mirror of https://gitlab.com/QEF/q-e.git
1293 lines
60 KiB
Plaintext
1293 lines
60 KiB
Plaintext
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Program turboTDDFT v.6.3 starts on 7Sep2018 at 11:54: 8
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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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add environment contribution to local potential
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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 0.631973665294
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2 3 1 0.631973676324
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3 2 1 0.631973705430
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4 4 2 0.726716318982
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5 3 2 0.726716330012
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6 2 2 0.726716359118
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7 4 3 0.739815446874
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8 3 3 0.739815457904
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9 4 4 0.739815471440
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10 3 4 0.739815482471
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11 2 3 0.739815487009
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12 2 4 0.739815511576
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13 4 5 0.739815631700
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14 3 5 0.739815642730
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15 2 5 0.739815671835
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16 4 6 0.749339581341
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17 3 6 0.749339592372
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18 2 6 0.749339621477
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19 4 7 0.749339913201
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20 3 7 0.749339924231
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21 2 7 0.749339953337
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22 4 8 0.806787267871
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23 3 8 0.806787278901
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24 2 8 0.806787308006
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25 4 9 0.806787551193
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26 3 9 0.806787562223
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27 2 9 0.806787591328
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28 4 10 0.806788506605
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29 3 10 0.806788517635
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30 2 10 0.806788546740
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31 4 11 0.834355068511
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32 3 11 0.834355079541
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33 2 11 0.834355108647
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34 4 12 0.834356326591
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35 3 12 0.834356337621
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36 2 12 0.834356366726
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37 4 13 0.834359663025
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38 3 13 0.834359674055
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39 2 13 0.834359703160
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40 4 14 0.844106106942
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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 : 0.6338005356
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20 Transition energy 2 : 0.6338022896
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20 Transition energy 3 : 0.6338161984
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20 Transition energy 4 : 0.7308376492
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20 Transition energy 5 : 0.7308396718
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20 Transition energy 6 : 0.7308649461
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20 Transition energy 7 : 0.7373902050
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20 Transition energy 8 : 0.7373907042
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20 Transition energy 9 : 0.7374362817
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20 Transition energy 10 : 0.7374391293
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Residue(Squared modulus): 1 0.0090503 0.0000001
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Residue(Squared modulus): 2 0.0090553 0.0000001
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Residue(Squared modulus): 3 0.0090805 0.0000001
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Residue(Squared modulus): 4 0.0107667 0.0000002
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Residue(Squared modulus): 5 0.0107705 0.0000002
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Residue(Squared modulus): 6 0.0108547 0.0000001
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Residue(Squared modulus): 7 0.0014493 0.0000002
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Residue(Squared modulus): 8 0.0014500 0.0000001
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Residue(Squared modulus): 9 0.0064121 0.0000001
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Residue(Squared modulus): 10 0.0064203 0.0000002
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Largest residue: 0.010854653675
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total cpu time spent up to now is 1.0 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 : 0.6324045782
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30 Transition energy 2 : 0.6324046317
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30 Transition energy 3 : 0.6324171622
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30 Transition energy 4 : 0.7291483110
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30 Transition energy 5 : 0.7291493897
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30 Transition energy 6 : 0.7291777636
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30 Transition energy 7 : 0.7363864108
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30 Transition energy 8 : 0.7363870059
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30 Transition energy 9 : 0.7367824749
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30 Transition energy 10 : 0.7369871635
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Residue(Squared modulus): 1 0.0006908 0.0003590
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Residue(Squared modulus): 2 0.0006908 0.0003590
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Residue(Squared modulus): 3 0.0006938 0.0004080
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Residue(Squared modulus): 4 0.0009085 0.0006411
