mirror of https://github.com/QMCPACK/qmcpack.git
469 lines
26 KiB
Plaintext
469 lines
26 KiB
Plaintext
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/converter/test_LiH_pyscf/LiH.py ****
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#! /usr/bin/env python3
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# Note import path which is different to molecule code
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#from pyscf.pbc import gto, scf, df, dft
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from pyscf import gto, scf, df, dft
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import numpy
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cell = gto.M(
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atom ='''Li 0.0 0.0 0.0
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H 0.0 0.0 3.0139239778''',
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basis ='cc-pv5z',
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unit="bohr",
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spin=0,
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verbose = 5,
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cart=False,
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)
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mf = scf.ROHF(cell)
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mf.kernel()
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title='LiH'
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(cell,mf,title)
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#INFO: ******************** input file end ********************
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System: uname_result(system='Linux', node='abenali', release='4.15.0-112-generic', version='#113-Ubuntu SMP Thu Jul 9 23:41:39 UTC 2020', machine='x86_64', processor='x86_64') Threads 8
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Python 3.6.9 (default, Jul 17 2020, 12:50:27)
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[GCC 8.4.0]
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numpy 1.15.4 scipy 1.1.0
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Date: Thu Aug 20 22:39:32 2020
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PySCF version 1.6.4
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PySCF path /home/abenali/Work/src/pyscf/pyscf
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GIT ORIG_HEAD a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
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GIT HEAD ref: refs/heads/master
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GIT master branch a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
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[CONFIG] conf_file None
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[INPUT] verbose = 5
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[INPUT] max_memory = 4000
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[INPUT] num. atoms = 2
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[INPUT] num. electrons = 4
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[INPUT] charge = 0
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[INPUT] spin (= nelec alpha-beta = 2S) = 0
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[INPUT] symmetry False subgroup None
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[INPUT] Mole.unit = bohr
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[INPUT] 1 Li 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
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[INPUT] 2 H 0.000000000000 0.000000000000 1.594899884497 AA 0.000000000000 0.000000000000 3.013923977800 Bohr
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[INPUT] ---------------- BASIS SET ----------------
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[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
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[INPUT] H
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[INPUT] 0 0 [4 /1 ] 402 0.000279
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60.24 0.002165
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13.73 0.011201
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3.905 0.044878
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[INPUT] 0 0 [1 /1 ] 1.283 1
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[INPUT] 0 0 [1 /1 ] 0.4655 1
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[INPUT] 0 0 [1 /1 ] 0.1811 1
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[INPUT] 0 0 [1 /1 ] 0.07279 1
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[INPUT] 1 0 [1 /1 ] 4.516 1
