Program turboTDDFT v.6.beta (svn rev. 12993M) starts on 21Sep2016 at 15:46:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote HOST : @host@ ARCH : x86_64 CC : icc CPP : cpp F90 : mpiifort F77 : ifort DFLAGS : -D__INTEL -D__FFTW3 -D__MPI -D__SCALAPACK BLAS LIBS : -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK LIBS : FFT LIBS : -lfftw3 MASS LIBS : Parallel version (MPI), running on 1 processors Reading data from directory: ./out/CH4.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc.UPF: wavefunction(s) 1S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3181 3181 793 135043 135043 16879 Computing and adding the polarization potentials to HXC potential Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Environ Module ============== Please cite "O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012);" in publications or presentations arising from this work. compensation onset threshold = 0.1000E+00 switching function adopted = SCCS density limit for vacuum region = 0.5000E-02 density limit for bulk solvent = 0.1000E-03 static permittivity = 78.50 optical permittivity = 1.7760 epsilon calculation mode = electronic type of numerical differentiator = central diff. number of points in num. diff. = 2 required accuracy = 0.1000E-11 linear mixing parameter = 0.60 Allocating 16 extra bands for projection ---------------------------------------- Welcome using turbo-davidson. For this moment you can report bugs to Xiaochuan Ge: xge@bnl.gov We appreciate a lot your help to make us improve. For the publication using this code, we appreciate if you could cite this article: ***************************************** * Comput. Phys. Commun. 185(2014)2080 * ***************************************** ---------------------------------------- Virt read Gamma point algorithm Num of eigen values= 10 Allocating parameters for davidson ... Estimating the RAM requirements: For the basis sets: 123.63 M For the eigenvectors: 20.61 M Num_eign = 10 Num_basis_max = 80 Reference = 0.50 Ry Do make sure that you have enough RAM. poor_of_ram2 is set to .false.. This means that you would like to increase the speed by storing the D_basis and C_basis vectors which will cause three time of the memory cost. Switch it to .true. if you need to save memory. Finished allocating parameters. Initiating variables for davidson ... Lowest energy electron-hole pairs are used as initial vectors ... Calculating the electron-hole pairs for initiating trial vectors ... 1 4 1 0.632415841657 2 3 1 0.632416643982 3 2 1 0.632417528600 4 4 2 0.727126901623 5 3 2 0.727127703948 6 2 2 0.727128588566 7 4 3 0.740263563787 8 3 3 0.740264366112 9 4 4 0.740264650958 10 2 3 0.740265250730 11 4 5 0.740265433974 12 3 4 0.740265453283 13 3 5 0.740266236299 14 2 4 0.740266337901 15 2 5 0.740267120917 16 4 6 0.749786370933 17 3 6 0.749787173258 18 4 7 0.749787868220 19 2 6 0.749788057876 20 3 7 0.749788670545 21 2 7 0.749789555163 22 4 8 0.807187150872 23 3 8 0.807187953197 24 4 9 0.807188802124 25 2 8 0.807188837815 26 3 9 0.807189604449 27 2 9 0.807190489067 28 4 10 0.807190584288 29 3 10 0.807191386613 30 2 10 0.807192271231 31 4 11 0.834805715001 32 4 12 0.834806463993 33 3 11 0.834806517326 34 3 12 0.834807266318 35 2 11 0.834807401944 36 4 13 0.834807840914 37 2 12 0.834808150936 38 3 13 0.834808643239 39 2 13 0.834809527857 40 4 14 0.844494603390 Finished calculating the cv couples. Finished initiating. Precondition is used in the algorithm, total cpu time spent up to now is 1.8 secs ============================== Davidson iteration: 1 num of basis: 20 total built basis: 20 20 Transition energy 1 : 0.6340878929 20 Transition energy 2 : 0.6340892436 20 Transition energy 3 : 0.6341106785 20 Transition energy 4 : 0.7310434286 20 Transition energy 5 : 0.7310444075 20 Transition energy 6 : 0.7310782220 20 Transition energy 7 : 0.7378360316 20 Transition energy 8 : 0.7378369125 20 Transition energy 9 : 0.7378413791 20 Transition energy 10 : 0.7378423582 Residue(Squared modulus): 1 0.0090301 0.0000001 Residue(Squared modulus): 2 0.0090310 0.0000001 Residue(Squared modulus): 3 0.0090744 0.0000001 Residue(Squared modulus): 4 0.0106614 0.0000001 Residue(Squared modulus): 5 0.0106600 0.0000001 Residue(Squared modulus): 6 0.0107798 0.0000001 Residue(Squared modulus): 7 0.0014877 0.0000003 Residue(Squared modulus): 8 0.0015032 0.0000002 Residue(Squared modulus): 9 0.0063487 0.0000002 Residue(Squared modulus): 10 0.0063554 0.0000003 Largest residue: 0.010779775756 total cpu time spent up to now is 9.9 secs ============================== Davidson iteration: 2 num of basis: 30 total built basis: 30 30 Transition energy 1 : 0.6327197603 30 Transition energy 2 : 0.6327211434 30 Transition energy 3 : 0.6327343452 30 Transition energy 4 : 0.7294146026 30 Transition energy 5 : 0.7294158133 30 Transition energy 6 : 0.7294501491 