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Residue(Squared modulus): 5 0.0009087 0.0006443
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Residue(Squared modulus): 6 0.0009111 0.0006915
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Residue(Squared modulus): 7 0.0003148 0.0003264
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Residue(Squared modulus): 8 0.0003152 0.0003280
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Residue(Squared modulus): 9 0.0023408 0.0003946
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Residue(Squared modulus): 10 0.0000860 0.0003116
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Largest residue: 0.002340805415
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total cpu time spent up to now is 1.5 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 : 0.6322929946
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49 Transition energy 2 : 0.6322930212
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49 Transition energy 3 : 0.6322945869
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49 Transition energy 4 : 0.7289614570
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49 Transition energy 5 : 0.7289615327
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49 Transition energy 6 : 0.7289750072
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49 Transition energy 7 : 0.7362742154
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49 Transition energy 8 : 0.7362753149
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49 Transition energy 9 : 0.7363168542
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49 Transition energy 10 : 0.7369114204
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Residue(Squared modulus): 1 0.0000541 0.0000825
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Residue(Squared modulus): 2 0.0000542 0.0000827
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Residue(Squared modulus): 3 0.0000546 0.0000949
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Residue(Squared modulus): 4 0.0000768 0.0001168
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Residue(Squared modulus): 5 0.0000766 0.0001167
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Residue(Squared modulus): 6 0.0000781 0.0001324
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Residue(Squared modulus): 7 0.0001019 0.0000878
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Residue(Squared modulus): 8 0.0001023 0.0000885
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Residue(Squared modulus): 9 0.0001122 0.0003370
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Residue(Squared modulus): 10 0.0001049 0.0000129
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Largest residue: 0.000337041186
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total cpu time spent up to now is 2.3 secs
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==============================
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Davidson iteration: 4
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num of basis: 57 total built basis: 57
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57 Transition energy 1 : 0.6322836487
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57 Transition energy 2 : 0.6322837038
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57 Transition energy 3 : 0.6322849965
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57 Transition energy 4 : 0.7289496479
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57 Transition energy 5 : 0.7289496854
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57 Transition energy 6 : 0.7289613321
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57 Transition energy 7 : 0.7362625899
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57 Transition energy 8 : 0.7362635468
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57 Transition energy 9 : 0.7362646753
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57 Transition energy 10 : 0.7368747874
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Residue(Squared modulus): 1 0.0000364 0.0000107
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Residue(Squared modulus): 2 0.0000367 0.0000110
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Residue(Squared modulus): 3 0.0000357 0.0000159
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Residue(Squared modulus): 4 0.0000570 0.0000169
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Residue(Squared modulus): 5 0.0000568 0.0000169
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Residue(Squared modulus): 6 0.0000601 0.0000160
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Residue(Squared modulus): 7 0.0000648 0.0000482
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Residue(Squared modulus): 8 0.0000086 0.0000752
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Residue(Squared modulus): 9 0.0000107 0.0000755
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Residue(Squared modulus): 10 0.0000247 0.0000473
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Largest residue: 0.000075548946
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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 57
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the number of total basis built is 57
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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 -0.63902728E-06 0.56474964E-06 -0.79105626E-07
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1 2 0.24671494E-05 -0.16355203E-05 -0.17754633E-05
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1 3 0.31234743E-01 0.48780862E-01 0.98691421E-02
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1 4 -0.36204993E-01 0.30269661E-01 -0.34997927E-01
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1 5 -0.34144822E-01 0.12532492E-01 0.46160070E-01
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1 6 0.28361201E-05 -0.22819039E-05 0.24491893E-05
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1 7 -0.65250409E-06 -0.46880508E-05 -0.46251502E-05
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1 8 -0.83281387E-02 -0.19189642E-01 -0.59948214E-01
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1 9 -0.25376593E-02 0.60525658E-01 -0.19037625E-01
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1 10 0.62878719E-01 -0.79051675E-04 -0.86949482E-02
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1 11 -0.55401608E-01 -0.40307880E-01 0.11846875E-03
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1 12 0.11909236E-01 -0.16213106E-01 0.65514644E-01
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1 13 -0.38450721E-01 0.52937805E-01 0.20155460E-01
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1 14 -0.48562826E-05 0.43095729E-04 0.24378450E-04
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1 15 0.96536102E-07 0.27675520E-04 -0.12955868E-04