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[INPUT] 1 0 [1 /1 ] 1.712 1
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[INPUT] 1 0 [1 /1 ] 0.649 1
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[INPUT] 1 0 [1 /1 ] 0.246 1
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[INPUT] 2 0 [1 /1 ] 2.95 1
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[INPUT] 2 0 [1 /1 ] 1.206 1
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[INPUT] 2 0 [1 /1 ] 0.493 1
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[INPUT] 3 0 [1 /1 ] 2.506 1
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[INPUT] 3 0 [1 /1 ] 0.875 1
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[INPUT] 4 0 [1 /1 ] 2.358 1
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[INPUT] Li
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[INPUT] 0 0 [10 /2 ] 29493 1.8e-05 -3e-06
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4417.101 0.000141 -2.2e-05
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1005.223 0.000739 -0.000115
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284.7009 0.003107 -0.000487
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92.86543 0.011135 -0.001746
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33.51179 0.03467 -0.00552
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13.0418 0.092171 -0.014928
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5.357536 0.199576 -0.034206
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2.279338 0.328836 -0.062155
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0.99399 0.345975 -0.095902
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[INPUT] 0 0 [1 /1 ] 0.433471 1
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[INPUT] 0 0 [1 /1 ] 0.095566 1
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[INPUT] 0 0 [1 /1 ] 0.044657 1
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[INPUT] 0 0 [1 /1 ] 0.020633 1
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[INPUT] 1 0 [3 /1 ] 11.25 0.001312
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2.5 0.009918
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0.65 0.037542
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[INPUT] 1 0 [1 /1 ] 0.25 1
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[INPUT] 1 0 [1 /1 ] 0.1 1
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[INPUT] 1 0 [1 /1 ] 0.039 1
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[INPUT] 1 0 [1 /1 ] 0.017 1
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[INPUT] 2 0 [1 /1 ] 0.55 1
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[INPUT] 2 0 [1 /1 ] 0.29 1
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[INPUT] 2 0 [1 /1 ] 0.14 1
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[INPUT] 2 0 [1 /1 ] 0.061 1
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[INPUT] 3 0 [1 /1 ] 0.35 1
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[INPUT] 3 0 [1 /1 ] 0.22 1
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[INPUT] 3 0 [1 /1 ] 0.11 1
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[INPUT] 4 0 [1 /1 ] 0.32 1
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[INPUT] 4 0 [1 /1 ] 0.16 1
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[INPUT] 5 0 [1 /1 ] 0.32 1
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nuclear repulsion = 0.995380116451987
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number of shells = 35
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number of NR pGTOs = 163
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number of NR cGTOs = 146
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basis = cc-pv5z
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ecp = {}
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CPU time: 0.24
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******** <class 'pyscf.scf.rohf.ROHF'> ********
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method = ROHF-RHF
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initial guess = minao
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damping factor = 0
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level_shift factor = 0
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DIIS = <class 'pyscf.scf.diis.CDIIS'>
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diis_start_cycle = 1
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diis_space = 8
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SCF conv_tol = 1e-09
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SCF conv_tol_grad = None
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SCF max_cycles = 50
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direct_scf = True