30 Transition energy 7 : 0.7367800226 30 Transition energy 8 : 0.7367802054 30 Transition energy 9 : 0.7372083539 30 Transition energy 10 : 0.7374205688 Residue(Squared modulus): 1 0.0006813 0.0003454 Residue(Squared modulus): 2 0.0006811 0.0003457 Residue(Squared modulus): 3 0.0006889 0.0003924 Residue(Squared modulus): 4 0.0008924 0.0006045 Residue(Squared modulus): 5 0.0008921 0.0006046 Residue(Squared modulus): 6 0.0009009 0.0006495 Residue(Squared modulus): 7 0.0003216 0.0003356 Residue(Squared modulus): 8 0.0003218 0.0003357 Residue(Squared modulus): 9 0.0024501 0.0003894 Residue(Squared modulus): 10 0.0000890 0.0003170 Largest residue: 0.002450054645 total cpu time spent up to now is 14.8 secs ============================== Davidson iteration: 3 num of basis: 49 total built basis: 49 49 Transition energy 1 : 0.6326120843 49 Transition energy 2 : 0.6326134620 49 Transition energy 3 : 0.6326146123 49 Transition energy 4 : 0.7292350157 49 Transition energy 5 : 0.7292362444 49 Transition energy 6 : 0.7292513529 49 Transition energy 7 : 0.7366606159 49 Transition energy 8 : 0.7366610734 49 Transition energy 9 : 0.7367065256 49 Transition energy 10 : 0.7373423485 Residue(Squared modulus): 1 0.0000545 0.0000802 Residue(Squared modulus): 2 0.0000547 0.0000810 Residue(Squared modulus): 3 0.0000555 0.0000907 Residue(Squared modulus): 4 0.0000760 0.0001104 Residue(Squared modulus): 5 0.0000761 0.0001105 Residue(Squared modulus): 6 0.0000783 0.0001277 Residue(Squared modulus): 7 0.0001075 0.0000928 Residue(Squared modulus): 8 0.0001076 0.0000923 Residue(Squared modulus): 9 0.0001135 0.0003442 Residue(Squared modulus): 10 0.0001075 0.0000137 Largest residue: 0.000344170171 total cpu time spent up to now is 23.3 secs ============================== Davidson iteration: 4 num of basis: 57 total built basis: 57 57 Transition energy 1 : 0.6326030345 57 Transition energy 2 : 0.6326042315 57 Transition energy 3 : 0.6326054598 57 Transition energy 4 : 0.7292236487 57 Transition energy 5 : 0.7292248498 57 Transition energy 6 : 0.7292377753 57 Transition energy 7 : 0.7366485188 57 Transition energy 8 : 0.7366492072 57 Transition energy 9 : 0.7366498902 57 Transition energy 10 : 0.7373036598 Residue(Squared modulus): 1 0.0000365 0.0000108 Residue(Squared modulus): 2 0.0000361 0.0000112 Residue(Squared modulus): 3 0.0000358 0.0000151 Residue(Squared modulus): 4 0.0000556 0.0000169 Residue(Squared modulus): 5 0.0000558 0.0000169 Residue(Squared modulus): 6 0.0000581 0.0000154 Residue(Squared modulus): 7 0.0000589 0.0000568 Residue(Squared modulus): 8 0.0000101 0.0000801 Residue(Squared modulus): 9 0.0000220 0.0000725 Residue(Squared modulus): 10 0.0000257 0.0000490 Largest residue: 0.000080063269 ================================================================ Davidson diagonalization has finished in 4 steps. the number of current basis is 57 the number of total basis built is 57 Now print out information of eigenstates K-S Oscillator strengths occ con R-x R-y R-z 1 1 -0.58474391E-06 -0.34631022E-05 -0.59109271E-05 1 2 0.18772238E-05 0.30184898E-05 -0.39115854E-06 1 3 0.33092471E-01 0.46535397E-01 0.13467673E-01 1 4 0.30372965E-01 -0.72256504E-02 -0.49680318E-01 1 5 -0.37753745E-01 0.35002466E-01 -0.28204283E-01 1 6 -0.30605923E-05 -0.13575847E-05 0.99418909E-05 1 7 0.50300590E-05 -0.19574656E-04 0.24281307E-05 1 8 -0.42732371E-01 -0.42020955E-01 -0.21053610E-01 1 9 0.30888274E-01 -0.38043532E-02 -0.55392328E-01 1 10 0.35393273E-01 -0.47513689E-01 0.23066720E-01 1 11 -0.42483399E-01 0.35237280E-01 0.40876819E-01 1 12 0.52318186E-01 0.39251578E-01 0.20515831E-01 1 13 -0.12825178E-01 0.43883819E-01 -0.51201472E-01 1 14 0.14648328E-04 0.59948405E-06 -0.45881722E-04 1 15 -0.20590836E-04 -0.26909452E-04 0.10838159E-03 2 1 -0.27521524E+00 0.62578202E-01 0.31469836E+00 2 2 0.23361204E+00 -0.53132691E-01 -0.26713906E+00 2 3 0.27329109E-01 0.11874007E-01 -0.19009798E-01 2 4 -0.96183247E-02 0.41049032E-01 0.68832869E-02 2 5 0.16251038E-01 -0.73213754E-02 -0.21082517E-01 2 6 0.14260713E+00 0.27789715E-01 0.23645691E-01 2 7 0.58377836E-01 -0.21483997E-01 0.17450685E+00 2 8 0.30625169E+00 0.16150917E+00 -0.18726944E+00 2 9 0.98212511E-01 -0.52604896E+00 -0.62856497E-01 2 10 0.28448110E+00 -0.10082117E+00 -0.32195249E+00 2 11 0.10319679E-01 -0.18416210E-01 -0.93857545E-02 2 12 0.10217358E-01 0.82861900E-02 -0.57206331E-02 2 13 0.83608569E-02 0.70573382E-02 -0.10081066E-01 2 14 0.17441210E+00 -0.39524622E-01 -0.19926619E+00 2 15 -0.14910134E+00 -0.30541318E-01 -0.14698840E-01 3 1 -0.18481047E+00 0.30799205E+00 -0.22291736E+00 3 2 0.15688817E+00 -0.26142828E+00 0.18922718E+00 3 3 -0.11131085E-01 -0.17450363E-01 0.27881662E-02 3 4 -0.24127855E-01 0.42485087E-02 0.18993323E-01 3 5 -0.28941295E-01 0.23939547E-01 -0.31851856E-01 3 6 0.95736662E-01 0.13653254E+00 -0.16737230E-01 3 7 0.39123058E-01 -0.10551736E+00 -0.12369201E+00 3 8 -0.60947146E-01 -0.28277054E+00 0.11377946E+00 3 9 0.34148408E+00 -0.70458755E-01 -0.21535483E+00 3 10 -0.37266550E+00 0.25591019E+00 -0.41447661E+00 3 11 0.34999523E-02 0.11689707E-02 -0.14693246E-01 3 12 -0.16199870E-02 -0.12012877E-01 0.70644514E-02 3 13 -0.18965548E-01 0.92793921E-02 -0.98131247E-02 3 14 0.11683370E+00 -0.19528049E+00 0.14114064E+00 3 15 -0.10090726E+00 -0.15225713E+00 0.10211410E-01 4 1 -0.26232574E+00 -0.28271045E+00 -0.17316008E+00 4 2 0.22266405E+00 0.23995673E+00 0.14700268E+00 4 3 -0.21045081E-01 -0.16315100E-01 -0.38145724E-01 4 4 0.26942026E-01 0.13605396E-01 -0.11797794E-01 4 5 0.33153783E-02 0.24502088E-01 0.26559651E-02 4 6 0.13595912E+00 -0.12526132E+00 -0.13010998E-01 4 7 0.55551040E-01 0.96877743E-01 -0.96065376E-01 4 8 -0.27859654E+00 -0.27203246E+00 -0.48682420E+00 4 9 -0.34375239E+00 -0.19328071E+00 0.16309265E+00 4 10 -0.35895290E-01 0.25645510E+00 -0.51771550E-01 4 11 -0.13346768E-01 -0.24080956E-02 0.18781156E-02 4 12 -0.97183709E-02 -0.11008354E-01 -0.19174806E-01 4 13 0.48673108E-02 0.11837721E-01 -0.61581610E-02 4 14 0.16607033E+00 0.17880259E+00 0.10962643E+00 4 15 -0.14162570E+00 0.14044008E+00 0.77283556E-02 ! The 1 -th eigen state. The transition energy is: 0.63260303 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 0.99936; Y -0.00002 total 0.99934 / 1.00000 The Chi_i_i is Total 1 2 3 0.36291353E-01 0.90153142E-02 0.26392823E-01 0.88321629E-03 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 3 1 0.32064 -0.00004 4 1 -0.94255 0.00012 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.22774224E-06 0.71106349E-07 1 2 0.25616431E-06 -0.18651361E-07 1 3 -0.22524174E-02 -0.89837636E-03 1 4 -0.44646431E-04 -0.15647328E-04 1 5 -0.25366799E-03 -0.99734149E-04 1 6 0.59410758E-08 -0.48897392E-07 1 7 0.19660925E-07 -0.24507438E-06 1 8 -0.36180860E-02 -0.13276493E-02 1 9 0.20879015E-03 0.80805168E-04 1 10 -0.11515295E-02 -0.42782557E-03 1 11 -0.54124426E-03 -0.23181912E-03 1 12 -0.22154503E-02 -0.94630442E-03 1 13 -0.81146217E-03 -0.34533497E-03 1 14 -0.19256154E-05 -0.85211037E-06 1 15 -0.11222277E-05 -0.64313375E-06 2 1 -0.81899164E-01 0.10253739E-04 2 2 -0.21076568E-02 -0.14431522E-03 2 3 0.15143577E-02 0.11868088E-03 2 4 0.22849280E-02 0.17909309E-03 2 5 -0.10260831E-03 -0.81132865E-05 2 6 0.67298802E-02 0.57042492E-03 2 7 0.24984269E-02 0.11914099E-03 2 8 0.44901454E-02 0.52990962E-03 2 9 -0.70504396E-02 -0.84532334E-03 2 10 0.76269395E-04 -0.99974455E-05 2 11 -0.39153743E-04 -0.31460409E-04 2 12 0.33986981E-04 0.27996674E-04 2 13 0.28165667E-04 0.19602549E-04 2 14 -0.12743119E-02 -0.19095088E-03 2 15 -0.30017641E-02 -0.41891781E-03 3 1 0.32064431E+00 -0.40381347E-04 3 2 0.82555710E-02 0.56536828E-03 3 3 -0.14502716E-02 -0.11398626E-03 3 4 -0.39955991E-03 -0.31342604E-04 3 5 0.72711502E-04 0.56272261E-05 3 6 0.11037984E-01 0.93553526E-03 3 7 -0.61341618E-02 -0.52020201E-03 3 8 -0.43618323E-02 -0.51303086E-03 3 9 0.13033246E-02 0.14779277E-03 3 10 -0.60260817E-03 -0.12696463E-03 3 11 0.37676574E-05 -0.37459339E-05 3 12 -0.31479918E-04 -0.21451426E-04 3 13 -0.97083192E-05 -0.18305190E-04 3 14 0.49938093E-02 0.73663866E-03 3 15 -0.51931345E-02 -0.71781596E-03 4 1 -0.94254814E+00 0.11919847E-03 4 2 -0.24276142E-01 -0.16623898E-02 4 3 -0.22175373E-02 -0.17309840E-03 4 4 0.17025823E-02 0.13356852E-03 4 5 0.16796463E-02 0.13179132E-03 4 6 -0.28075872E-02 -0.23767743E-03 4 7 0.65111525E-02 0.55254209E-03 4 8 -0.77416487E-02 -0.98432924E-03 4 9 -0.53378159E-02 -0.63583454E-03 4 10 0.32934126E-02 0.38949410E-03 4 11 -0.30435408E-04 -0.25384021E-04 4 12 -0.59769692E-04 -0.56215445E-04 4 13 0.32362456E-04 0.25504060E-04 4 14 -0.14714562E-01 -0.21546950E-02 4 15 0.14517131E-02 0.19752114E-03 ************** ! The 2 -th eigen state. The transition energy is: 0.63260423 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 0.99936; Y -0.00002 total 0.99934 / 1.00000 The Chi_i_i is Total 1 2 3 0.36277613E-01 0.27005843E-01 0.92705866E-02 0.11840363E-05 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 1 -0.63126 0.00008 3 1 -0.74805 0.00009 4 1 -0.19963 0.00003 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.15048156E-06 0.42030685E-06 1 2 -0.11259075E-06 -0.34761689E-06 1 3 -0.19897116E-03 -0.81620821E-04 1 4 -0.11417618E-02 -0.44669966E-03 1 5 0.19442548E-02 0.78471115E-03 1 6 -0.75643904E-07 -0.18327252E-05 1 7 0.17499865E-06 -0.11811624E-05 1 8 -0.94488022E-03 -0.34440118E-03 1 9 0.16910219E-02 0.62702212E-03 1 10 0.32706948E-02 0.11987877E-02 1 11 0.19070247E-02 0.81100301E-03 1 12 -0.90246825E-03 -0.38987191E-03 1 13 0.11922990E-02 0.51972530E-03 1 14 -0.10927406E-05 -0.65066260E-06 1 15 0.11460784E-05 0.18342717E-05 2 1 -0.63125656E+00 0.79592721E-04 2 2 -0.16255235E-01 -0.11131333E-02 2 3 0.12705046E-02 0.99901526E-04 2 4 -0.21082138E-02 -0.16521686E-03 2 5 0.12833181E-02 