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2 1 -0.29376460E+00 0.29677736E+00 0.67212838E-01
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2 2 -0.24898436E+00 0.25203655E+00 0.57009898E-01
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2 3 0.10757259E-01 -0.14094592E-02 -0.87659820E-02
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2 4 -0.14595649E-01 0.13632054E-01 -0.34191351E-01
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2 5 0.25516177E-01 -0.27361416E-01 -0.24018944E-01
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2 6 -0.42254819E-01 -0.16073427E+00 0.26698884E-01
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2 7 -0.15945572E+00 -0.43680035E-01 -0.26607281E-01
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2 8 0.40150105E+00 -0.35859231E+00 -0.66545573E-01
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2 9 0.32969449E-01 -0.11423437E+00 0.38972676E+00
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2 10 0.54937758E-01 -0.14212952E+00 -0.39331049E+00
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2 11 -0.22036506E-02 -0.30694300E-02 -0.37097775E-02
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2 12 0.13607745E-01 -0.15570395E-01 0.66671762E-02
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2 13 0.52043615E-02 -0.92065193E-02 -0.21331507E-01
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2 14 0.18390276E+00 -0.19002936E+00 -0.42354299E-01
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2 15 -0.89711352E-01 0.87476222E-01 -0.40259458E-01
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3 1 0.13520656E+00 0.43513520E-01 0.39843664E+00
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3 2 0.11460475E+00 0.36941918E-01 0.33800785E+00
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3 3 0.34563393E-01 0.23984885E-01 0.13840010E-01
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3 4 0.18354982E-01 -0.33350727E-01 0.43535124E-02
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3 5 0.12067507E-01 -0.12770346E-01 0.37550658E-03
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3 6 0.19460424E-01 -0.23570320E-01 0.15838097E+00
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3 7 0.73414559E-01 -0.64079279E-02 -0.15768791E+00
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3 8 0.21568290E+00 0.24019406E+00 0.62231032E-01
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3 9 -0.48963828E+00 0.75386271E-01 -0.16975162E+00
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3 10 0.84881016E-02 -0.50222664E+00 -0.57358787E-01
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3 11 -0.12593891E-01 -0.17458787E-01 -0.61257580E-02
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3 12 -0.25734524E-02 0.10759525E-01 -0.13320702E-02
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3 13 0.18611417E-01 -0.10286806E-01 0.46551401E-02
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3 14 -0.84825828E-01 -0.27794828E-01 -0.25221542E+00
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3 15 0.41198451E-01 0.13002898E-01 -0.23946571E+00
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4 1 -0.27279791E+00 -0.29801960E+00 0.12509217E+00
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4 2 -0.23123142E+00 -0.25308966E+00 0.10612462E+00
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4 3 0.54710421E-02 0.21554554E-02 -0.39352826E-01
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4 4 0.24738240E-01 0.87385963E-02 0.44174695E-02
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4 5 -0.20998128E-01 -0.29539820E-01 0.11763125E-01
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4 6 -0.39228328E-01 0.16142486E+00 0.49716037E-01
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4 7 -0.14810380E+00 0.43873473E-01 -0.49515377E-01
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4 8 -0.32541462E+00 -0.32199517E+00 -0.16225376E+00
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4 9 -0.27877618E+00 -0.10225018E+00 0.33122970E+00
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4 10 -0.53706166E-01 -0.21597538E+00 0.39380627E+00
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4 11 -0.40806643E-02 -0.54533777E-02 0.21744794E-01
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4 12 -0.17637018E-01 -0.12100411E-01 0.66583074E-03
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4 13 -0.19148841E-02 -0.54065863E-02 -0.23823806E-02
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4 14 0.17079346E+00 0.19102690E+00 -0.79138829E-01
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4 15 -0.83280639E-01 -0.88325389E-01 -0.75151671E-01
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! The 1 -th eigen state. The transition energy is: 0.63228365
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The two digitals below indicate the importance of doing beyong TDA:
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Components: X 1.00014; Y -0.00014
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In the occ-virt project subspace the total Fxy is:
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X 0.99935; Y -0.00002 total 0.99933 / 1.00000
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The Chi_i_i is Total 1 2 3
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0.35506108E-01 0.74870690E-03 0.26172750E-03 0.34495674E-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 0.19697 -0.00005
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3 1 0.87230 -0.00021
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4 1 0.44516 -0.00011
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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 0.78670523E-08 0.43888549E-07
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1 2 0.13277799E-07 0.49892892E-07
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1 3 -0.38981575E-04 -0.18792722E-04
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1 4 0.12768422E-02 0.51778976E-03
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1 5 -0.19798028E-02 -0.79733336E-03
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1 6 0.26012518E-07 -0.51617355E-07
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1 7 -0.85975839E-07 -0.13262213E-06
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1 8 -0.34451651E-02 -0.12728719E-02
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1 9 -0.14438615E-02 -0.53375676E-03
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1 10 -0.10826549E-02 -0.39870979E-03
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1 11 -0.42776512E-03 -0.18019339E-03
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1 12 -0.23615153E-02 -0.10166418E-02
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1 13 -0.76812312E-03 -0.32867387E-03
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1 14 0.60338885E-07 -0.44482503E-07
