mirror of https://github.com/QMCPACK/qmcpack.git
496 lines
27 KiB
Plaintext
496 lines
27 KiB
Plaintext
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/LiH_dimer_ae_pyscf/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 ={'H':'cc-pv5z','Li':gto.basis.parse('''
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#BASIS SET: (14s,7p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
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Li S
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29493.0000000 0.0000180 -0.0000030
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4417.1010000 0.0001410 -0.0000220
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1005.2230000 0.0007390 -0.0001150
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284.7009000 0.0031070 -0.0004870
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92.8654300 0.0111350 -0.0017460
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33.5117900 0.0346700 -0.0055200
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13.0418000 0.0921710 -0.0149280
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5.3575360 0.1995760 -0.0342060
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2.2793380 0.3288360 -0.0621550
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0.9939900 0.3459750 -0.0959020
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Li S
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0.4334710 1.0000000
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Li S
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0.0955660 1.0000000
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Li S
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0.0446570 1.0000000
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Li S
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0.0206330 1.0000000
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Li P
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11.2500000 0.0013120
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2.5000000 0.0099180
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0.6500000 0.0375420
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Li P
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0.2500000 1.0000000
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Li P
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0.1000000 1.0000000
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Li P
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0.0390000 1.0000000
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Li P
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0.0170000 1.0000000
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Li D
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0.5500000 1.0000000
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Li D
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0.2900000 1.0000000
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Li D
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0.1400000 1.0000000
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Li D
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0.0610000 1.0000000
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Li F
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0.3500000 1.0000000
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Li F
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0.2200000 1.0000000
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Li F
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0.1100000 1.0000000
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Li G
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0.3200000 1.0000000
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Li G
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0.1600000 1.0000000
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''')},
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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: Mon Aug 24 11:11:56 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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nuclear repulsion = 0.995380116451987
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number of shells = 34
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number of NR pGTOs = 152
