
calc_residue : 0.04s CPU 0.04s WALL ( 4 calls)
|
|
expan_basis : 0.14s CPU 0.15s WALL ( 3 calls)
|
|
matrix : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
mGS_orth : 0.13s CPU 0.14s WALL ( 9 calls)
|
|
mGS_orth_pp : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
one_step : 0.53s CPU 0.53s WALL ( 4 calls)
|
|
|
|
lr_apply : 0.41s CPU 0.42s WALL ( 118 calls)
|
|
lr_apply_int : 0.32s CPU 0.33s WALL ( 59 calls)
|
|
lr_apply_no : 0.09s CPU 0.09s WALL ( 59 calls)
|
|
|
|
h_psi : 0.21s CPU 0.22s WALL ( 160 calls)
|
|
lr_calc_dens : 0.06s CPU 0.06s WALL ( 59 calls)
|
|
lr_dvpsi_e : 0.06s CPU 0.06s WALL ( 3 calls)
|
|
lr_dv_setup : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dv_of_drho : 0.10s CPU 0.10s WALL ( 59 calls)
|
|
interaction : 0.06s CPU 0.06s WALL ( 59 calls)
|
|
lr_dot : 0.10s CPU 0.10s WALL ( 13368 calls)
|
|
ortho : 0.01s CPU 0.01s WALL ( 124 calls)
|
|
lr_ortho : 0.00s CPU 0.00s WALL ( 99 calls)
|
|
|
|
|
|
US routines
|
|
lr_dot_us : 0.19s CPU 0.20s WALL ( 13368 calls)
|
|
lr_sm1_psi : 0.00s CPU 0.00s WALL ( 118 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.01s WALL ( 208 calls)
|
|
fft : 0.08s CPU 0.09s WALL ( 122 calls)
|
|
fftw : 0.25s CPU 0.26s WALL ( 876 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 59 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Parallel routines
|
|
|
|
|
|
turboTDDFT : 0.86s CPU 0.90s WALL
|
|
|
|
|
|
This run was terminated on: 11:35:57 6Sep2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|