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direct_scf_tol = 1e-13
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chkfile to save SCF result = /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/converter/test_LiH_pyscf/tmpgt6cwggu
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max_memory 4000 MB (current use 77 MB)
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num. doubly occ = 2 num. singly occ = 0
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Set gradient conv threshold to 3.16228e-05
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cond(S) = 36291.97588768766
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E1 = -12.124901401648547 Ecoul = 3.3765979721570476
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init E= -7.75292331303951
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CPU time for initialize scf 17.94 sec, wall time 2.39 sec
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HOMO = -0.301224880147463 LUMO = -0.0297566106659274
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Roothaan mo_energy =
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[-2.48358282 -0.30122488 -0.02975661 0.02640313 0.02640313 0.03769004
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0.06875284 0.08902899 0.08902899 0.13350013 0.16475102 0.16475102
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0.16865252 0.16865252 0.18433746 0.26568968 0.26568968 0.27127604
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0.2866769 0.36322935 0.38952315 0.38952315 0.4009044 0.4009044
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0.40259572 0.40259572 0.48180968 0.492393 0.492393 0.50705245
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0.50705245 0.58885465 0.67840968 0.72328133 0.72328133 0.7502207
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0.7502207 0.77242695 0.77242695 0.7787798 0.7787798 0.77995185
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0.77995185 0.84367246 0.94248888 0.94248888 0.97658977 1.05317039
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1.05317039 1.05865708 1.05865708 1.11720318 1.11720318 1.12494877
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1.19936642 1.22511091 1.22511091 1.24389687 1.24389687 1.39528206
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1.44061451 1.78736953 1.78736953 1.83596489 1.83596489 1.99430918
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1.99430918 1.99971861 1.99971861 2.00137099 2.00137099 2.02587292
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2.02587292 2.03564667 2.03564667 2.03874873 2.03874873 2.06647634
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2.06647634 2.10758097 2.14833459 2.17675492 2.17675492 2.24069337
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2.28405753 2.28405753 2.29133588 2.29133588 2.36999376 2.36999376
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2.37588927 2.37588927 2.48848024 2.48848024 2.49478755 2.71152764
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2.74964778 2.74964778 2.80534292 2.80534292 3.01884819 3.3304342
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3.3304342 3.43688537 3.76887551 3.92109912 3.92109912 4.40802633
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4.40802633 4.48861514 4.48861514 4.56308662 5.28136497 5.28136497
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5.70411906 5.70411906 5.93164745 6.54706588 6.54706588 6.57080843
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10.25106207 12.59928431 12.59928431 12.60045522 12.61697896 12.61697896
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12.61700025 12.61700025 12.65558936 12.65558936 12.75527847 12.75527847
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13.02270691 13.03386943 13.03386943 13.1003455 13.1003455 13.45703284
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13.9512485 13.9512485 14.32271498 14.32271498 14.51844266 17.23168085
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17.23168085 17.37578991]
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E1 = -12.471107439175412 Ecoul = 3.4960525625433303
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cycle= 1 E= -7.9796747601801 delta_E= -0.227 |g|= 0.124 |ddm|= 0.402
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CPU time for cycle= 1 0.96 sec, wall time 0.13 sec
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HOMO = -0.289005302680819 LUMO = -0.00498336743914594
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Roothaan mo_energy =
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[-2.45344818e+00 -2.89005303e-01 -4.98336744e-03 2.75795078e-02