0.10070457E-03 2 6 0.74640010E-02 0.63284700E-03 2 7 0.40685953E-02 0.22977142E-03 2 8 0.31169398E-02 0.35229689E-03 2 9 0.60342808E-02 0.73750285E-03 2 10 0.50545281E-02 0.58377926E-03 2 11 0.48548338E-04 0.52757471E-04 2 12 0.48759737E-05 0.90569298E-05 2 13 -0.27447148E-06 -0.20919385E-04 2 14 -0.98297371E-02 -0.14536927E-02 2 15 -0.33097811E-02 -0.46512221E-03 3 1 -0.74805122E+00 0.94869957E-04 3 2 -0.19269820E-01 -0.13196012E-02 3 3 -0.52557855E-04 -0.36171997E-05 3 4 -0.16698482E-02 -0.13085883E-03 3 5 -0.27337441E-02 -0.21398541E-03 3 6 0.92513258E-03 0.78670734E-04 3 7 0.58999037E-02 0.50049537E-03 3 8 0.15801083E-02 0.20821751E-03 3 9 0.56362813E-02 0.67316296E-03 3 10 -0.78855171E-02 -0.10322537E-02 3 11 -0.22446299E-05 -0.33649324E-04 3 12 0.17201179E-04 0.40320322E-04 3 13 -0.84469394E-04 -0.11145478E-03 3 14 -0.11714377E-01 -0.17018376E-02 3 15 -0.26195998E-03 -0.37863729E-04 4 1 -0.19962830E+00 0.25421903E-04 4 2 -0.51439179E-02 -0.35222253E-03 4 3 -0.73591966E-03 -0.57652286E-04 4 4 0.11895482E-02 0.93244746E-04 4 5 -0.69346249E-03 -0.54337463E-04 4 6 0.12340862E-01 0.10460979E-02 4 7 -0.10974181E-03 -0.92994693E-05 4 8 -0.18967149E-02 -0.30256055E-03 4 9 -0.33956144E-02 -0.39476118E-03 4 10 -0.27935944E-02 -0.34708390E-03 4 11 -0.32509718E-04 -0.42393127E-04 4 12 -0.27984247E-04 -0.56211980E-04 4 13 -0.92615483E-05 -0.24435849E-04 4 14 -0.31372048E-02 -0.44701617E-03 4 15 -0.56440592E-02 -0.78436878E-03 ************** ! The 3 -th eigen state. The transition energy is: 0.63260546 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 0.99931 / 1.00000 The Chi_i_i is Total 1 2 3 0.36199633E-01 0.26101583E-03 0.62540906E-03 0.35313208E-01 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 1 -0.76989 0.00010 3 1 0.57924 -0.00007 4 1 0.26395 -0.00003 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.86819106E-07 0.35726289E-07 1 2 0.11544303E-06 -0.22203170E-07 1 3 0.17456740E-03 0.76413314E-04 1 4 -0.19595563E-02 -0.79800978E-03 1 5 -0.11273057E-02 -0.46910465E-03 1 6 -0.69007536E-06 0.14113376E-05 1 7 0.53187091E-06 0.12585365E-05 1 8 0.69823885E-03 0.24716300E-03 1 9 0.34029478E-02 0.12371566E-02 1 10 -0.15583230E-02 -0.55854089E-03 1 11 0.13905028E-02 0.60041749E-03 1 12 0.38613265E-03 0.17491576E-03 1 13 -0.19521850E-02 -0.85400736E-03 1 14 -0.12629544E-05 -0.61577498E-06 1 15 -0.51990424E-05 -0.27015268E-05 2 1 -0.76988635E+00 0.97817766E-04 2 2 -0.19834613E-01 -0.13582097E-02 2 3 0.16452660E-02 0.12949654E-03 2 4 -0.15885808E-03 -0.12253005E-04 2 5 0.15570512E-02 0.12211784E-03 2 6 -0.53321908E-03 -0.44851760E-04 2 7 -0.11153815E-01 -0.59304048E-03 2 8 0.40183897E-02 0.53723540E-03 2 9 0.18410962E-04 -0.20798485E-04 2 10 0.57135170E-02 0.77053464E-03 2 11 0.19168497E-04 0.14049998E-04 2 12 0.40106649E-04 0.45909831E-04 2 13 0.38855214E-04 0.79424845E-04 2 14 -0.12064893E-01 -0.17446690E-02 2 15 -0.15409757E-04 0.16568934E-04 3 1 0.57924390E+00 -0.74021604E-04 3 2 0.14928788E-01 0.10222882E-02 3 3 -0.43459086E-03 -0.34520010E-04 3 4 -0.14671607E-02 -0.11515977E-03 3 5 0.23588002E-02 0.18472372E-03 3 6 0.29144608E-02 0.24674802E-03 3 7 0.76365966E-02 0.64671253E-03 3 8 -0.26984093E-02 -0.37817082E-03 3 9 0.40705218E-02 0.51863892E-03 3 10 0.72981409E-02 0.11104677E-02 3 11 0.56667043E-04 0.11661251E-03 3 12 -0.34971703E-04 -0.78521080E-04 3 13 0.60829578E-04 0.13733339E-03 3 14 0.91353496E-02 0.13078267E-02 3 15 -0.11279982E-02 -0.15449019E-03 4 1 0.26394927E+00 -0.33867833E-04 4 2 0.68050003E-02 0.46598165E-03 4 3 0.24611582E-02 0.19268279E-03 4 4 0.11466550E-02 0.89778211E-04 4 5 0.65686222E-04 0.50293318E-05 4 6 0.52974871E-03 0.44708037E-04 4 7 0.76890121E-02 0.65138907E-03 4 8 0.74706252E-02 0.11115125E-02 4 9 -0.37504637E-02 -0.48670636E-03 4 10 0.14587516E-02 0.21097122E-03 4 11 -0.14998996E-04 0.45434826E-05 4 12 0.81873188E-04 0.15165217E-03 4 13 0.29092884E-04 0.65849539E-04 4 14 0.41662786E-02 0.58149388E-03 4 15 0.57157633E-06 0.13179019E-04 ************** ! The 4 -th eigen state. The transition energy is: 0.72922365 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00013; Y -0.00013 In the occ-virt project subspace the total Fxy is: X 0.99896; Y -0.00002 total 0.99894 / 1.00000 The Chi_i_i is Total 1 2 3 0.27468352E-01 0.46078930E-02 0.22860429E-01 0.30353375E-07 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 2 0.13036 -0.00018 3 2 -0.48361 0.00068 4 2 0.86253 -0.00122 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.91314165E-07 0.41949185E-07 1 2 0.22501752E-07 0.84198105E-08 1 3 -0.36865212E-02 -0.98675340E-03 1 4 -0.38148410E-03 -0.10234459E-03 1 5 -0.10810267E-02 -0.29044805E-03 1 6 0.45549948E-06 0.24165026E-06 1 7 -0.31346148E-06 0.45873661E-07 1 8 -0.46272225E-02 -0.13231795E-02 1 9 0.76198052E-03 0.21746325E-03 1 10 -0.23931462E-02 -0.68439411E-03 1 11 -0.76951771E-03 -0.23378737E-03 1 12 -0.29728186E-02 -0.90253731E-03 1 13 -0.18066264E-02 -0.55066275E-03 1 14 -0.27998178E-05 -0.87699948E-06 1 15 -0.31141819E-05 -0.12034752E-05 2 1 -0.30696694E-02 0.21472718E-03 2 2 0.13035684E+00 -0.18438920E-03 2 3 -0.41725499E-02 -0.31552414E-04 2 4 -0.63456219E-02 -0.47847293E-04 2 5 -0.34350271E-04 -0.32300639E-06 2 6 0.17730153E-01 0.24640453E-03 2 7 0.36399062E-03 -0.77611772E-05 2 8 0.21231771E-02 0.84211486E-04 2 9 -0.34466475E-02 -0.13821735E-03 2 10 0.15217943E-03 0.30451995E-05 2 11 -0.17525781E-03 0.86476443E-05 2 12 0.15567999E-03 -0.70338952E-05 2 13 0.12709020E-03 -0.28243362E-05 2 14 -0.35988934E-02 -0.29026643E-03 2 15 -0.33402728E-02 -0.27403236E-03 3 1 0.11394601E-01 -0.79706326E-03 3 2 -0.48361410E+00 0.68444691E-03 3 3 0.38686609E-02 0.28938031E-04 3 4 0.11573532E-02 0.84802739E-05 3 5 -0.19249522E-02 -0.14647451E-04 3 6 0.34630289E-01 0.48139371E-03 3 7 -0.16999604E-01 -0.23640832E-03 3 8 -0.22066462E-02 -0.86323599E-04 3 9 0.57129006E-03 0.19465192E-04 3 10 0.54134395E-03 0.15117435E-04 3 11 0.23489619E-04 0.61975184E-05 3 12 -0.13690679E-03 0.34571561E-05 3 13 -0.13106024E-04 0.10778212E-04 3 14 0.13341262E-01 0.10764146E-02 3 15 -0.67389271E-02 -0.55258997E-03 4 1 -0.20333437E-01 0.14223059E-02 4 2 0.86253328E+00 -0.12211515E-02 4 3 0.43999984E-02 0.33634728E-04 4 4 -0.44898384E-02 -0.33422529E-04 4 5 -0.45285616E-02 -0.34058752E-04 4 6 -0.12375342E-01 -0.17210946E-03 4 7 0.23500687E-01 0.32674815E-03 4 8 -0.29348211E-02 -0.12458679E-03 4 9 -0.24671614E-02 -0.99828064E-04 4 10 0.16942013E-02 0.66710744E-04 4 11 -0.11821118E-03 0.64069974E-05 4 12 -0.21589522E-03 0.19098991E-04 4 13 0.15829954E-03 -0.76215247E-05 4 14 -0.23839034E-01 -0.19249465E-02 4 15 0.26077538E-02 0.21382721E-03 ************** ! The 5 -th eigen state. The transition energy is: 0.72922485 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00013; Y -0.00013 In the occ-virt project subspace the total Fxy is: X 0.99896; Y -0.00002 total 0.99894 / 1.00000 The Chi_i_i is Total 1 2 3 0.27473367E-01 0.20770708E-01 0.41808779E-02 0.25217810E-02 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 2 -0.84717 0.00120 3 2 -0.50335 0.00071 4 2 -0.15419 0.00022 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.12200805E-05 -0.35632070E-06 1 2 0.97916385E-06 0.27033958E-06 1 3 0.43117645E-03 0.11535675E-03 1 4 0.29107431E-02 0.77808198E-03 1 5 -0.24963025E-02 -0.67051384E-03 1 6 0.16736640E-06 0.13927673E-05 1 7 -0.50970198E-06 0.83117645E-06 1 8 0.12009502E-02 0.34232666E-03 1 9 -0.37326943E-02 -0.10695163E-02 1 10 -0.35144450E-02 -0.10040695E-02 1 11 -0.32668125E-02 -0.99279435E-03 1 12 0.12498345E-02 0.38056739E-03 1 13 -0.67626285E-03 -0.20795975E-03 1 14 0.26716711E-05 0.80289780E-06 1 15 0.13063507E-05 -0.87457074E-06 2 1 0.19964149E-01 -0.13964444E-02 2 2 -0.84717163E+00 0.11991037E-02 2 3 0.47409989E-02 0.35631077E-04 2 4 -0.49470008E-02 -0.37852723E-04 2 5 0.44630317E-02 0.33585833E-04 2 6 -0.22433891E-01 -0.31176199E-03 2 7 -0.62657521E-03 -0.93660610E-05 2 8 -0.20401940E-02 -0.76046147E-04 2 9 -0.24504710E-02 -0.99372037E-04 2 10 -0.29988289E-02 -0.12251768E-03 2 11 -0.24609852E-03 0.12581192E-04 2 12 -0.95141595E-04 -0.46926194E-06 2 13 -0.10749424E-03 0.16195592E-04 2 14 0.23420355E-01 0.18914690E-02 2 15 0.42362880E-02 0.34865793E-03 3 1 0.11870418E-01 -0.83032531E-03 3 2 -0.50335404E+00 0.71279510E-03 3 3 -0.67916016E-03 -0.53031408E-05 3 4 -0.53276385E-02 -0.40404575E-04 3 5 -0.47162951E-02 -0.35797917E-04 3 6 -0.74486376E-02 -0.10350474E-03 3 7 -0.23877247E-01 -0.33177874E-03 3 8 -0.19511604E-03 -0.79084772E-05 3 9 -0.30418361E-02 -0.12382414E-03 3 10 0.24280218E-02 0.10273980E-03 3 11 -0.12781877E-03 0.15695895E-04 3 12 0.10809869E-04 -0.69345836E-05 3 13 0.20450745E-03 -0.21086983E-05 3 14 0.13870981E-01 0.11174082E-02 3 15 0.11368518E-02 0.94294083E-04 4 1 0.36387387E-02 -0.25452455E-03 4 2 -0.15418979E+00 0.21841086E-03 4 3 -0.50874924E-04 -0.33028535E-06 4 4 0.41146427E-02 0.31034575E-04 4 5 -0.14142272E-02 -0.10662635E-04 4 6 -0.36172129E-01 -0.50268499E-03 4 7 -0.84338592E-02 -0.11705102E-03 4 8 -0.14679320E-04 0.21152373E-05 4 9 0.21401990E-02 0.83094953E-04 4 10 0.93335520E-03 0.36567326E-04 4 11 0.14002736E-03 0.13141833E-05 4 12 -0.47542179E-04 0.10013478E-04 4 13 -0.36710580E-04 0.45572374E-05 4 14 0.42434145E-02 0.34087630E-03 4 15 0.67567474E-02 0.55424244E-03 ************** ! The 6 -th eigen state. The transition energy is: 0.72923778 The two digitals below indicate the importance of doing beyong TDA: Components: X 1.00013; Y -0.00013 In the occ-virt project subspace the total Fxy is: X 0.99888; Y -0.00001 total 0.99886 / 1.00000 The Chi_i_i is Total 1 2 3 0.27225503E-01 0.20682307E-02 0.42584671E-03 0.24731426E-01 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 2 0.51032 -0.00073 3 2 -0.71289 0.00102 4 2 -0.47687 0.00068 