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number of NR cGTOs = 135
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basis = {'H': 'cc-pv5z', 'Li': [[0, [29493.0, 1.8e-05, -3e-06], [4417.101, 0.000141, -2.2e-05], [1005.223, 0.000739, -0.000115], [284.7009, 0.003107, -0.000487], [92.86543, 0.011135, -0.001746], [33.51179, 0.03467, -0.00552], [13.0418, 0.092171, -0.014928], [5.357536, 0.199576, -0.034206], [2.279338, 0.328836, -0.062155], [0.99399, 0.345975, -0.095902]], [0, [0.433471, 1.0]], [0, [0.095566, 1.0]], [0, [0.044657, 1.0]], [0, [0.020633, 1.0]], [1, [11.25, 0.001312], [2.5, 0.009918], [0.65, 0.037542]], [1, [0.25, 1.0]], [1, [0.1, 1.0]], [1, [0.039, 1.0]], [1, [0.017, 1.0]], [2, [0.55, 1.0]], [2, [0.29, 1.0]], [2, [0.14, 1.0]], [2, [0.061, 1.0]], [3, [0.35, 1.0]], [3, [0.22, 1.0]], [3, [0.11, 1.0]], [4, [0.32, 1.0]], [4, [0.16, 1.0]]]}
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ecp = {}
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CPU time: 0.21
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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/molecules/LiH_dimer_ae_pyscf/pyscf/tmp7rn1_144
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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) = 34686.946968836826
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E1 = -12.124901491785954 Ecoul = 3.376598218070148
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init E= -7.75292315726382
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CPU time for initialize scf 3.84 sec, wall time 0.52 sec
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HOMO = -0.301224937654695 LUMO = -0.0297565767236896
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Roothaan mo_energy =
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[-2.48358264 -0.30122494 -0.02975658 0.02641803 0.02641803 0.03769377
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0.06876716 0.08915263 0.08915263 0.13350023 0.16475813 0.16475813
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0.16865418 0.16865418 0.18438558 0.26660264 0.26660264 0.27143199
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0.28693753 0.36323529 0.38953127 0.38953127 0.40091801 0.40091801
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0.40259572 0.40259572 0.48202599 0.49241659 0.49241659 0.50707154
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0.50707154 0.58967186 0.67849327 0.73290799 0.73290799 0.75122067
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0.75122067 0.77277041 0.77277041 0.77878918 0.77878918 0.77995205
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0.77995205 0.84600264 0.95225096 0.95225096 0.97747373 1.05331247
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1.05331247 1.05866204 1.05866204 1.12891463 1.1435619 1.1435619
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1.19942177 1.22593293 1.22593293 1.24394121 1.24394121 1.40573624
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1.44124776 1.82678461 1.82678461 1.87286577 1.87286577 2.03505341
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2.03505341 2.0387135 2.0387135 2.08379301 2.08379301 2.13954202
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2.14369974 2.14369974 2.20368491 2.28408341 2.28408341 2.2913298
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2.2913298 2.30419955 2.30419955 2.4732981 2.47496341 2.47496341
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2.71131049 2.72169308 2.72169308 2.80397102 2.80397102 2.92588885
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2.92588885 3.01797504 3.11964651 3.68321245 3.72844412 3.72844412
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4.13914221 4.13914221 4.45976376 4.45976376 4.50172488 5.12817716
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5.12817716 5.66450147 5.66450147 5.81497469 6.20595763 6.20595763
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6.40457562 10.2500957 12.57466936 12.57466936 12.59695018 12.60845803
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12.60845803 12.61695893 12.61695893 12.65068693 12.65068693 12.66980361
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12.66980361 12.86670228 12.86670228 12.98863668 13.06935585 13.06935585