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1 15 -0.14934230E-05 -0.63183895E-06
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2 1 0.19696638E+00 -0.48304547E-04
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2 2 -0.53355198E-02 -0.37085650E-03
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2 3 -0.67315283E-03 -0.52733224E-04
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2 4 -0.21802331E-02 -0.17086784E-03
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2 5 -0.16659467E-02 -0.13062078E-03
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2 6 0.30871515E-02 0.26153898E-03
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2 7 0.58351360E-04 -0.13979989E-04
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2 8 -0.14219568E-02 -0.17249966E-03
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2 9 0.59493510E-02 0.72038572E-03
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2 10 -0.58621798E-02 -0.71044726E-03
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2 11 0.12419120E-04 -0.74275455E-05
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2 12 -0.18821564E-04 0.26210451E-04
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2 13 0.94442848E-04 -0.56621222E-04
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2 14 0.31997450E-02 0.47373145E-03
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2 15 -0.95788035E-03 -0.12523707E-03
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3 1 0.87229806E+00 -0.21424657E-03
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3 2 -0.23624706E-01 -0.16417258E-02
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3 3 0.43631801E-03 0.34140774E-04
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3 4 0.30013759E-03 0.23477912E-04
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3 5 -0.21124518E-04 -0.15608422E-05
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3 6 0.10359762E-01 0.87781563E-03
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3 7 -0.11045269E-01 -0.93590129E-03
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3 8 0.14146163E-03 0.15640538E-04
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3 9 -0.15688071E-02 -0.18727557E-03
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3 10 -0.21884269E-03 -0.23600320E-04
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3 11 0.13546739E-04 -0.18356462E-04
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3 12 0.95728690E-05 -0.72999617E-05
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3 13 -0.18731240E-04 0.16068774E-04
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3 14 0.14105395E-01 0.20882501E-02
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3 15 -0.68025508E-02 -0.91056146E-03
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4 1 0.44515753E+00 -0.10933114E-03
|
|
4 2 -0.12056867E-01 -0.83786506E-03
|
|
4 3 -0.26484790E-02 -0.20758239E-03
|
|
4 4 0.55666856E-06 0.35413498E-07
|
|
4 5 0.11446663E-02 0.89709330E-04
|
|
4 6 0.27259010E-02 0.23098093E-03
|
|
4 7 -0.20729194E-02 -0.17564879E-03
|
|
4 8 -0.12952633E-02 -0.15353344E-03
|
|
4 9 0.57467416E-02 0.69910956E-03
|
|
4 10 0.63342518E-02 0.76785522E-03
|
|
4 11 -0.81491429E-04 0.63376998E-04
|
|
4 12 -0.63341059E-05 -0.67144195E-06
|
|
4 13 0.10088521E-04 -0.27500567E-05
|
|
4 14 0.72032000E-02 0.10701089E-02
|
|
4 15 -0.15277360E-02 -0.20242322E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 2 -th eigen state. The transition energy is: 0.63228370
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00014; Y -0.00014
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99931; Y -0.00002 total 0.99929 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.35509386E-01 0.23485508E-02 0.33085136E-01 0.75699266E-04
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 1 -0.86248 0.00021
|
|
4 1 0.50033 -0.00012
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.10702979E-06 0.85058741E-07
|
|
1 2 0.85481827E-07 0.58951176E-07
|
|
1 3 0.15880626E-02 0.64215507E-03
|
|
1 4 0.14820073E-02 0.59792173E-03
|
|
1 5 0.92225943E-03 0.37168692E-03
|
|
1 6 0.17039254E-06 0.18050615E-06
|
|
1 7 0.37850921E-07 0.16469442E-06
|
|
1 8 0.11742312E-02 0.43352083E-03
|
|
1 9 -0.35656642E-02 -0.13190329E-02
|
|
1 10 0.10196329E-02 0.37684774E-03
|
|
1 11 -0.90842888E-03 -0.39245281E-03
|
|
1 12 -0.57847402E-03 -0.24898490E-03
|
|
1 13 0.22793432E-02 0.98008859E-03
|
|
1 14 -0.78219668E-06 -0.26624060E-06
|
|
1 15 -0.22106491E-06 0.23833358E-07
|
|
2 1 -0.86247553E+00 0.21211408E-03
|
|
2 2 0.23356278E-01 0.16228398E-02
|
|
2 3 0.30145932E-03 0.23704125E-04
|
|
2 4 -0.10212571E-02 -0.80023580E-04
|
|
2 5 0.22760825E-02 0.17803049E-03
|
|
2 6 0.95436924E-02 0.80854492E-03
|
|
2 7 0.12151505E-03 0.19920333E-04
|
|
2 8 0.69119588E-02 0.84259261E-03
|
|
2 9 0.15446306E-02 0.18908815E-03
|
|
2 10 0.25848077E-02 0.31443069E-03
|
|
2 11 -0.90666770E-05 0.64327948E-05
|
|
2 12 -0.51106218E-04 0.59219643E-04
|
|
2 13 0.20989463E-04 0.36333804E-04
|
|
2 14 -0.13900909E-01 -0.20634880E-02
|
|
2 15 -0.29627732E-02 -0.40063152E-03
|
|
3 1 -0.60581925E-01 0.14959149E-04
|
|
3 2 0.16396873E-02 0.11386192E-03
|
|
3 3 -0.99182853E-03 -0.77729179E-04
|
|
3 4 0.24435603E-02 0.19152510E-03
|
|
3 5 0.10292276E-02 0.80546531E-04
|
|
3 6 0.13638601E-02 0.11555371E-03
|
|
3 7 0.21553894E-02 0.18273120E-03
|
|
3 8 -0.27429170E-02 -0.33545543E-03
|
|
3 9 -0.29102871E-02 -0.35510569E-03
|
|
3 10 0.74815054E-02 0.91348881E-03
|
|
3 11 -0.59913022E-04 0.48716709E-04
|
|
3 12 0.49618111E-04 -0.36248339E-04
|
|
3 13 -0.29064813E-04 0.46487563E-04
|
|
3 14 -0.96262214E-03 -0.14343387E-03
|
|
3 15 0.25909358E-03 0.33397509E-04
|
|
4 1 0.50032519E+00 -0.12330079E-03
|
|
4 2 -0.13545874E-01 -0.94091409E-03
|
|
4 3 0.78427380E-04 0.60512439E-05
|
|
4 4 -0.15107730E-03 -0.11894507E-04
|
|
4 5 0.14918949E-02 0.11739968E-03
|
|
4 6 -0.11223193E-01 -0.95079981E-03
|
|
4 7 -0.52008003E-02 -0.44123123E-03
|
|
4 8 0.35903623E-02 0.43934529E-03
|
|
4 9 0.17740850E-03 0.21858623E-04
|
|
4 10 0.27076364E-02 0.33308032E-03
|
|
4 11 -0.17910072E-04 0.15059417E-04
|
|
4 12 -0.66975634E-04 0.27833346E-04
|
|
4 13 -0.12187590E-03 0.11502077E-04
|
|
4 14 0.80118835E-02 0.11908569E-02
|
|
4 15 0.18764695E-02 0.25670467E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 3 -th eigen state. The transition energy is: 0.63228500
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00014; Y -0.00014
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99932; Y -0.00002 total 0.99930 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.35430542E-01 0.32340237E-01 0.21584553E-02 0.93184932E-03
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 1 0.46390 -0.00011
|
|
3 1 -0.48300 0.00012
|
|
4 1 0.74120 -0.00018
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.22634948E-07 0.10150247E-06
|
|
1 2 -0.27562175E-08 0.93859046E-07
|
|
1 3 0.17504199E-02 0.72613521E-03
|
|
1 4 -0.13139254E-02 -0.54918382E-03