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.47964295E-06 -0.13256734E-06 1 2 0.35675514E-06 0.99432361E-07 1 3 0.10704035E-02 0.29525310E-03 1 4 -0.25197140E-02 -0.69200839E-03 1 5 -0.27566134E-02 -0.75537462E-03 1 6 0.20802023E-05 0.27187397E-05 1 7 0.17853342E-05 0.21254312E-05 1 8 0.22673869E-02 0.63042523E-03 1 9 0.37306900E-02 0.10391478E-02 1 10 -0.32238050E-02 -0.89380422E-03 1 11 0.12053293E-02 0.37212149E-03 1 12 0.15438362E-02 0.47708205E-03 1 13 -0.30477489E-02 -0.94088747E-03 1 14 -0.35278601E-06 -0.15461582E-06 1 15 -0.56815028E-05 -0.40939617E-05 2 1 -0.12144034E-01 0.84971695E-03 2 2 0.51031600E+00 -0.72681714E-03 2 3 -0.18673821E-02 -0.13869669E-04 2 4 -0.20580388E-03 -0.11235736E-05 2 5 -0.23884779E-02 -0.17973228E-04 2 6 -0.12004893E-01 -0.16669665E-03 2 7 -0.17416314E-01 -0.55215813E-04 2 8 0.12682959E-02 0.95456947E-04 2 9 -0.43724792E-03 -0.32702296E-04 2 10 0.26541954E-02 0.15753571E-03 2 11 0.46880464E-04 -0.82729026E-05 2 12 0.16998848E-03 0.14698854E-04 2 13 -0.13866225E-03 0.40881005E-04 2 14 -0.13931960E-01 -0.11146591E-02 2 15 0.21940481E-02 0.18138068E-03 3 1 0.16976075E-01 -0.11878690E-02 3 2 -0.71289228E+00 0.10157991E-02 3 3 0.20398939E-03 0.12125828E-05 3 4 0.23426616E-02 0.17239372E-04 3 5 -0.72399517E-02 -0.54790071E-04 3 6 0.13782235E-02 0.19035323E-04 3 7 0.19373004E-01 0.26880840E-03 3 8 -0.15846599E-02 -0.97022858E-04 3 9 0.15355550E-02 0.86522138E-04 3 10 0.70739068E-02 0.46156491E-03 3 11 -0.21138781E-03 0.51822844E-04 3 12 0.12237828E-03 -0.44610469E-04 3 13 -0.15544802E-04 0.83655070E-04 3 14 0.19493800E-01 0.15632078E-02 3 15 -0.59461947E-04 -0.21715228E-05 4 1 0.11362331E-01 -0.79502329E-03 4 2 -0.47687317E+00 0.67974064E-03 4 3 -0.70322515E-02 -0.53306434E-04 4 4 -0.10957768E-02 -0.85702060E-05 4 5 -0.13097479E-03 -0.11144234E-05 4 6 -0.83783445E-02 -0.11644319E-03 4 7 0.18234194E-01 0.25305308E-03 4 8 0.67207947E-02 0.43422332E-03 4 9 -0.10674163E-02 -0.77520029E-04 4 10 0.13383645E-02 0.78917369E-04 4 11 -0.16695785E-03 0.17136900E-04 4 12 0.39472737E-05 0.71922668E-04 4 13 -0.76381113E-04 0.31107733E-04 4 14 0.12975727E-01 0.10345657E-02 4 15 0.20582571E-02 0.16379060E-03 ************** ! The 7 -th eigen state. The transition energy is: 0.73664852 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 0.99890; Y -0.00001 total 0.99888 / 1.00000 The Chi_i_i is Total 1 2 3 0.23159015E-02 0.37564574E-03 0.93685517E-03 0.10034006E-02 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 3 0.14373 0.00035 2 4 0.41552 0.00102 3 3 -0.13840 -0.00034 3 5 0.77380 0.00190 4 3 0.36578 0.00090 4 5 0.20639 0.00051 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.18044147E-05 0.60545813E-08 1 2 -0.15792445E-05 -0.25798855E-07 1 3 -0.25155076E-03 -0.14876100E-03 1 4 -0.93827889E-03 -0.21263079E-03 1 5 -0.28235639E-02 -0.85996985E-03 1 6 -0.11804562E-05 -0.18896557E-05 1 7 0.20655234E-05 -0.77475188E-06 1 8 -0.43762683E-03 -0.12023657E-03 1 9 -0.19089193E-02 -0.54240581E-03 1 10 0.50624603E-02 0.14564259E-02 1 11 -0.38251259E-03 -0.21230768E-03 1 12 0.47286844E-03 0.11397397E-03 1 13 -0.27002502E-02 -0.96173671E-03 1 14 -0.21295415E-05 -0.41304721E-06 1 15 0.67593535E-05 0.26440321E-05 2 1 0.67694860E-03 -0.51718690E-04 2 2 0.95903107E-03 -0.59852275E-05 2 3 0.14373483E+00 0.35342498E-03 2 4 0.41552191E+00 0.10210064E-02 2 5 0.38430527E-01 0.94322011E-04 2 6 0.23851588E-02 0.21199075E-04 2 7 -0.95176835E-02 -0.25222430E-03 2 8 0.39904586E-02 0.19450328E-03 2 9 -0.13566260E-01 -0.76753251E-03 2 10 0.12653737E-02 -0.99463561E-06 2 11 -0.15209687E-03 -0.21551366E-03 2 12 0.52282589E-03 0.93901455E-04 2 13 0.93131989E-03 0.14583710E-03 2 14 -0.32671887E-03 -0.23751576E-05 2 15 0.29843107E-03 0.10182634E-04 3 1 -0.46778109E-02 0.35613515E-03 3 2 -0.11118106E-01 0.72143089E-04 3 3 -0.13840295E+00 -0.33984587E-03 3 4 0.34743485E-02 0.84123753E-05 3 5 0.77380038E+00 0.19005802E-02 3 6 -0.26549931E-02 -0.23082543E-04 3 7 0.11146657E-03 0.10616491E-05 3 8 -0.92925828E-02 -0.48742407E-03 3 9 -0.18625302E-02 -0.13938192E-03 3 10 0.22785750E-01 0.11227533E-02 3 11 0.16645616E-02 0.17377788E-03 3 12 -0.11885890E-02 -0.22383914E-03 3 13 0.23870226E-02 0.39942704E-03 3 14 0.23925070E-02 0.20159518E-03 3 15 -0.67302702E-03 0.40030264E-04 4 1 -0.50586783E-03 0.38218798E-04 4 2 -0.38317692E-03 0.27283594E-05 4 3 0.36577893E+00 0.89880946E-03 4 4 0.91745627E-01 0.22515349E-03 4 5 0.20638697E+00 0.50669745E-03 4 6 0.55683034E-02 0.49168160E-04 4 7 -0.45578109E-02 -0.39935209E-04 4 8 0.95876870E-02 0.35847137E-03 4 9 -0.34251802E-02 -0.17591896E-03 4 10 0.83944806E-02 0.45022209E-03 4 11 0.24568178E-03 0.49479860E-04 4 12 0.22442450E-02 0.16863802E-03 4 13 0.96288161E-03 0.18696045E-03 4 14 0.36241249E-03 0.34362885E-05 4 15 0.13224092E-02 -0.50280883E-04 ************** ! The 8 -th eigen state. The transition energy is: 0.73664921 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 