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13.41195233 13.85097347 13.85097347 14.25806652 14.25806652 14.37483511
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17.01809407 17.01809407 17.30904868]
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E1 = -12.471108859920873 Ecoul = 3.496054045415586
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cycle= 1 E= -7.9796746980533 delta_E= -0.227 |g|= 0.124 |ddm|= 0.402
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CPU time for cycle= 1 0.70 sec, wall time 0.09 sec
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HOMO = -0.289005252332681 LUMO = -0.00498294319932108
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Roothaan mo_energy =
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[-2.45344746e+00 -2.89005252e-01 -4.98294320e-03 2.75997713e-02
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2.75997713e-02 5.24950313e-02 6.84715783e-02 9.28563258e-02
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9.28563258e-02 1.40393453e-01 1.65697260e-01 1.65697260e-01
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1.75100395e-01 1.75100395e-01 2.00226800e-01 2.71702438e-01
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2.71702438e-01 2.76926631e-01 3.20512173e-01 3.97171113e-01
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3.97171113e-01 4.01384059e-01 4.01384059e-01 4.01860695e-01
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4.04967282e-01 4.04967282e-01 4.69827354e-01 5.08845561e-01
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5.08845561e-01 5.11262998e-01 5.11262998e-01 6.07492206e-01
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7.32002169e-01 7.42575606e-01 7.42575606e-01 7.69613083e-01
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7.69613083e-01 7.74044284e-01 7.74044284e-01 7.83791973e-01
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7.83791973e-01 7.84025440e-01 7.84025440e-01 8.51304559e-01
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9.92134186e-01 9.92134186e-01 1.05701337e+00 1.05701337e+00
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1.06341555e+00 1.06685762e+00 1.06685762e+00 1.10946298e+00
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1.18548907e+00 1.18548907e+00 1.22797762e+00 1.24942398e+00
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1.24942398e+00 1.25497835e+00 1.25497835e+00 1.49518856e+00
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1.50306821e+00 1.92822098e+00 1.92822098e+00 1.94898810e+00
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1.94898810e+00 2.03844899e+00 2.03844899e+00 2.04765800e+00
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2.04765800e+00 2.11319019e+00 2.11319019e+00 2.16974690e+00
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2.19375426e+00 2.19375426e+00 2.26514639e+00 2.29823431e+00
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2.29823431e+00 2.31036387e+00 2.31036387e+00 2.32893129e+00
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2.32893129e+00 2.52479570e+00 2.59602068e+00 2.59602068e+00
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2.77587351e+00 2.77587351e+00 2.79408425e+00 2.81699672e+00
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2.81699672e+00 2.99839890e+00 2.99839890e+00 3.08334630e+00
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3.21889116e+00 3.84925657e+00 3.91304720e+00 3.91304720e+00
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4.31520515e+00 4.31520515e+00 4.63764570e+00 4.63764570e+00
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4.67079606e+00 5.33720879e+00 5.33720879e+00 5.86433481e+00
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5.86433481e+00 6.00770206e+00 6.42855229e+00 6.42855229e+00
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6.61959987e+00 1.02920859e+01 1.28265774e+01 1.28265774e+01
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1.28498641e+01 1.28598194e+01 1.28598194e+01 1.28673285e+01
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1.28673285e+01 1.28935819e+01 1.28935819e+01 1.29097824e+01
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1.29097824e+01 1.31073336e+01 1.31073336e+01 1.32351567e+01