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2.75795078e-02 5.24772746e-02 6.84700184e-02 9.27424886e-02
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9.27424886e-02 1.40392994e-01 1.65696098e-01 1.65696098e-01
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1.75073499e-01 1.75073499e-01 2.00188193e-01 2.70832752e-01
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2.70832752e-01 2.76844492e-01 3.20222597e-01 3.97167853e-01
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3.97167853e-01 4.01372419e-01 4.01372419e-01 4.01850846e-01
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4.04909334e-01 4.04909334e-01 4.69560244e-01 5.08842492e-01
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5.08842492e-01 5.11166851e-01 5.11166851e-01 6.06807696e-01
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7.31492219e-01 7.34190123e-01 7.34190123e-01 7.69114100e-01
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7.69114100e-01 7.73715059e-01 7.73715059e-01 7.83260019e-01
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7.83260019e-01 7.84020680e-01 7.84020680e-01 8.50320933e-01
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9.84126193e-01 9.84126193e-01 1.05697607e+00 1.05697607e+00
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1.06332237e+00 1.06681681e+00 1.06681681e+00 1.10564414e+00
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1.15636978e+00 1.15636978e+00 1.22797289e+00 1.24938831e+00
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1.24938831e+00 1.25490004e+00 1.25490004e+00 1.48753707e+00
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1.50088206e+00 1.89355340e+00 1.89355340e+00 1.91296978e+00
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1.91296978e+00 1.99069694e+00 1.99069694e+00 1.99234315e+00
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1.99234315e+00 1.99697197e+00 1.99697197e+00 2.01139680e+00
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2.01139680e+00 2.05296164e+00 2.05296164e+00 2.06962228e+00
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2.06962228e+00 2.07439511e+00 2.07439511e+00 2.12636994e+00
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2.17317927e+00 2.20041623e+00 2.20041623e+00 2.29330430e+00
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2.29825932e+00 2.29825932e+00 2.30362048e+00 2.30362048e+00
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2.39556487e+00 2.39556487e+00 2.45270203e+00 2.45270203e+00
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2.54474603e+00 2.60823760e+00 2.60823760e+00 2.78878665e+00
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2.78878665e+00 2.79410208e+00 2.81890480e+00 2.81890480e+00
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3.08339755e+00 3.42846125e+00 3.42846125e+00 3.56847850e+00
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3.90945284e+00 4.10070527e+00 4.10070527e+00 4.58708639e+00
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4.58708639e+00 4.67012105e+00 4.67012105e+00 4.73446379e+00
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5.48495830e+00 5.48495830e+00 5.90630966e+00 5.90630966e+00
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6.12838384e+00 6.76110469e+00 6.76110469e+00 6.77864759e+00
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1.02936505e+01 1.28506634e+01 1.28506634e+01 1.28527836e+01
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1.28668622e+01 1.28668622e+01 1.28673403e+01 1.28673403e+01
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1.28984238e+01 1.28984238e+01 1.29950835e+01 1.29950835e+01
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1.32704946e+01 1.32771194e+01 1.32771194e+01 1.33452773e+01
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1.33452773e+01 1.37037945e+01 1.42035654e+01 1.42035654e+01
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1.45721101e+01 1.45721101e+01 1.47690221e+01 1.74955587e+01
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1.74955587e+01 1.76383336e+01]
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E1 = -12.46450216172019 Ecoul = 3.4824278195437035
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cycle= 2 E= -7.9866942257245 delta_E= -0.00702 |g|= 0.0228 |ddm|= 0.0858
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CPU time for cycle= 2 3.73 sec, wall time 0.50 sec
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HOMO = -0.304603433872898 LUMO = -0.00362750762489047
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Roothaan mo_energy =
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[-2.44664363e+00 -3.04603434e-01 -3.62750762e-03 2.80069422e-02