|
|
1 5 -0.88550921E-03 -0.36760863E-03
|
|
1 6 0.12542591E-06 -0.13545049E-07
|
|
1 7 -0.28681562E-06 -0.77047241E-06
|
|
1 8 0.13818763E-02 0.50153924E-03
|
|
1 9 -0.58157342E-03 -0.21274454E-03
|
|
1 10 -0.36125845E-02 -0.13112260E-02
|
|
1 11 -0.23232551E-02 -0.10212968E-02
|
|
1 12 0.66444839E-03 0.29341376E-03
|
|
1 13 -0.75051951E-03 -0.33001600E-03
|
|
1 14 0.92511724E-06 0.30248806E-06
|
|
1 15 0.53153124E-06 -0.22023004E-06
|
|
2 1 0.46390200E+00 -0.11410316E-03
|
|
2 2 -0.12575014E-01 -0.87424199E-03
|
|
2 3 -0.57053250E-03 -0.44684634E-04
|
|
2 4 0.10749639E-02 0.84289071E-04
|
|
2 5 -0.90744309E-03 -0.71571604E-04
|
|
2 6 0.50557962E-02 0.42826137E-03
|
|
2 7 0.10590379E-01 0.54599082E-03
|
|
2 8 -0.43767685E-02 -0.64057754E-03
|
|
2 9 -0.10196023E-02 -0.15598518E-03
|
|
2 10 0.70619752E-03 0.10931916E-03
|
|
2 11 -0.17544440E-04 0.40507268E-04
|
|
2 12 0.91379604E-04 -0.76638248E-04
|
|
2 13 0.79224973E-04 0.12922812E-04
|
|
2 14 0.75704333E-02 0.11027498E-02
|
|
2 15 0.17592051E-02 0.19825751E-03
|
|
3 1 -0.48300334E+00 0.11904397E-03
|
|
3 2 0.13089536E-01 0.90974651E-03
|
|
3 3 -0.27465058E-02 -0.21521911E-03
|
|
3 4 -0.66388419E-03 -0.52044797E-04
|
|
3 5 -0.56242599E-03 -0.43933541E-04
|
|
3 6 -0.25691409E-02 -0.21764504E-03
|
|
3 7 -0.28633407E-02 -0.24271999E-03
|
|
3 8 -0.43074835E-02 -0.63042448E-03
|
|
3 9 0.74290549E-02 0.10903411E-02
|
|
3 10 0.19405308E-02 0.29331589E-03
|
|
3 11 -0.13783103E-03 0.15020486E-03
|
|
3 12 -0.55535884E-05 -0.91075386E-05
|
|
3 13 0.74376515E-04 -0.11474294E-03
|
|
3 14 -0.78431587E-02 -0.11464901E-02
|
|
3 15 -0.98195457E-04 -0.13735790E-04
|
|
4 1 0.74119864E+00 -0.18269580E-03
|
|
4 2 -0.20086782E-01 -0.13960644E-02
|
|
4 3 0.39872066E-04 0.31161888E-05
|
|
4 4 -0.17660967E-02 -0.13835717E-03
|
|
4 5 0.17014569E-02 0.13309625E-03
|
|
4 6 -0.68960152E-03 -0.58508473E-04
|
|
4 7 0.92516376E-02 0.78402185E-03
|
|
4 8 0.65196437E-02 0.95847357E-03
|
|
4 9 0.37193405E-02 0.54002598E-03
|
|
4 10 0.63482197E-03 0.85663921E-04
|
|
4 11 -0.40476071E-05 0.50044866E-05
|
|
4 12 -0.13474935E-03 0.15538639E-03
|
|
4 13 0.27883229E-04 0.37263819E-04
|
|
4 14 0.12030490E-01 0.17569536E-02
|
|
4 15 0.32485459E-02 0.46814569E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 4 -th eigen state. The transition energy is: 0.72894965
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00014; Y -0.00014
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99888; Y -0.00002 total 0.99887 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.26498369E-01 0.23269137E-02 0.20714854E-01 0.34566008E-02
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 2 0.88136 -0.00135
|
|
3 2 0.33580 -0.00052
|
|
4 2 -0.32420 0.00050
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.20440244E-07 -0.48670510E-07
|
|
1 2 -0.90409795E-08 -0.25747092E-07
|
|
1 3 -0.25475201E-02 -0.69355178E-03
|
|
1 4 -0.16899922E-02 -0.45684833E-03
|
|
1 5 -0.25745644E-02 -0.69747319E-03
|
|
1 6 -0.13439254E-06 -0.23938918E-06
|
|
1 7 0.48915126E-06 -0.20269195E-06
|
|
1 8 -0.30984043E-02 -0.88571441E-03
|
|
1 9 0.40574228E-02 0.11615861E-02
|
|
1 10 -0.18646180E-02 -0.53383794E-03
|
|
1 11 0.10359840E-02 0.32086534E-03
|
|
1 12 -0.31315048E-03 -0.96408441E-04
|
|
1 13 -0.35388101E-02 -0.10847197E-02
|
|
1 14 0.10382249E-05 0.28536674E-06
|
|
1 15 -0.11416803E-06 -0.18481095E-06
|
|
2 1 0.21993899E-01 -0.15676535E-02
|
|
2 2 0.88135831E+00 -0.13522484E-02
|
|
2 3 0.23313224E-02 0.17176891E-04
|
|
2 4 -0.12302399E-02 -0.91099699E-05
|
|
2 5 0.12530595E-01 0.92962428E-04
|
|
2 6 -0.24431527E-01 -0.33689461E-03
|
|
2 7 -0.12106622E-03 -0.13320809E-04
|
|
2 8 -0.17499893E-02 -0.45134775E-04
|
|
2 9 0.72404253E-04 0.12823743E-05
|
|
2 10 -0.10723495E-02 -0.26403080E-04
|
|
2 11 0.31248140E-04 0.22734665E-05
|
|
2 12 -0.16509965E-04 0.19301975E-05
|
|
2 13 -0.55396993E-04 0.24178278E-05
|
|
2 14 0.25198495E-01 0.20559420E-02
|
|
2 15 0.30959360E-02 0.25279488E-03
|
|
3 1 0.83808218E-02 -0.59736131E-03
|
|
3 2 0.33579950E+00 -0.51519225E-03
|
|
3 3 -0.49420947E-02 -0.36597402E-04
|
|
3 4 0.10279055E-01 0.76026576E-04
|
|
3 5 0.45676875E-02 0.33932440E-04
|
|
3 6 0.62463716E-02 0.86210074E-04
|
|
3 7 -0.17219348E-01 -0.23767215E-03
|
|
3 8 0.68042792E-03 0.16770863E-04
|
|
3 9 0.55832663E-03 0.16298489E-04
|
|
3 10 -0.18014666E-02 -0.45546069E-04
|
|
3 11 0.38614277E-04 -0.31695455E-05
|
|
3 12 -0.22353819E-04 -0.12501090E-05
|
|
3 13 -0.45034601E-04 0.25711972E-05
|
|
3 14 0.96117312E-02 0.78224986E-03
|
|
3 15 -0.30276247E-02 -0.24280016E-03
|
|
4 1 -0.80886236E-02 0.57689130E-03
|
|
4 2 -0.32420000E+00 0.49701118E-03
|
|
4 3 0.43271028E-02 0.32102335E-04
|
|
4 4 -0.61713224E-03 -0.45081172E-05
|
|
4 5 0.47397215E-02 0.34514668E-04
|
|
4 6 0.35132745E-01 0.48450028E-03
|
|
4 7 0.13179118E-01 0.18247572E-03
|
|
4 8 -0.96912968E-03 -0.23898097E-04
|
|
4 9 0.41160255E-03 0.12008769E-04
|
|
4 10 -0.19151265E-03 -0.76675674E-05
|
|
4 11 0.16988362E-04 -0.71421034E-05
|
|
4 12 0.64467332E-04 -0.49337976E-05
|
|
4 13 0.13954844E-03 0.12659813E-04
|
|
4 14 -0.91744960E-02 -0.74869572E-03
|
|
4 15 -0.27984547E-02 -0.22643317E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 5 -th eigen state. The transition energy is: 0.72894969
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00014; Y -0.00014
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99892; Y -0.00002 total 0.99891 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.26478414E-01 0.55515532E-04 0.40565769E-02 0.22366321E-01
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
3 2 -0.80868 0.00124
|
|
4 2 -0.57568 0.00088
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.17171165E-06 -0.62506326E-07
|
|
1 2 -0.14364863E-06 -0.55839864E-07
|
|
1 3 -0.77979808E-03 -0.20924737E-03
|
|
1 4 -0.28828200E-02 -0.78313519E-03
|
|
1 5 0.26589364E-02 0.72064876E-03
|
|
1 6 0.49054232E-06 0.47308697E-07
|
|
1 7 -0.25236228E-07 0.20185763E-06
|
|
1 8 0.40451074E-02 0.11562641E-02
|
|
1 9 0.35121842E-02 0.10052568E-02
|
|
1 10 0.91819104E-03 0.26312145E-03
|
|
1 11 0.99532383E-03 0.30296354E-03
|
|
1 12 0.35693326E-02 0.10950920E-02
|
|
1 13 -0.23033752E-04 -0.80201222E-05
|
|
1 14 0.31015326E-06 0.11779041E-06
|
|
1 15 0.16296927E-05 0.67864402E-06
|
|
2 1 0.24036618E-02 -0.17146708E-03
|
|
2 2 0.96359768E-01 -0.14769278E-03
|
|
2 3 -0.24796686E-02 -0.18384224E-04
|
|
2 4 -0.11143495E-01 -0.82464894E-04
|
|
2 5 -0.38411997E-02 -0.28221818E-04
|
|
2 6 -0.18225102E-01 -0.25134398E-03
|
|
2 7 0.19786238E-04 0.65113317E-05
|
|
2 8 -0.26529348E-03 -0.60833826E-05
|
|
2 9 -0.15419627E-02 -0.38350831E-04
|
|
2 10 0.11582860E-02 0.29661966E-04
|
|
2 11 0.89189111E-05 -0.11224405E-05
|
|
2 12 0.19791034E-04 -0.59425106E-05
|
|
2 13 -0.42572004E-04 -0.14899394E-04
|
|
2 14 0.27092387E-02 0.22116094E-03
|
|
2 15 0.23436850E-02 0.18514375E-03
|
|
3 1 -0.20183786E-01 0.14383739E-02
|
|
3 2 -0.80868134E+00 0.12410289E-02
|
|