0.99885; Y -0.00001 total 0.99884 / 1.00000 The Chi_i_i is Total 1 2 3 0.22260783E-02 0.16768145E-02 0.54521082E-03 0.40529587E-05 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 3 -0.49139 -0.00121 2 4 -0.18982 -0.00047 2 5 -0.18601 -0.00046 3 3 0.29541 0.00073 3 4 0.31782 0.00078 3 5 0.19056 0.00047 4 3 0.39498 0.00097 4 4 -0.49627 -0.00122 4 5 -0.24201 -0.00059 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.24713365E-05 -0.14853530E-06 1 2 -0.18378936E-05 0.15904947E-06 1 3 0.22407735E-02 0.80929997E-03 1 4 0.10414787E-02 0.40551789E-03 1 5 -0.67799808E-03 -0.21589191E-03 1 6 0.20399528E-05 -0.11520324E-05 1 7 -0.27220219E-05 -0.86165326E-06 1 8 -0.46188486E-02 -0.13394140E-02 1 9 0.21938651E-02 0.63625876E-03 1 10 0.51906859E-03 0.14994238E-03 1 11 -0.72913815E-03 -0.32011307E-03 1 12 0.22583727E-02 0.94760625E-03 1 13 0.39414121E-03 0.20208040E-03 1 14 -0.16600021E-05 0.17656652E-06 1 15 -0.35729742E-05 0.44813970E-06 2 1 -0.23833413E-02 0.18190211E-03 2 2 -0.64978929E-02 0.41795420E-04 2 3 -0.49138850E+00 -0.12072118E-02 2 4 -0.18982383E+00 -0.46609893E-03 2 5 -0.18600907E+00 -0.45688999E-03 2 6 0.57189542E-02 0.50489210E-04 2 7 -0.16783447E-02 -0.28489346E-04 2 8 -0.13995625E-01 -0.82935580E-03 2 9 0.67901624E-02 0.40421829E-03 2 10 -0.83030784E-02 -0.49948843E-03 2 11 -0.81909651E-06 -0.54281002E-05 2 12 -0.25139936E-03 -0.27852050E-03 2 13 -0.14808402E-03 -0.24539091E-03 2 14 0.12826031E-02 0.14758353E-03 2 15 0.14971625E-02 -0.11968595E-03 3 1 -0.24043818E-05 -0.98564367E-07 3 2 0.27928472E-03 -0.16446948E-05 3 3 0.29540767E+00 0.72549629E-03 3 4 0.31782000E+00 0.78059601E-03 3 5 0.19055796E+00 0.46802151E-03 3 6 0.63313529E-02 0.56250669E-04 3 7 -0.53663702E-03 -0.46154275E-05 3 8 0.78270398E-02 0.46518895E-03 3 9 -0.10706478E-01 -0.63647427E-03 3 10 0.68425703E-02 0.37643410E-03 3 11 0.13206577E-03 -0.99559459E-04 3 12 0.79480225E-04 0.16933712E-03 3 13 0.59640374E-03 0.25532771E-03 3 14 -0.10625518E-03 -0.18002748E-04 3 15 0.18351517E-02 -0.14235973E-03 4 1 -0.39211338E-02 0.29860950E-03 4 2 -0.10158292E-01 0.65415801E-04 4 3 0.39497568E+00 0.97015428E-03 4 4 -0.49627289E+00 -0.12185560E-02 4 5 -0.24201209E+00 -0.59402648E-03 4 6 0.23738176E-02 0.20900952E-04 4 7 0.41955235E-02 0.37133932E-04 4 8 0.13849527E-01 0.78949211E-03 4 9 0.15819154E-01 0.94045269E-03 4 10 -0.37981071E-02 -0.23436241E-03 4 11 0.31240202E-03 0.26984497E-03 4 12 0.54130959E-03 0.26818287E-03 4 13 -0.75890630E-04 -0.22097987E-03 4 14 0.20291943E-02 0.22458916E-03 4 15 0.57728438E-03 -0.34849616E-04 ************** ! The 9 -th eigen state. The transition energy is: 0.73664989 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 0.99885 / 1.00000 The Chi_i_i is Total 1 2 3 0.22548291E-02 0.18414249E-03 0.74683404E-03 0.13238526E-02 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 3 0.24962 0.00061 2 4 -0.51400 -0.00126 2 5 0.40351 0.00099 3 4 -0.38511 -0.00095 4 3 0.52079 0.00128 4 4 0.14379 0.00035 4 5 -0.24738 -0.00061 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 -0.69581537E-06 0.32291182E-06 1 2 0.31011994E-06 -0.34827742E-06 1 3 0.12582557E-02 0.42410072E-03 1 4 -0.23697793E-02 -0.78461757E-03 1 5 0.21559203E-03 0.18158013E-03 1 6 0.63789541E-06 -0.65659519E-06 1 7 -0.22071177E-05 -0.87430213E-06 1 8 -0.23188230E-02 -0.67218895E-03 1 9 -0.44049033E-02 -0.12762261E-02 1 10 -0.15443535E-02 -0.45281332E-03 1 11 0.22873773E-02 0.94204885E-03 1 12 0.89653542E-03 0.32936798E-03 1 13 -0.54339386E-03 -0.11936999E-03 1 14 -0.91829004E-06 -0.72517142E-06 1 15 0.39694189E-05 0.17734721E-05 2 1 0.39186808E-02 -0.29861741E-03 2 2 0.97706659E-02 -0.63188420E-04 2 3 0.24961591E+00 0.61314418E-03 2 4 -0.51400134E+00 -0.12628415E-02 2 5 0.40350868E+00 0.99111042E-03 2 6 -0.30240871E-03 -0.26492493E-05 2 7 -0.56248648E-02 -0.11178070E-03 2 8 0.53702752E-02 0.30080652E-03 2 9 0.15000604E-01 0.89572127E-03 2 10 0.15211343E-01 0.86269645E-03 2 11 0.43925635E-03 0.44025087E-03 2 12 0.25772976E-03 0.51933732E-04 2 13 0.53283425E-03 0.10258540E-03 2 14 -0.20097077E-02 -0.21134289E-03 2 15 -0.36566247E-03 0.33859830E-04 3 1 0.60013899E-03 -0.45670568E-04 3 2 0.23493026E-02 -0.15365953E-04 3 3 0.77840766E-01 0.19121830E-03 3 4 -0.38511111E+00 -0.94598101E-03 3 5 0.28037615E-01 0.69066614E-04 3 6 0.15531790E-02 0.13625108E-04 3 7 -0.69337079E-02 -0.61183151E-04 3 8 0.23376690E-02 0.16245090E-03 3 9 0.11845365E-01 0.68662525E-03 3 10 0.19693021E-02 0.13424981E-04 3 11 0.95478206E-03 0.22944411E-03 3 12 -0.41601658E-03 0.35412592E-04 3 13 0.80345695E-03 -0.98893373E-04 3 14 -0.40108888E-03 -0.78628951E-04 3 15 0.61439970E-03 -0.52503452E-04 4 1 -0.24509504E-02 0.18639954E-03 4 2 -0.58404949E-02 0.37828741E-04 4 3 0.52079147E+00 0.12787134E-02 4 4 0.14378528E+00 0.35298480E-03 4 5 -0.24737684E+00 -0.60724399E-03 4 6 -0.50602581E-02 -0.44681393E-04 4 7 -0.14625904E-02 -0.12925232E-04 4 8 0.17235803E-01 0.92123549E-03 4 9 -0.42899580E-02 -0.24027044E-03 4 10 -0.47316916E-02 -0.30086075E-03 4 11 0.11030016E-04 -0.86346045E-04 4 12 0.13845398E-02 0.37101167E-03 4 13 0.32410706E-03 -0.26616197E-04 4 14 0.12739712E-02 0.12666867E-03 4 15 -0.16705329E-02 0.14024469E-03 ************** ! The 10 -th eigen state. The transition energy is: 0.73730366 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 0.99919; Y -0.00001 total 0.99918 / 1.00000 The Chi_i_i is Total 1 2 3 0.20601009E-08 0.24444598E-10 0.11517982E-08 0.88385804E-09 Now is the components analysis of this transition. First we print out only the principle components. occ virt FX FY 2 4 -0.42188 -0.00085 2 5 -0.19407 -0.00039 3 3 -0.57324 -0.00115 3 4 0.28574 0.00057 3 5 -0.13708 -0.00028 4 3 0.29122 0.00059 4 5 0.50786 0.00102 Now for all the calculated particle and hole pairs : occ virt FX FY 1 1 0.85537303E-06 0.14614562E-06 1 2 -0.97972007E-06 -0.19469933E-06 1 3 0.17388230E-05 0.99937848E-06 1 4 0.37564851E-06 -0.35151510E-06 1 5 0.10842683E-05 0.11158895E-05 1 6 -0.12528799E-02 -0.39546938E-03 1 7 0.16911505E-02 0.53254868E-03 1 8 -0.21353143E-05 0.23231131E-06 1 9 0.12269925E-05 0.34326145E-06 1 10 -0.35179426E-05 -0.13299340E-05 1 11 0.15764364E-05 0.10429855E-05 1 12 0.22430216E-06 0.56060625E-06 1 13 0.24668709E-05 0.12626757E-05 1 14 -0.42171582E-06 -0.23203977E-07 1 15 0.12816298E-02 0.44165176E-03 2 1 0.59076107E-07 0.52003682E-07 2 2 -0.23541630E-04 0.68264294E-08 2 3 -0.66411648E-01 -0.13378388E-03 2 4 -0.42188135E+00 -0.84916611E-03 2 5 -0.19407002E+00 -0.39060056E-03 2 6 0.79831319E-05 0.17108389E-06 2 7 0.55941302E-04 0.13255234E-05 2 8 0.53590831E-03 0.40555242E-04 2 9 -0.11874283E-01 -0.87160290E-03 2 10 0.47150220E-02 0.34506130E-03 2 11 0.10013337E-01 0.54583880E-03 2 12 -0.12890904E-02 -0.67368835E-04 2 13 -0.13306365E-01 -0.72893636E-03 2 14 0.66435903E-05 0.30957835E-06 2 15 -0.33058979E-04 -0.28695529E-06 3 1 0.86417550E-05 -0.21909662E-06 3 2 0.57472093E-05 -0.66484010E-07 3 3 -0.57324454E+00 -0.11534918E-02 3 4 0.28573794E+00 0.57486574E-03 3 5 -0.13708267E+00 -0.27579110E-03 3 6 0.28367884E-04 0.39829484E-07 3 7 0.45033451E-04 0.17094411E-06 3 8 0.14609673E-01 0.10837825E-02 3 9 0.70333883E-02 0.52410806E-03 3 10 0.72384206E-02 0.53672579E-03 3 11 -0.15081087E-01 -0.82578263E-03 3 12 -0.17381690E-01 -0.94903881E-03 3 13 -0.42642668E-02 -0.23128887E-03 3 14 0.77359925E-04 0.12695936E-05 3 15 -0.39528556E-05 0.33553227E-05 4 1 -0.51022859E-05 0.78731190E-07 4 2 0.19820055E-04 0.85214545E-07 4 3 0.29122317E+00 0.58592706E-03 4 4 0.73109322E-01 0.14718945E-03 4 5 0.50785724E+00 0.10214217E-02 4 6 -0.36610034E-05 -0.27282770E-06 4 7 -0.40869071E-04 -0.12244904E-06 4 8 -0.49663531E-02 -0.37059348E-03 4 9 0.32223302E-02 0.23524977E-03 4 10 -0.14975265E-01 -0.10987494E-02 4 11 0.72652823E-02 0.39599037E-03 4 12 0.47262434E-02 0.25809896E-03 4 13 0.19143925E-01 0.10466244E-02 4 14 0.10675313E-03 0.37906852E-05 4 15 0.17307809E-04 -0.38477670E-05 ************** Now generate the eigenvalues list... Now generate the spectrum plot file... Finished linear response calculation... lr_dav_main : 24.07s CPU 26.81s WALL ( 1 calls) read_wf : 0.01s CPU 0.02s WALL ( 1 calls) lr_solve_e : 0.35s CPU 0.35s WALL ( 1 calls) calc_residue : 0.21s CPU 0.21s WALL ( 4 calls) expan_basis : 0.84s CPU 0.85s WALL ( 3 calls) matrix : 0.00s CPU 0.00s WALL ( 4 calls) mGS_orth : 0.77s CPU 0.77s WALL ( 9 calls) mGS_orth_pp : 0.02s CPU 0.03s WALL ( 9 calls) one_step : 21.37s CPU 23.95s WALL ( 4 calls) lr_apply : 20.91s CPU 23.47s WALL ( 114 calls) lr_apply_int : 20.46s CPU 22.97s WALL ( 57 calls) lr_apply_no : 0.45s CPU 0.51s WALL ( 57 calls) h_psi : 1.18s CPU 1.24s WALL ( 156 calls) lr_calc_dens : 0.30s CPU 0.33s WALL ( 57 calls) lr_dvpsi_e : 0.35s CPU 0.35s WALL ( 3 calls) lr_dv_setup : 0.01s CPU 0.01s WALL ( 1 calls) dv_of_drho : 0.47s CPU 0.56s WALL ( 57 calls) interaction : 0.25s CPU 0.28s WALL ( 57 calls) lr_dot : 0.36s CPU 0.37s WALL ( 12428 calls) ortho : 0.03s CPU 0.03s WALL ( 120 calls) lr_ortho : 0.02s CPU 0.02s WALL ( 97 calls) US routines lr_dot_us : 0.87s CPU 0.90s WALL ( 12428 calls) lr_sm1_psi : 0.00s CPU 0.00s WALL ( 114 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 204 calls) fft : 9.77s CPU 11.06s WALL ( 4049 calls) fftw : 1.32s CPU 1.39s WALL ( 850 calls) interpolate : 0.01s CPU 0.01s WALL ( 57 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 3.65s CPU 4.15s WALL ( 4899 calls) Environ routines calc_vsolv : 0.74s CPU 0.83s WALL ( 1 calls) dielectric : 0.03s CPU 0.04s WALL ( 1 calls) get_rhopol : 16.85s CPU 18.88s WALL ( 58 calls) calc_veps : 0.02s CPU 0.02s WALL ( 1 calls) calc_vsolven : 18.84s CPU 21.19s WALL ( 57 calls) turboTDDFT : 24.07s CPU 26.81s WALL This run was terminated on: 15:46:44 21Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=