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2.80069422e-02 5.21686951e-02 6.96574291e-02 9.36826988e-02
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9.36826988e-02 1.40482820e-01 1.66787106e-01 1.66787106e-01
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1.73576237e-01 1.73576237e-01 1.99482643e-01 2.72486190e-01
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2.72486190e-01 2.78729885e-01 3.13746194e-01 3.98778819e-01
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3.98778819e-01 3.99735847e-01 3.99735847e-01 4.00519978e-01
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4.05138543e-01 4.05138543e-01 4.69850221e-01 5.08643225e-01
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5.08643225e-01 5.10917548e-01 5.10917548e-01 6.05896061e-01
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7.24497343e-01 7.37491759e-01 7.37491759e-01 7.66935264e-01
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7.66935264e-01 7.75944275e-01 7.75944275e-01 7.83160772e-01
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7.83160772e-01 7.84192275e-01 7.84192275e-01 8.49529146e-01
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9.77228308e-01 9.77228308e-01 1.05300865e+00 1.05999378e+00
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1.05999378e+00 1.06740926e+00 1.06740926e+00 1.10819901e+00
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1.15348508e+00 1.15348508e+00 1.22870008e+00 1.25307184e+00
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1.25307184e+00 1.25392387e+00 1.25392387e+00 1.47692441e+00
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1.49240970e+00 1.88275948e+00 1.88275948e+00 1.90475385e+00
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1.90475385e+00 1.99301579e+00 1.99301579e+00 1.99543378e+00
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1.99543378e+00 2.00090092e+00 2.00090092e+00 2.01278866e+00
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2.01278866e+00 2.05679964e+00 2.05679964e+00 2.07044468e+00
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2.07044468e+00 2.07510661e+00 2.07510661e+00 2.12425349e+00
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2.17405343e+00 2.19605262e+00 2.19605262e+00 2.28263587e+00
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2.30288819e+00 2.30288819e+00 2.30624270e+00 2.30624270e+00
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2.39670384e+00 2.39670384e+00 2.44491893e+00 2.44491893e+00
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2.54168209e+00 2.59138001e+00 2.59138001e+00 2.78748677e+00
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2.78939549e+00 2.78939549e+00 2.82410598e+00 2.82410598e+00
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3.07422234e+00 3.41688547e+00 3.41688547e+00 3.54774724e+00
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3.88378553e+00 4.07571541e+00 4.07571541e+00 4.56328367e+00
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4.56328367e+00 4.64608644e+00 4.64608644e+00 4.71124547e+00
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5.44711649e+00 5.44711649e+00 5.86658471e+00 5.86658471e+00
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6.09319416e+00 6.71750999e+00 6.71750999e+00 6.73487045e+00
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1.02950478e+01 1.28019240e+01 1.28019240e+01 1.28070202e+01
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1.28204682e+01 1.28204682e+01 1.28213751e+01 1.28213751e+01
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1.28496175e+01 1.28496175e+01 1.29402229e+01 1.29402229e+01
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1.32096276e+01 1.32215191e+01 1.32215191e+01 1.32900207e+01
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1.32900207e+01 1.36372673e+01 1.41398894e+01 1.41398894e+01
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1.45081852e+01 1.45081852e+01 1.47067647e+01 1.74232982e+01
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1.74232982e+01 1.75665988e+01]
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E1 = -12.469032820561136 Ecoul = 3.486421657928256
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cycle= 3 E= -7.98723104618089 delta_E= -0.000537 |g|= 0.00629 |ddm|= 0.0325
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CPU time for cycle= 3 3.93 sec, wall time 0.54 sec
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HOMO = -0.302054965521629 LUMO = -0.00363443085237203
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Roothaan mo_energy =
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[-2.44451722e+00 -3.02054966e-01 -3.63443085e-03 2.81254879e-02
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2.81254879e-02 5.23009773e-02 6.99191166e-02 9.40279796e-02