3 3 0.56506709E-03 0.42249645E-05
|
|
3 4 0.50055681E-02 0.37059652E-04
|
|
3 5 0.14707106E-02 0.10914506E-04
|
|
3 6 -0.31364523E-01 -0.43275149E-03
|
|
3 7 0.29748611E-01 0.41028002E-03
|
|
3 8 0.20303870E-03 0.52371877E-05
|
|
3 9 0.62834367E-03 0.14015231E-04
|
|
3 10 -0.59786174E-03 -0.15322280E-04
|
|
3 11 -0.21835281E-04 0.51138151E-05
|
|
3 12 -0.14597746E-04 0.90649183E-06
|
|
3 13 0.29642258E-04 -0.61575654E-05
|
|
3 14 -0.23195044E-01 -0.18874417E-02
|
|
3 15 0.78755522E-02 0.63305132E-03
|
|
4 1 -0.14366017E-01 0.10239362E-02
|
|
4 2 -0.57567576E+00 0.88328270E-03
|
|
4 3 -0.11500329E-01 -0.85048799E-04
|
|
4 4 -0.12892465E-03 -0.93729196E-06
|
|
4 5 0.71565100E-02 0.52805600E-04
|
|
4 6 0.31805773E-02 0.43776490E-04
|
|
4 7 0.11359469E-01 0.15687396E-03
|
|
4 8 -0.19452494E-05 -0.16901995E-05
|
|
4 9 -0.13521947E-02 -0.35023856E-04
|
|
4 10 -0.17451701E-02 -0.43794503E-04
|
|
4 11 0.14030985E-04 0.10228509E-04
|
|
4 12 -0.25218132E-04 0.10365896E-04
|
|
4 13 0.52233801E-04 0.18852433E-05
|
|
4 14 -0.16507462E-01 -0.13457500E-02
|
|
4 15 0.10733432E-02 0.83755598E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 6 -th eigen state. The transition energy is: 0.72896133
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00014; Y -0.00014
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99884; Y -0.00002 total 0.99882 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.26305132E-01 0.23933102E-01 0.17256894E-02 0.64633987E-03
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 2 -0.45692 0.00071
|
|
3 2 0.47765 -0.00074
|
|
4 2 -0.74747 0.00115
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.65191413E-06 -0.16451463E-06
|
|
1 2 -0.52454290E-06 -0.14443714E-06
|
|
1 3 -0.30010543E-02 -0.83145221E-03
|
|
1 4 0.22117810E-02 0.61375041E-03
|
|
1 5 0.15167708E-02 0.42035629E-03
|
|
1 6 -0.88296687E-06 0.56337796E-07
|
|
1 7 0.17793524E-06 0.85598314E-06
|
|
1 8 -0.19778494E-02 -0.54821613E-03
|
|
1 9 0.89457646E-03 0.24992607E-03
|
|
1 10 0.51786691E-02 0.14390903E-02
|
|
1 11 0.34568079E-02 0.10756531E-02
|
|
1 12 -0.95685344E-03 -0.29806603E-03
|
|
1 13 0.10980096E-02 0.33965655E-03
|
|
1 14 -0.81369636E-06 -0.26537429E-06
|
|
1 15 -0.32005555E-06 0.26692856E-06
|
|
2 1 -0.11502102E-01 0.81941189E-03
|
|
2 2 -0.45691914E+00 0.70530702E-03
|
|
2 3 -0.23916728E-02 -0.17725383E-04
|
|
2 4 0.44303759E-02 0.32663748E-04
|
|
2 5 -0.37625497E-02 -0.27240779E-04
|
|
2 6 -0.15345624E-01 -0.21150865E-03
|
|
2 7 -0.13781681E-01 -0.26860711E-05
|
|
2 8 0.19637716E-02 0.13841845E-03
|
|
2 9 0.49365066E-03 0.37448167E-04
|
|
2 10 -0.31665388E-03 -0.24591638E-04
|
|
2 11 -0.28366938E-04 -0.25334488E-04
|
|
2 12 -0.25170345E-03 0.26170728E-04
|
|
2 13 -0.54589797E-04 -0.14221511E-04
|
|
2 14 -0.12991128E-01 -0.10544920E-02
|
|
2 15 -0.17396551E-02 -0.94475750E-04
|
|
3 1 0.12023360E-01 -0.85681073E-03
|
|
3 2 0.47765421E+00 -0.73701879E-03
|
|
3 3 -0.12271743E-01 -0.90716245E-04
|
|
3 4 -0.31570884E-02 -0.23306608E-04
|
|
3 5 -0.28638864E-02 -0.21411876E-04
|
|
3 6 0.74058610E-02 0.10210867E-03
|
|
3 7 0.87033532E-02 0.12021990E-03
|
|
3 8 0.22943925E-02 0.15919908E-03
|
|
3 9 -0.38591292E-02 -0.27198380E-03
|
|
3 10 -0.92128542E-03 -0.65095915E-04
|
|
3 11 0.48265301E-03 -0.62089716E-04
|
|
3 12 0.17534138E-04 0.88214377E-05
|
|
3 13 -0.33662275E-03 0.38478316E-04
|
|
3 14 0.13554658E-01 0.11024894E-02
|
|
3 15 0.16090865E-03 0.15053835E-04
|
|
4 1 -0.18814278E-01 0.13407778E-02
|
|
4 2 -0.74746645E+00 0.11533085E-02
|
|
4 3 0.18769753E-03 0.13773258E-05
|
|
4 4 -0.81320731E-02 -0.60156659E-04
|
|
4 5 0.78494027E-02 0.58408042E-04
|
|
4 6 0.22573517E-02 0.31126420E-04
|
|
4 7 -0.27384509E-01 -0.37787319E-03
|
|
4 8 -0.35270710E-02 -0.24729114E-03
|
|
4 9 -0.19817547E-02 -0.13469164E-03
|
|
4 10 -0.27899748E-03 -0.13957668E-04
|
|
4 11 -0.47965884E-04 -0.10897725E-05
|
|
4 12 0.55535147E-03 -0.54829394E-04
|
|
4 13 -0.78772913E-04 -0.25979587E-04
|
|
4 14 -0.21208082E-01 -0.17229173E-02
|
|
4 15 -0.43160184E-02 -0.34826203E-03
|
|
|
|
**************
|
|
|
|
|
|
! The 7 -th eigen state. The transition energy is: 0.73626259
|
|
|
|
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 0.99894; Y -0.00001 total 0.99892 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.23515932E-02 0.20232929E-02 0.34906394E-04 0.29339390E-03
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 3 -0.10899 -0.00026
|
|
2 4 0.39145 0.00094
|
|
2 5 -0.18845 -0.00045
|
|
3 3 -0.65017 -0.00156
|
|
3 4 -0.23869 -0.00057
|
|
3 5 -0.16220 -0.00039
|
|
4 3 0.14220 0.00034
|
|
4 4 -0.41767 -0.00100
|
|
4 5 0.31001 0.00075
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.53436929E-06 -0.93471125E-07
|
|
1 2 -0.39381535E-06 -0.54699120E-07
|
|
1 3 0.20862859E-02 0.58134132E-03
|
|
1 4 -0.22232977E-02 -0.66546820E-03
|
|
1 5 -0.77294530E-03 -0.20133530E-03
|
|
1 6 0.13028509E-07 -0.97007287E-06
|
|
1 7 -0.61920966E-06 -0.12593120E-05
|
|
1 8 -0.25833648E-02 -0.74202436E-03
|
|
1 9 -0.84699731E-04 -0.29429638E-04
|
|
1 10 0.45689529E-02 0.13118563E-02
|
|
1 11 -0.24086115E-02 -0.80736552E-03
|
|
1 12 0.13194046E-02 0.48121454E-03
|
|
1 13 -0.91414361E-03 -0.32392051E-03
|
|
1 14 0.52829340E-06 0.14552403E-06
|
|
1 15 -0.47121211E-06 -0.37629664E-06
|
|
2 1 -0.20505642E-02 0.15631988E-03
|
|
2 2 0.92430903E-02 -0.60075411E-04
|
|
2 3 -0.10899189E+00 -0.26255685E-03
|
|
2 4 0.39144829E+00 0.94185963E-03
|
|
2 5 -0.18844611E+00 -0.45381651E-03
|
|
2 6 -0.18893469E-02 -0.16938595E-04
|
|
2 7 0.10310159E-01 0.33438771E-03
|
|
2 8 -0.12070971E-01 -0.57190391E-03
|
|
2 9 -0.60995047E-02 -0.32206277E-03
|
|
2 10 0.40783295E-02 0.21058730E-03
|
|
2 11 0.41777216E-03 0.62230249E-04
|
|
2 12 -0.14288786E-02 -0.23330918E-03
|
|
2 13 0.17574229E-03 0.30840449E-04
|
|
2 14 0.19560061E-02 0.13130542E-03
|
|
2 15 0.13219550E-02 -0.45093894E-04
|
|
3 1 0.26033654E-02 -0.19846029E-03
|
|
3 2 -0.12000638E-01 0.78053646E-04
|
|
3 3 -0.65017238E+00 -0.15645629E-02
|
|
3 4 -0.23869299E+00 -0.57455569E-03
|
|
3 5 -0.16220349E+00 -0.39043952E-03
|
|
3 6 0.27448671E-02 0.24499624E-04
|
|
3 7 0.47662998E-03 0.42762309E-05
|
|
3 8 -0.95339039E-02 -0.42131001E-03
|
|
3 9 0.19366651E-01 0.90303847E-03
|
|
3 10 0.28686017E-02 0.10354539E-03
|
|
3 11 0.24794689E-02 0.28056219E-03
|
|
3 12 -0.33244491E-04 0.24673865E-04
|
|
3 13 -0.19311648E-02 -0.27864717E-03
|
|
3 14 -0.23509637E-02 -0.16208193E-03
|
|
3 15 0.46296763E-03 -0.88270369E-05
|
|
4 1 -0.23896090E-02 0.18233215E-03
|
|
4 2 0.10382976E-01 -0.67810774E-04
|
|
4 3 0.14220024E+00 0.34210075E-03
|
|
4 4 -0.41766824E+00 -0.10048590E-02
|
|
4 5 0.31001307E+00 0.74614722E-03
|
|
4 6 -0.16646575E-04 -0.58117366E-06
|
|
4 7 -0.57547486E-02 -0.50731935E-04
|
|
4 8 0.15080747E-01 0.67889858E-03
|
|
4 9 0.58239926E-02 0.22723244E-03
|
|
4 10 -0.24768198E-02 -0.16482321E-03
|
|
4 11 -0.82895718E-04 -0.56721180E-04
|
|
4 12 0.27052250E-02 0.29889339E-03
|
|
4 13 0.26144231E-03 0.22453126E-04
|
|