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1.33133274e+01 1.33133274e+01 1.36611209e+01 1.41054041e+01
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1.41054041e+01 1.45083385e+01 1.45083385e+01 1.46240397e+01
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1.72830153e+01 1.72830153e+01 1.75717963e+01]
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E1 = -12.464502576552226 Ecoul = 3.4824282696962507
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cycle= 2 E= -7.98669419040399 delta_E= -0.00702 |g|= 0.0228 |ddm|= 0.086
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CPU time for cycle= 2 0.68 sec, wall time 0.09 sec
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HOMO = -0.304634542299924 LUMO = -0.0036242439094175
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Roothaan mo_energy =
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[-2.44663014e+00 -3.04634542e-01 -3.62424391e-03 2.80283916e-02
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2.80283916e-02 5.21843249e-02 6.96624594e-02 9.38006079e-02
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9.38006079e-02 1.40483216e-01 1.66790250e-01 1.66790250e-01
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1.73600314e-01 1.73600314e-01 1.99519722e-01 2.73383527e-01
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2.73383527e-01 2.78829878e-01 3.14016065e-01 3.98784110e-01
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3.98784110e-01 3.99740948e-01 3.99740948e-01 4.00527079e-01
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4.05192660e-01 4.05192660e-01 4.70116427e-01 5.08728739e-01
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5.08728739e-01 5.10926573e-01 5.10926573e-01 6.06637014e-01
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7.24908219e-01 7.45861491e-01 7.45861491e-01 7.67703581e-01
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7.67703581e-01 7.76276059e-01 7.76276059e-01 7.83162674e-01
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7.83162674e-01 7.84694190e-01 7.84694190e-01 8.50577671e-01
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9.85410309e-01 9.85410309e-01 1.05307696e+00 1.06002509e+00
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1.06002509e+00 1.06747031e+00 1.06747031e+00 1.11223791e+00
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1.18201811e+00 1.18201811e+00 1.22871193e+00 1.25311134e+00
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1.25311134e+00 1.25393654e+00 1.25393654e+00 1.48613626e+00
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1.49300537e+00 1.92169401e+00 1.92169401e+00 1.93598623e+00
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1.93598623e+00 2.04272334e+00 2.04272334e+00 2.05027684e+00
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2.05027684e+00 2.11044105e+00 2.11044105e+00 2.17090482e+00
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2.18908378e+00 2.18908378e+00 2.25261089e+00 2.30287918e+00
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2.30287918e+00 2.31224611e+00 2.31224611e+00 2.33037087e+00
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2.33037087e+00 2.52140759e+00 2.57839132e+00 2.57839132e+00
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2.77380647e+00 2.77380647e+00 2.78745401e+00 2.82233596e+00
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2.82233596e+00 2.99158249e+00 2.99158249e+00 3.07393785e+00
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3.20593730e+00 3.81729848e+00 3.88779252e+00 3.88779252e+00
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4.29139663e+00 4.29139663e+00 4.61420121e+00 4.61420121e+00
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4.64859671e+00 5.29911484e+00 5.29911484e+00 5.82621566e+00
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5.82621566e+00 5.97287861e+00 6.38183047e+00 6.38183047e+00
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6.57370381e+00 1.02936134e+01 1.27740466e+01 1.27740466e+01
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1.28040206e+01 1.28132612e+01 1.28132612e+01 1.28212751e+01
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1.28212751e+01 1.28446738e+01 1.28446738e+01 1.28584027e+01