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9.40279796e-02 1.40622623e-01 1.66852939e-01 1.66852939e-01
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1.73918022e-01 1.73918022e-01 1.99650924e-01 2.73075712e-01
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2.73075712e-01 2.78997370e-01 3.14672817e-01 3.98841331e-01
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3.98841331e-01 4.00039825e-01 4.00039825e-01 4.01422144e-01
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4.05312264e-01 4.05312264e-01 4.69789493e-01 5.09480928e-01
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5.09480928e-01 5.11428983e-01 5.11428983e-01 6.06397441e-01
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7.25991092e-01 7.38495339e-01 7.38495339e-01 7.67416995e-01
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7.67416995e-01 7.76086571e-01 7.76086571e-01 7.83626766e-01
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7.83626766e-01 7.84552288e-01 7.84552288e-01 8.50100132e-01
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9.78665411e-01 9.78665411e-01 1.05519940e+00 1.06046750e+00
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1.06046750e+00 1.06823937e+00 1.06823937e+00 1.10835922e+00
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1.15446569e+00 1.15446569e+00 1.22981116e+00 1.25401598e+00
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1.25401598e+00 1.25551732e+00 1.25551732e+00 1.47944066e+00
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1.49465907e+00 1.88543974e+00 1.88543974e+00 1.90701861e+00
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1.90701861e+00 1.99311801e+00 1.99311801e+00 1.99556405e+00
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1.99556405e+00 2.00138378e+00 2.00138378e+00 2.01322145e+00
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2.01322145e+00 2.05820274e+00 2.05820274e+00 2.07247067e+00
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2.07247067e+00 2.07562972e+00 2.07562972e+00 2.12493642e+00
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2.17490259e+00 2.19799582e+00 2.19799582e+00 2.28544696e+00
|
|
2.30406860e+00 2.30406860e+00 2.30777172e+00 2.30777172e+00
|
|
2.39806721e+00 2.39806721e+00 2.44719630e+00 2.44719630e+00
|
|
2.54387592e+00 2.59450742e+00 2.59450742e+00 2.79019055e+00
|
|
2.79166418e+00 2.79166418e+00 2.82562893e+00 2.82562893e+00
|
|
3.07692886e+00 3.41999182e+00 3.41999182e+00 3.55163642e+00
|
|
3.88809845e+00 4.08017826e+00 4.08017826e+00 4.56834004e+00
|
|
4.56834004e+00 4.65163722e+00 4.65163722e+00 4.71640626e+00
|
|
5.45222675e+00 5.45222675e+00 5.87154716e+00 5.87154716e+00
|
|
6.09914313e+00 6.72385366e+00 6.72385366e+00 6.74068321e+00
|
|
1.02970545e+01 1.28096362e+01 1.28096362e+01 1.28150819e+01
|
|
1.28281539e+01 1.28281539e+01 1.28291783e+01 1.28291783e+01
|
|
1.28562971e+01 1.28562971e+01 1.29464860e+01 1.29464860e+01
|
|
1.32169743e+01 1.32283444e+01 1.32283444e+01 1.32971159e+01
|
|
1.32971159e+01 1.36450114e+01 1.41473798e+01 1.41473798e+01
|
|
1.45154898e+01 1.45154898e+01 1.47145384e+01 1.74319979e+01
|
|
1.74319979e+01 1.75753243e+01]
|
|
E1 = -12.471566282074532 Ecoul = 3.488866045375236
|
|
cycle= 4 E= -7.98732012024731 delta_E= -8.91e-05 |g|= 0.00121 |ddm|= 0.0134
|
|
CPU time for cycle= 4 3.08 sec, wall time 0.43 sec
|
|
HOMO = -0.301745548000647 LUMO = -0.00384538833644882
|
|
Roothaan mo_energy =
|
|
[-2.44508132e+00 -3.01745548e-01 -3.84538834e-03 2.80805284e-02
|
|
2.80805284e-02 5.23056510e-02 6.98576015e-02 9.39332771e-02
|
|
9.39332771e-02 1.40528099e-01 1.66728072e-01 1.66728072e-01
|
|
1.73907028e-01 1.73907028e-01 1.99649364e-01 2.72910414e-01
|
|
2.72910414e-01 2.78862102e-01 3.14992342e-01 3.98664138e-01
|
|
3.98664138e-01 4.00024014e-01 4.00024014e-01 4.01401876e-01
|
|
4.05222480e-01 4.05222480e-01 4.69668461e-01 5.09398909e-01
|
|
5.09398909e-01 5.11205846e-01 5.11205846e-01 6.06319587e-01
|
|
7.26106178e-01 7.38174129e-01 7.38174129e-01 7.67389544e-01
|
|
7.67389544e-01 7.75854274e-01 7.75854274e-01 7.83576559e-01
|
|
7.83576559e-01 7.84420387e-01 7.84420387e-01 8.50017200e-01
|
|
9.78826167e-01 9.78826167e-01 1.05555186e+00 1.06015624e+00
|
|
1.06015624e+00 1.06805722e+00 1.06805722e+00 1.10807106e+00
|
|
1.15455877e+00 1.15455877e+00 1.22963681e+00 1.25365239e+00
|
|
1.25365239e+00 1.25534655e+00 1.25534655e+00 1.47982647e+00
|
|
1.49475104e+00 1.88577942e+00 1.88577942e+00 1.90713926e+00
|
|
1.90713926e+00 1.99276221e+00 1.99276221e+00 1.99516995e+00
|
|
1.99516995e+00 2.00098688e+00 2.00098688e+00 2.01290217e+00
|
|
2.01290217e+00 2.05787313e+00 2.05787313e+00 2.07229584e+00
|
|