4 14 0.21334319E-02 0.13571670E-03
|
|
4 15 0.86089504E-03 0.25612746E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 8 -th eigen state. The transition energy is: 0.73626355
|
|
|
|
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 0.99889; Y -0.00001 total 0.99888 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.22504681E-02 0.31851193E-03 0.95509919E-04 0.18364462E-02
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 3 -0.20061 -0.00048
|
|
2 4 -0.36948 -0.00089
|
|
2 5 -0.60251 -0.00145
|
|
3 4 -0.16016 -0.00039
|
|
3 5 -0.11264 -0.00027
|
|
4 3 -0.60735 -0.00146
|
|
4 5 0.20446 0.00049
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 -0.28593726E-06 0.41201875E-07
|
|
1 2 -0.15754123E-06 0.77553811E-07
|
|
1 3 -0.30447924E-03 -0.12162059E-03
|
|
1 4 0.51167946E-03 0.19184489E-03
|
|
1 5 -0.26176004E-02 -0.90384521E-03
|
|
1 6 -0.88374581E-06 -0.16819211E-06
|
|
1 7 -0.23172422E-05 0.37179204E-06
|
|
1 8 0.42541260E-02 0.12360700E-02
|
|
1 9 0.29425465E-03 0.85278840E-04
|
|
1 10 0.24527408E-02 0.71303343E-03
|
|
1 11 -0.48631101E-03 -0.18108921E-03
|
|
1 12 -0.18614738E-02 -0.77044985E-03
|
|
1 13 -0.15986242E-02 -0.64925560E-03
|
|
1 14 -0.13972418E-05 -0.58148184E-06
|
|
1 15 -0.31998229E-06 0.40877949E-06
|
|
2 1 -0.21571402E-02 0.16439887E-03
|
|
2 2 0.10499558E-01 -0.68266127E-04
|
|
2 3 -0.20061231E+00 -0.48283184E-03
|
|
2 4 -0.36947993E+00 -0.88910664E-03
|
|
2 5 -0.60250757E+00 -0.14495325E-02
|
|
2 6 -0.25932738E-03 -0.25900564E-05
|
|
2 7 0.12960715E-02 0.12412766E-04
|
|
2 8 -0.10845496E-01 -0.62330562E-03
|
|
2 9 0.11952109E-01 0.70168713E-03
|
|
2 10 -0.15342273E-01 -0.90476695E-03
|
|
2 11 -0.61334998E-04 -0.55286429E-04
|
|
2 12 -0.97213423E-04 -0.46554172E-04
|
|
2 13 -0.38501684E-03 -0.43964822E-03
|
|
2 14 0.20664370E-02 0.16832767E-03
|
|
2 15 0.27662681E-03 -0.86954071E-05
|
|
3 1 -0.29310355E-02 0.22341187E-03
|
|
3 2 0.14548181E-01 -0.94599347E-04
|
|
3 3 0.73814815E-01 0.17733475E-03
|
|
3 4 -0.16015867E+00 -0.38537078E-03
|
|
3 5 -0.11264157E+00 -0.27088385E-03
|
|
3 6 -0.46168378E-02 -0.41090283E-04
|
|
3 7 0.60255974E-02 0.53007882E-04
|
|
3 8 0.93195365E-03 0.65434590E-04
|
|
3 9 0.17809156E-02 0.84522909E-04
|
|
3 10 -0.60327519E-02 -0.35451572E-03
|
|
3 11 0.55954004E-04 -0.85566830E-04
|
|
3 12 0.28860591E-04 0.38923842E-04
|
|
3 13 -0.17256958E-03 -0.89239772E-04
|
|
3 14 0.26838049E-02 0.24784113E-03
|
|
3 15 -0.28255223E-02 0.18345196E-03
|
|
4 1 -0.14387498E-02 0.10977524E-03
|
|
4 2 0.68715185E-02 -0.44845922E-04
|
|
4 3 -0.60734965E+00 -0.14614891E-02
|
|
4 4 -0.56750954E-01 -0.13631480E-03
|
|
4 5 0.20445624E+00 0.49194854E-03
|
|
4 6 -0.33030497E-02 -0.29340927E-04
|
|
4 7 -0.73838298E-03 -0.66887682E-05
|
|
4 8 -0.34301159E-02 -0.21643597E-03
|
|
4 9 0.14494584E-01 0.84217158E-03
|
|
4 10 0.12576728E-01 0.73797853E-03
|
|
4 11 0.33396922E-03 0.37563403E-03
|
|
4 12 0.25713576E-03 0.81902044E-04
|
|
4 13 -0.99428487E-04 -0.78494651E-04
|
|
4 14 0.13584230E-02 0.11162045E-03
|
|
4 15 -0.66269457E-03 0.52934024E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 9 -th eigen state. The transition energy is: 0.73626468
|
|
|
|
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 0.99887; Y -0.00001 total 0.99886 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.22462783E-02 0.19134145E-05 0.21203911E-02 0.12397374E-03
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 4 0.35662 0.00086
|
|
2 5 -0.35907 -0.00086
|
|
3 3 0.30741 0.00074
|
|
3 4 -0.55563 -0.00134
|
|
3 5 -0.21101 -0.00051
|
|
4 3 0.18227 0.00044
|
|
4 4 0.10734 0.00026
|
|
4 5 -0.49885 -0.00120
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.65479000E-08 -0.60359518E-07
|
|
1 2 -0.25165772E-07 -0.60017389E-07
|
|
1 3 -0.20674301E-02 -0.70065165E-03
|
|
1 4 -0.16871277E-02 -0.62875046E-03
|
|
1 5 -0.71670942E-04 -0.43622240E-04
|
|
1 6 -0.63080998E-06 -0.12896968E-06
|
|
1 7 -0.23297469E-06 -0.46631026E-06
|
|
1 8 0.35481930E-03 0.10164547E-03
|
|
1 9 -0.49343368E-02 -0.14265608E-02
|
|
1 10 -0.41767824E-04 -0.93983961E-05
|
|
1 11 0.14317195E-02 0.55353018E-03
|
|
1 12 0.11147049E-02 0.47777051E-03
|
|
1 13 -0.17101435E-02 -0.72420657E-03
|
|
1 14 -0.16002989E-05 -0.52739321E-06
|
|
1 15 -0.10777069E-05 -0.85773494E-06
|
|
2 1 -0.25946104E-02 0.19765142E-03
|
|
2 2 0.12911460E-01 -0.83988120E-04
|
|
2 3 0.62328232E-02 0.14735658E-04
|
|
2 4 0.35661984E+00 0.85822207E-03
|
|
2 5 -0.35907114E+00 -0.86321837E-03
|
|
2 6 0.54688500E-02 0.47620035E-04
|
|
2 7 -0.18131089E-02 -0.59827608E-04
|
|
2 8 -0.12703769E-01 -0.80119011E-03
|
|
2 9 -0.74902504E-02 -0.46301884E-03
|
|
2 10 -0.16650069E-02 -0.10258650E-03
|
|
2 11 -0.16603948E-03 -0.30914660E-04
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|
2 12 -0.68149972E-04 -0.29797538E-03
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|
2 13 -0.14564258E-03 -0.31459555E-04
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|
2 14 0.23444333E-02 0.21173600E-03
|
|
2 15 0.11663273E-02 -0.78751832E-04
|
|
3 1 0.50555261E-03 -0.38613420E-04
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|
3 2 -0.26422643E-02 0.17269057E-04
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|
3 3 0.30741353E+00 0.73958857E-03
|
|
3 4 -0.55563361E+00 -0.13366658E-02
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|
3 5 -0.21101193E+00 -0.50751454E-03
|
|
3 6 0.20663603E-02 0.18219921E-04
|
|
3 7 -0.96080366E-03 -0.82849926E-05
|
|
3 8 0.77784492E-02 0.45072968E-03
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|
3 9 0.47949472E-02 0.33480025E-03
|
|
3 10 -0.17545267E-01 -0.10600615E-02
|
|
3 11 -0.68615276E-03 -0.26793583E-03
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|
3 12 0.20162366E-03 0.19616702E-03
|
|
3 13 0.93785313E-04 -0.21274447E-03
|
|
3 14 -0.52526414E-03 -0.49011094E-04
|
|
3 15 0.79869333E-03 -0.58201794E-04
|
|
4 1 0.28906170E-02 -0.22014920E-03
|
|
4 2 -0.13911982E-01 0.90163465E-04
|
|
4 3 0.18226662E+00 0.43882921E-03
|
|
4 4 0.10734258E+00 0.25850672E-03
|
|
4 5 -0.49885330E+00 -0.11998769E-02
|
|
4 6 -0.49576076E-02 -0.43297559E-04
|
|
4 7 -0.19452700E-02 -0.17233065E-04
|
|
4 8 -0.96739217E-02 -0.55328741E-03
|
|
4 9 -0.62364103E-02 -0.35470890E-03
|
|
4 10 -0.11052932E-01 -0.67039186E-03
|
|
4 11 -0.20732332E-03 -0.19176430E-03
|
|
4 12 -0.58179973E-03 -0.21248275E-03
|
|
4 13 -0.24922126E-03 -0.13699121E-03
|
|
4 14 -0.25337298E-02 -0.22409787E-03
|
|
4 15 -0.53921047E-03 0.34287527E-04
|
|
|
|
**************
|
|
|
|
|
|
! The 10 -th eigen state. The transition energy is: 0.73687479
|
|
|
|
The two digitals below indicate the importance of doing beyong TDA:
|
|
|
|
Components: X 1.00004; Y -0.00004
|
|
|
|
In the occ-virt project subspace the total Fxy is:
|
|
|
|
X 0.99923; Y -0.00001 total 0.99921 / 1.00000
|
|
|
|
The Chi_i_i is Total 1 2 3
|
|
|
|
0.81497370E-09 0.79954963E-09 0.36003220E-13 0.15388074E-10
|
|
|
|
Now is the components analysis of this transition.