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1.28584027e+01 1.30511478e+01 1.30511478e+01 1.31757720e+01
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1.32578602e+01 1.32578602e+01 1.35931574e+01 1.40418891e+01
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1.40418891e+01 1.44446459e+01 1.44446459e+01 1.45610233e+01
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1.72100520e+01 1.72100520e+01 1.74999483e+01]
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E1 = -12.469040473782771 Ecoul = 3.486428861912744
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cycle= 3 E= -7.98723149541804 delta_E= -0.000537 |g|= 0.00626 |ddm|= 0.0329
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CPU time for cycle= 3 0.71 sec, wall time 0.09 sec
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|
HOMO = -0.302048625754721 LUMO = -0.00363425096288166
|
|
Roothaan mo_energy =
|
|
[-2.44451673e+00 -3.02048626e-01 -3.63425096e-03 2.81463854e-02
|
|
2.81463854e-02 5.23176491e-02 6.99214659e-02 9.41443386e-02
|
|
9.41443386e-02 1.40623066e-01 1.66853725e-01 1.66853725e-01
|
|
1.73947111e-01 1.73947111e-01 1.99689787e-01 2.73971847e-01
|
|
2.73971847e-01 2.79094060e-01 3.14959336e-01 3.98843166e-01
|
|
3.98843166e-01 4.00048470e-01 4.00048470e-01 4.01433276e-01
|
|
4.05366984e-01 4.05366984e-01 4.70056334e-01 5.09576464e-01
|
|
5.09576464e-01 5.11433804e-01 5.11433804e-01 6.07141616e-01
|
|
7.26426951e-01 7.46857372e-01 7.46857372e-01 7.68201138e-01
|
|
7.68201138e-01 7.76431301e-01 7.76431301e-01 7.83633009e-01
|
|
7.83633009e-01 7.85080602e-01 7.85080602e-01 8.51122226e-01
|
|
9.86844675e-01 9.86844675e-01 1.05528150e+00 1.06049507e+00
|
|
1.06049507e+00 1.06829732e+00 1.06829732e+00 1.11240861e+00
|
|
1.18304260e+00 1.18304260e+00 1.22982386e+00 1.25404802e+00
|
|
1.25404802e+00 1.25553869e+00 1.25553869e+00 1.48858117e+00
|
|
1.49539844e+00 1.92349513e+00 1.92349513e+00 1.93912032e+00
|
|
1.93912032e+00 2.04344314e+00 2.04344314e+00 2.05134199e+00
|
|
2.05134199e+00 2.11167242e+00 2.11167242e+00 2.17162218e+00
|
|
2.19130800e+00 2.19130800e+00 2.25562764e+00 2.30404615e+00
|
|
2.30404615e+00 2.31410680e+00 2.31410680e+00 2.33178370e+00
|
|
2.33178370e+00 2.52355609e+00 2.58172995e+00 2.58172995e+00
|
|
2.77621559e+00 2.77621559e+00 2.79017357e+00 2.82384348e+00
|
|
2.82384348e+00 2.99429473e+00 2.99429473e+00 3.07668303e+00
|
|
3.20901343e+00 3.82241358e+00 3.89246019e+00 3.89246019e+00
|
|
4.29616145e+00 4.29616145e+00 4.61962371e+00 4.61962371e+00
|
|
4.65399366e+00 5.30468519e+00 5.30468519e+00 5.83131800e+00
|
|
5.83131800e+00 5.97838723e+00 6.38844471e+00 6.38844471e+00
|
|
6.57999013e+00 1.02956003e+01 1.27817576e+01 1.27817576e+01
|
|
1.28122513e+01 1.28212242e+01 1.28212242e+01 1.28291891e+01
|
|
1.28291891e+01 1.28514687e+01 1.28514687e+01 1.28649243e+01
|
|
1.28649243e+01 1.30577273e+01 1.30577273e+01 1.31831323e+01
|
|
1.32649817e+01 1.32649817e+01 1.36013365e+01 1.40497455e+01
|
|
1.40497455e+01 1.44522257e+01 1.44522257e+01 1.45686998e+01
|
|
1.72189194e+01 1.72189194e+01 1.75088823e+01]
|
|
E1 = -12.471568203952403 Ecoul = 3.4888679950436066
|
|
cycle= 4 E= -7.98732009245681 delta_E= -8.86e-05 |g|= 0.00121 |ddm|= 0.0133
|
|
CPU time for cycle= 4 0.69 sec, wall time 0.09 sec
|
|
HOMO = -0.301742378623423 LUMO = -0.00384499091626075
|
|
Roothaan mo_energy =
|
|
[-2.44508084e+00 -3.01742379e-01 -3.84499092e-03 2.81013674e-02
|
|
2.81013674e-02 5.23224167e-02 6.98597989e-02 9.40493088e-02
|
|
9.40493088e-02 1.40528462e-01 1.66728953e-01 1.66728953e-01
|
|
1.73935814e-01 1.73935814e-01 1.99688194e-01 2.73804744e-01
|
|
2.73804744e-01 2.78957969e-01 3.15277796e-01 3.98666215e-01
|
|
3.98666215e-01 4.00032408e-01 4.00032408e-01 4.01412802e-01
|
|
4.05277498e-01 4.05277498e-01 4.69935953e-01 5.09493945e-01
|
|
5.09493945e-01 5.11210659e-01 5.11210659e-01 6.07061236e-01
|
|
7.26543942e-01 7.46528770e-01 7.46528770e-01 7.68160630e-01
|
|
7.68160630e-01 7.76201984e-01 7.76201984e-01 7.83582926e-01
|
|
7.83582926e-01 7.84953814e-01 7.84953814e-01 8.51032153e-01
|
|
9.86976418e-01 9.86976418e-01 1.05563193e+00 1.06018481e+00
|
|
1.06018481e+00 1.06811381e+00 1.06811381e+00 1.11210878e+00
|
|
1.18315192e+00 1.18315192e+00 1.22964892e+00 1.25368452e+00
|
|
1.25368452e+00 1.25536969e+00 1.25536969e+00 1.48890387e+00