2.07229584e+00 2.07535570e+00 2.07535570e+00 2.12477466e+00
|
|
2.17465758e+00 2.19792327e+00 2.19792327e+00 2.28562606e+00
|
|
2.30363463e+00 2.30363463e+00 2.30744768e+00 2.30744768e+00
|
|
2.39781290e+00 2.39781290e+00 2.44743725e+00 2.44743725e+00
|
|
2.54376867e+00 2.59503840e+00 2.59503840e+00 2.79025269e+00
|
|
2.79141142e+00 2.79141142e+00 2.82516225e+00 2.82516225e+00
|
|
3.07700405e+00 3.42022934e+00 3.42022934e+00 3.55209615e+00
|
|
3.88866812e+00 4.08104403e+00 4.08104403e+00 4.56902868e+00
|
|
4.56902868e+00 4.65224243e+00 4.65224243e+00 4.71700917e+00
|
|
5.45332307e+00 5.45332307e+00 5.87269399e+00 5.87269399e+00
|
|
6.09993523e+00 6.72480638e+00 6.72480638e+00 6.74172488e+00
|
|
1.02966367e+01 1.28106620e+01 1.28106620e+01 1.28160115e+01
|
|
1.28291505e+01 1.28291505e+01 1.28301522e+01 1.28301522e+01
|
|
1.28574962e+01 1.28574962e+01 1.29478464e+01 1.29478464e+01
|
|
1.32182315e+01 1.32296096e+01 1.32296096e+01 1.32983313e+01
|
|
1.32983313e+01 1.36462349e+01 1.41486756e+01 1.41486756e+01
|
|
1.45168154e+01 1.45168154e+01 1.47157404e+01 1.74332198e+01
|
|
1.74332198e+01 1.75765284e+01]
|
|
E1 = -12.471625867735707 Ecoul = 3.488922084152742
|
|
cycle= 5 E= -7.98732366713098 delta_E= -3.55e-06 |g|= 0.000135 |ddm|= 0.00253
|
|
CPU time for cycle= 5 3.86 sec, wall time 0.52 sec
|
|
HOMO = -0.301737822611438 LUMO = -0.003868542787435
|
|
Roothaan mo_energy =
|
|
[-2.44518448e+00 -3.01737823e-01 -3.86854279e-03 2.80701094e-02
|
|
2.80701094e-02 5.23078166e-02 6.98415018e-02 9.39102710e-02
|
|
9.39102710e-02 1.40506374e-01 1.66707686e-01 1.66707686e-01
|
|
1.73896583e-01 1.73896583e-01 1.99646848e-01 2.72875815e-01
|
|
2.72875815e-01 2.78830227e-01 3.15015397e-01 3.98637474e-01
|
|
3.98637474e-01 4.00008718e-01 4.00008718e-01 4.01372960e-01
|
|
4.05203366e-01 4.05203366e-01 4.69645930e-01 5.09371480e-01
|
|
5.09371480e-01 5.11166511e-01 5.11166511e-01 6.06296601e-01
|
|
7.26083632e-01 7.38115688e-01 7.38115688e-01 7.67367004e-01
|
|
7.67367004e-01 7.75819917e-01 7.75819917e-01 7.83555115e-01
|
|
7.83555115e-01 7.84393869e-01 7.84393869e-01 8.49986857e-01
|
|
9.78812618e-01 9.78812618e-01 1.05554640e+00 1.06010700e+00
|
|
1.06010700e+00 1.06801576e+00 1.06801576e+00 1.10801854e+00
|
|
1.15454737e+00 1.15454737e+00 1.22959104e+00 1.25359049e+00
|
|
1.25359049e+00 1.25529700e+00 1.25529700e+00 1.47981886e+00
|
|
1.49471434e+00 1.88576576e+00 1.88576576e+00 1.90710843e+00
|
|
1.90710843e+00 1.99270194e+00 1.99270194e+00 1.99510895e+00
|
|
1.99510895e+00 2.00092746e+00 2.00092746e+00 2.01284059e+00
|
|
2.01284059e+00 2.05781442e+00 2.05781442e+00 2.07224504e+00
|
|
2.07224504e+00 2.07529699e+00 2.07529699e+00 2.12472483e+00
|
|
2.17459986e+00 2.19787217e+00 2.19787217e+00 2.28559440e+00
|
|
2.30356310e+00 2.30356310e+00 2.30738184e+00 2.30738184e+00
|
|
2.39775185e+00 2.39775185e+00 2.44742055e+00 2.44742055e+00
|
|
2.54371478e+00 2.59503563e+00 2.59503563e+00 2.79021386e+00
|
|
2.79134316e+00 2.79134316e+00 2.82508173e+00 2.82508173e+00
|
|
3.07695207e+00 3.42019838e+00 3.42019838e+00 3.55207111e+00
|
|
3.88864325e+00 4.08105061e+00 4.08105061e+00 4.56901753e+00
|
|
4.56901753e+00 4.65222324e+00 4.65222324e+00 4.71699334e+00
|
|
5.45333276e+00 5.45333276e+00 5.87270926e+00 5.87270926e+00
|
|
6.09991952e+00 6.72479294e+00 6.72479294e+00 6.74172397e+00
|
|
1.02965428e+01 1.28106403e+01 1.28106403e+01 1.28159887e+01
|
|
1.28291306e+01 1.28291306e+01 1.28301323e+01 1.28301323e+01
|
|
1.28574876e+01 1.28574876e+01 1.29478481e+01 1.29478481e+01
|
|
1.32182241e+01 1.32296041e+01 1.32296041e+01 1.32983236e+01
|
|
1.32983236e+01 1.36462240e+01 1.41486666e+01 1.41486666e+01
|
|
1.45168109e+01 1.45168109e+01 1.47157280e+01 1.74332013e+01
|
|
1.74332013e+01 1.75765116e+01]
|
|
E1 = -12.471528143462189 Ecoul = 3.488824339144437
|
|
cycle= 6 E= -7.98732368786576 delta_E= -2.07e-08 |g|= 1.85e-05 |ddm|= 0.000513
|
|
CPU time for cycle= 6 3.12 sec, wall time 0.42 sec
|
|
HOMO = -0.3017474020587 LUMO = -0.00387209754808243
|
|
Roothaan mo_energy =
|
|
[-2.44519740e+00 -3.01747402e-01 -3.87209755e-03 2.80688506e-02
|
|
2.80688506e-02 5.23072793e-02 6.98399577e-02 9.39078826e-02
|
|
9.39078826e-02 1.40504327e-01 1.66705219e-01 1.66705219e-01
|
|
1.73893635e-01 1.73893635e-01 1.99645407e-01 2.72871612e-01
|
|
2.72871612e-01 2.78827921e-01 3.15012271e-01 3.98634061e-01
|
|
3.98634061e-01 4.00005509e-01 4.00005509e-01 4.01369529e-01
|
|
4.05200450e-01 4.05200450e-01 4.69644155e-01 5.09366103e-01
|
|
5.09366103e-01 5.11161069e-01 5.11161069e-01 6.06292600e-01
|
|
7.26077456e-01 7.38108061e-01 7.38108061e-01 7.67362941e-01
|
|
7.67362941e-01 7.75815222e-01 7.75815222e-01 7.83550895e-01
|
|
7.83550895e-01 7.84389501e-01 7.84389501e-01 8.49982977e-01
|