|
|
|
|
First we print out only the principle components.
|
|
|
|
occ virt FX FY
|
|
|
|
2 3 -0.23356 -0.00047
|
|
2 4 -0.37422 -0.00075
|
|
3 4 -0.43050 -0.00086
|
|
3 5 0.61102 0.00122
|
|
4 3 0.44844 0.00089
|
|
4 5 0.18867 0.00038
|
|
|
|
Now for all the calculated particle and hole pairs :
|
|
|
|
occ virt FX FY
|
|
|
|
1 1 0.42675731E-06 0.14334389E-06
|
|
1 2 -0.56403694E-06 -0.19912430E-06
|
|
1 3 -0.26837214E-05 0.79724983E-07
|
|
1 4 0.16261712E-05 -0.33422101E-06
|
|
1 5 0.17806893E-06 -0.41721935E-06
|
|
1 6 0.17904678E-02 0.56412435E-03
|
|
1 7 -0.10412243E-02 -0.32787860E-03
|
|
1 8 0.16041060E-05 0.64958564E-06
|
|
1 9 -0.12288190E-06 0.26740471E-06
|
|
1 10 -0.33554602E-05 -0.11550845E-05
|
|
1 11 0.32537768E-05 0.12891800E-07
|
|
1 12 0.21706596E-05 0.11654562E-05
|
|
1 13 0.10241036E-04 0.32013657E-05
|
|
1 14 0.75287516E-05 0.26216894E-05
|
|
1 15 -0.18901226E-02 -0.65178045E-03
|
|
2 1 0.10178189E-05 -0.91234362E-07
|
|
2 2 0.14078268E-05 0.22556313E-07
|
|
2 3 -0.23355988E+00 -0.46515130E-03
|
|
2 4 -0.37421646E+00 -0.74518436E-03
|
|
2 5 -0.74230638E-01 -0.14787694E-03
|
|
2 6 0.33627436E-05 0.13056392E-06
|
|
2 7 -0.91475460E-04 -0.28039173E-05
|
|
2 8 -0.41764071E-03 -0.33408236E-04
|
|
2 9 -0.11365655E-01 -0.84105072E-03
|
|
2 10 0.34868763E-02 0.25872874E-03
|
|
2 11 0.40829797E-02 0.22298564E-03
|
|
2 12 0.84637134E-02 0.46319676E-03
|
|
2 13 -0.12557465E-01 -0.68623352E-03
|
|
2 14 0.21032598E-04 -0.12337363E-05
|
|
2 15 -0.27893275E-04 -0.80015464E-06
|
|
3 1 -0.14745926E-05 0.80028031E-07
|
|
3 2 -0.72607468E-05 -0.12846156E-07
|
|
3 3 0.39373918E-01 0.78404749E-04
|
|
3 4 -0.43049818E+00 -0.85735998E-03
|
|
3 5 0.61102172E+00 0.12167707E-02
|
|
3 6 0.77334061E-05 0.46676405E-07
|
|
3 7 -0.26495976E-04 -0.38657172E-07
|
|
3 8 -0.17949300E-01 -0.13276753E-02
|
|
3 9 -0.73465956E-02 -0.54284570E-03
|
|
3 10 -0.45334657E-02 -0.33420227E-03
|
|
3 11 0.32158587E-02 0.17577855E-03
|
|
3 12 0.24991172E-01 0.13665800E-02
|
|
3 13 0.74630943E-02 0.40700586E-03
|
|
3 14 0.19676843E-05 0.15817417E-05
|
|
3 15 -0.36639860E-04 -0.70313745E-06
|
|
4 1 0.19202010E-05 -0.98826539E-07
|
|
4 2 0.10575418E-05 -0.52399323E-07
|
|
4 3 0.44844355E+00 0.89291093E-03
|
|
4 4 -0.16131878E-01 -0.32182549E-04
|
|
4 5 0.18866936E+00 0.37564102E-03
|
|
4 6 0.24899180E-05 0.24579460E-07
|
|
4 7 -0.11850232E-04 -0.20069768E-07
|
|
4 8 -0.95930056E-02 -0.70838561E-03
|
|
4 9 0.82464801E-02 0.60984644E-03
|
|
4 10 0.27827637E-02 0.20628999E-03
|
|
4 11 -0.12270121E-01 -0.67151605E-03
|
|
4 12 0.53080953E-02 0.29152706E-03
|
|
4 13 0.10667515E-01 0.58211539E-03
|
|
4 14 0.18325000E-04 0.10262624E-05
|
|
4 15 -0.58865795E-05 -0.56913322E-06
|
|
|
|
**************
|
|
|
|
Now generate the eigenvalues list...
|
|
Now generate the spectrum plot file...
|
|
Finished linear response calculation...
|
|
|
|
lr_dav_main : 2.65s CPU 2.69s 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 0.13s WALL ( 9 calls)
|
|
mGS_orth_pp : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
one_step : 2.25s CPU 2.24s WALL ( 4 calls)
|
|
|
|
lr_apply : 2.14s CPU 2.13s WALL ( 114 calls)
|
|
lr_apply_int : 2.05s CPU 2.05s WALL ( 57 calls)
|
|
lr_apply_no : 0.09s CPU 0.08s WALL ( 57 calls)
|
|
|
|
h_psi : 0.21s CPU 0.21s WALL ( 156 calls)
|
|
lr_calc_dens : 0.06s CPU 0.06s WALL ( 57 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 ( 57 calls)
|
|
interaction : 0.04s CPU 0.05s WALL ( 57 calls)
|
|
lr_dot : 0.10s CPU 0.09s WALL ( 12428 calls)
|
|
ortho : 0.01s CPU 0.01s WALL ( 120 calls)
|
|
lr_ortho : 0.00s CPU 0.00s WALL ( 97 calls)
|
|
|
|
|
|
US routines
|
|
lr_dot_us : 0.19s CPU 0.19s WALL ( 12428 calls)
|
|
lr_sm1_psi : 0.00s CPU 0.00s WALL ( 114 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 204 calls)
|
|
fft : 1.05s CPU 1.08s WALL ( 1554 calls)
|
|
fftw : 0.23s CPU 0.24s WALL ( 848 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 57 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Parallel routines
|
|
|
|
|
|
Environ routines
|
|
calc_velect : 1.31s CPU 1.31s WALL ( 116 calls)
|
|
dielectric : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
calc_vsolven : 1.74s CPU 1.73s WALL ( 57 calls)
|
|
|
|
turboTDDFT : 2.65s CPU 2.69s WALL
|
|
|
|
|
|
This run was terminated on: 11:54:11 7Sep2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|