|
9.78807029e-01 9.78807029e-01 1.05553911e+00 1.06010032e+00
|
|
1.06010032e+00 1.06800928e+00 1.06800928e+00 1.10801449e+00
|
|
1.15454206e+00 1.15454206e+00 1.22958448e+00 1.25358220e+00
|
|
1.25358220e+00 1.25528833e+00 1.25528833e+00 1.47980974e+00
|
|
1.49470554e+00 1.88575538e+00 1.88575538e+00 1.90709921e+00
|
|
1.90709921e+00 1.99269644e+00 1.99269644e+00 1.99510263e+00
|
|
1.99510263e+00 2.00091946e+00 2.00091946e+00 2.01283478e+00
|
|
2.01283478e+00 2.05780412e+00 2.05780412e+00 2.07223419e+00
|
|
2.07223419e+00 2.07529118e+00 2.07529118e+00 2.12471936e+00
|
|
2.17459337e+00 2.19786346e+00 2.19786346e+00 2.28558398e+00
|
|
2.30355324e+00 2.30355324e+00 2.30737246e+00 2.30737246e+00
|
|
2.39774277e+00 2.39774277e+00 2.44741069e+00 2.44741069e+00
|
|
2.54370416e+00 2.59502447e+00 2.59502447e+00 2.79020279e+00
|
|
2.79133230e+00 2.79133230e+00 2.82507095e+00 2.82507095e+00
|
|
3.07694210e+00 3.42018660e+00 3.42018660e+00 3.55205839e+00
|
|
3.88862954e+00 4.08103616e+00 4.08103616e+00 4.56900193e+00
|
|
4.56900193e+00 4.65220705e+00 4.65220705e+00 4.71697807e+00
|
|
5.45331752e+00 5.45331752e+00 5.87269470e+00 5.87269470e+00
|
|
6.09990308e+00 6.72477554e+00 6.72477554e+00 6.74170814e+00
|
|
1.02965298e+01 1.28106204e+01 1.28106204e+01 1.28159690e+01
|
|
1.28291111e+01 1.28291111e+01 1.28301127e+01 1.28301127e+01
|
|
1.28574689e+01 1.28574689e+01 1.29478302e+01 1.29478302e+01
|
|
1.32182052e+01 1.32295857e+01 1.32295857e+01 1.32983050e+01
|
|
1.32983050e+01 1.36462048e+01 1.41486473e+01 1.41486473e+01
|
|
1.45167922e+01 1.45167922e+01 1.47157088e+01 1.74331805e+01
|
|
1.74331805e+01 1.75764911e+01]
|
|
E1 = -12.471520722237942 Ecoul = 3.4888169174852237
|
|
cycle= 7 E= -7.98732368830073 delta_E= -4.35e-10 |g|= 1.8e-06 |ddm|= 8.02e-05
|
|
CPU time for cycle= 7 4.01 sec, wall time 0.53 sec
|
|
HOMO = -0.301746471224885 LUMO = -0.00387204137933954
|
|
Roothaan mo_energy =
|
|
[-2.44519697e+00 -3.01746471e-01 -3.87204138e-03 2.80688259e-02
|
|
2.80688259e-02 5.23073736e-02 6.98399057e-02 9.39078598e-02
|
|
9.39078598e-02 1.40504248e-01 1.66705166e-01 1.66705166e-01
|
|
1.73893702e-01 1.73893702e-01 1.99645479e-01 2.72871617e-01
|
|
2.72871617e-01 2.78827808e-01 3.15012638e-01 3.98634003e-01
|
|
3.98634003e-01 4.00005533e-01 4.00005533e-01 4.01369564e-01
|
|
4.05200422e-01 4.05200422e-01 4.69644045e-01 5.09366320e-01
|
|
5.09366320e-01 5.11161095e-01 5.11161095e-01 6.06292722e-01
|
|
7.26077831e-01 7.38108193e-01 7.38108193e-01 7.67362991e-01
|
|
7.67362991e-01 7.75815184e-01 7.75815184e-01 7.83550936e-01
|
|
7.83550936e-01 7.84389503e-01 7.84389503e-01 8.49982996e-01
|
|
9.78807398e-01 9.78807398e-01 1.05553969e+00 1.06010035e+00
|
|
1.06010035e+00 1.06800938e+00 1.06800938e+00 1.10801433e+00
|
|
1.15454230e+00 1.15454230e+00 1.22958465e+00 1.25358233e+00
|
|
1.25358233e+00 1.25528863e+00 1.25528863e+00 1.47981042e+00
|
|
1.49470603e+00 1.88575609e+00 1.88575609e+00 1.90709975e+00
|
|
1.90709975e+00 1.99269631e+00 1.99269631e+00 1.99510256e+00
|
|
1.99510256e+00 2.00091952e+00 2.00091952e+00 2.01283471e+00
|
|
2.01283471e+00 2.05780439e+00 2.05780439e+00 2.07223460e+00
|
|
2.07223460e+00 2.07529116e+00 2.07529116e+00 2.12471939e+00
|
|
2.17459340e+00 2.19786382e+00 2.19786382e+00 2.28558468e+00
|
|
2.30355344e+00 2.30355344e+00 2.30737269e+00 2.30737269e+00
|
|
2.39774302e+00 2.39774302e+00 2.44741129e+00 2.44741129e+00
|
|
2.54370466e+00 2.59502541e+00 2.59502541e+00 2.79020347e+00
|
|
2.79133272e+00 2.79133272e+00 2.82507122e+00 2.82507122e+00
|
|
3.07694269e+00 3.42018742e+00 3.42018742e+00 3.55205949e+00
|
|
3.88863078e+00 4.08103749e+00 4.08103749e+00 4.56900334e+00
|
|
4.56900334e+00 4.65220854e+00 4.65220854e+00 4.71697947e+00
|
|
5.45331916e+00 5.45331916e+00 5.87269637e+00 5.87269637e+00
|
|
6.09990480e+00 6.72477745e+00 6.72477745e+00 6.74170999e+00
|
|
1.02965303e+01 1.28106227e+01 1.28106227e+01 1.28159712e+01
|
|
1.28291133e+01 1.28291133e+01 1.28301150e+01 1.28301150e+01
|
|
1.28574710e+01 1.28574710e+01 1.29478323e+01 1.29478323e+01
|
|
1.32182076e+01 1.32295880e+01 1.32295880e+01 1.32983073e+01
|
|
1.32983073e+01 1.36462072e+01 1.41486497e+01 1.41486497e+01
|
|
1.45167946e+01 1.45167946e+01 1.47157112e+01 1.74331832e+01
|
|
1.74331832e+01 1.75764938e+01]
|
|
E1 = -12.471520336441946 Ecoul = 3.4888165316861137
|
|
Extra cycle E= -7.98732368830385 delta_E= -3.11e-12 |g|= 5.02e-07 |ddm|= 4.18e-06
|
|
CPU time for scf_cycle 43.00 sec, wall time 5.77 sec
|
|
CPU time for SCF 43.00 sec, wall time 5.77 sec
|
|
converged SCF energy = -7.98732368830385
|
|
Using Python 3.x
|
|
Wavefunction successfully saved to QMCPACK HDF5 Format
|
|
Use: "convert4qmc -pyscf LiH.h5" to generate QMCPACK input files
|