|
|
1.49553007e+00 1.92350607e+00 1.92350607e+00 1.93956824e+00
|
|
1.93956824e+00 2.04302300e+00 2.04302300e+00 2.05102310e+00
|
|
2.05102310e+00 2.11162068e+00 2.11162068e+00 2.17134582e+00
|
|
2.19126544e+00 2.19126544e+00 2.25584723e+00 2.30361194e+00
|
|
2.30361194e+00 2.31381695e+00 2.31381695e+00 2.33151855e+00
|
|
2.33151855e+00 2.52348317e+00 2.58224758e+00 2.58224758e+00
|
|
2.77608386e+00 2.77608386e+00 2.79023766e+00 2.82337105e+00
|
|
2.82337105e+00 2.99435780e+00 2.99435780e+00 3.07676093e+00
|
|
3.20928164e+00 3.82310956e+00 3.89333673e+00 3.89333673e+00
|
|
4.29690850e+00 4.29690850e+00 4.62022706e+00 4.62022706e+00
|
|
4.65451439e+00 5.30573391e+00 5.30573391e+00 5.83240035e+00
|
|
5.83240035e+00 5.97925966e+00 6.38947313e+00 6.38947313e+00
|
|
6.58102458e+00 1.02951790e+01 1.27828579e+01 1.27828579e+01
|
|
1.28131629e+01 1.28221855e+01 1.28221855e+01 1.28301545e+01
|
|
1.28301545e+01 1.28526600e+01 1.28526600e+01 1.28661973e+01
|
|
1.28661973e+01 1.30590606e+01 1.30590606e+01 1.31843777e+01
|
|
1.32662060e+01 1.32662060e+01 1.36025203e+01 1.40509908e+01
|
|
1.40509908e+01 1.44535116e+01 1.44535116e+01 1.45699472e+01
|
|
1.72201481e+01 1.72201481e+01 1.75100656e+01]
|
|
E1 = -12.47162660866757 Ecoul = 3.4889228677020925
|
|
cycle= 5 E= -7.98732362451349 delta_E= -3.53e-06 |g|= 0.000135 |ddm|= 0.00253
|
|
CPU time for cycle= 5 0.69 sec, wall time 0.09 sec
|
|
HOMO = -0.30173809300716 LUMO = -0.00386815656559996
|
|
Roothaan mo_energy =
|
|
[-2.44518489e+00 -3.01738093e-01 -3.86815657e-03 2.80908748e-02
|
|
2.80908748e-02 5.23244752e-02 6.98436457e-02 9.40261057e-02
|
|
9.40261057e-02 1.40506540e-01 1.66708541e-01 1.66708541e-01
|
|
1.73924848e-01 1.73924848e-01 1.99685427e-01 2.73769611e-01
|
|
2.73769611e-01 2.78925951e-01 3.15299513e-01 3.98639542e-01
|
|
3.98639542e-01 4.00016612e-01 4.00016612e-01 4.01383005e-01
|
|
4.05258200e-01 4.05258200e-01 4.69913402e-01 5.09465457e-01
|
|
5.09465457e-01 5.11171053e-01 5.11171053e-01 6.07037536e-01
|
|
7.26519584e-01 7.46468293e-01 7.46468293e-01 7.68136317e-01
|
|
7.68136317e-01 7.76167808e-01 7.76167808e-01 7.83560984e-01
|
|
7.83560984e-01 7.84927458e-01 7.84927458e-01 8.51000369e-01
|
|
9.86957111e-01 9.86957111e-01 1.05562377e+00 1.06013540e+00
|
|
1.06013540e+00 1.06807166e+00 1.06807166e+00 1.11205503e+00
|
|
1.18313980e+00 1.18313980e+00 1.22960230e+00 1.25362218e+00
|
|
1.25362218e+00 1.25531899e+00 1.25531899e+00 1.48888962e+00
|
|
1.49549165e+00 1.92346380e+00 1.92346380e+00 1.93955778e+00
|
|
1.93955778e+00 2.04295739e+00 2.04295739e+00 2.05096203e+00
|
|
2.05096203e+00 2.11157967e+00 2.11157967e+00 2.17128427e+00
|
|
2.19121400e+00 2.19121400e+00 2.25581204e+00 2.30353987e+00
|
|
2.30353987e+00 2.31375137e+00 2.31375137e+00 2.33145254e+00
|
|
2.33145254e+00 2.52343074e+00 2.58223783e+00 2.58223783e+00
|
|
2.77602342e+00 2.77602342e+00 2.79019631e+00 2.82328943e+00
|
|
2.82328943e+00 2.99431242e+00 2.99431242e+00 3.07670575e+00
|
|
3.20924583e+00 3.82308052e+00 3.89333780e+00 3.89333780e+00
|
|
4.29689979e+00 4.29689979e+00 4.62020316e+00 4.62020316e+00
|
|
4.65448467e+00 5.30572890e+00 5.30572890e+00 5.83240353e+00
|
|
5.83240353e+00 5.97924589e+00 6.38945341e+00 6.38945341e+00
|
|
6.58101034e+00 1.02950833e+01 1.27828277e+01 1.27828277e+01
|
|
1.28131282e+01 1.28221522e+01 1.28221522e+01 1.28301235e+01
|
|
1.28301235e+01 1.28526408e+01 1.28526408e+01 1.28661849e+01
|
|
1.28661849e+01 1.30590495e+01 1.30590495e+01 1.31843585e+01
|
|
1.32661878e+01 1.32661878e+01 1.36024923e+01 1.40509651e+01
|
|
1.40509651e+01 1.44534914e+01 1.44534914e+01 1.45699252e+01
|
|
1.72201155e+01 1.72201155e+01 1.75100327e+01]
|
|
E1 = -12.471527835366876 Ecoul = 3.4888240736175664
|
|
cycle= 6 E= -7.98732364529732 delta_E= -2.08e-08 |g|= 1.83e-05 |ddm|= 0.000516
|
|
CPU time for cycle= 6 0.69 sec, wall time 0.09 sec
|
|
HOMO = -0.301747398803782 LUMO = -0.00387159795787703
|
|
Roothaan mo_energy =
|
|
[-2.44519722e+00 -3.01747399e-01 -3.87159796e-03 2.80896692e-02
|
|
2.80896692e-02 5.23239422e-02 6.98421809e-02 9.40238387e-02
|
|
9.40238387e-02 1.40504616e-01 1.66706175e-01 1.66706175e-01
|
|
1.73922000e-01 1.73922000e-01 1.99684027e-01 2.73765578e-01
|
|
2.73765578e-01 2.78923792e-01 3.15296402e-01 3.98636260e-01
|
|
3.98636260e-01 4.00013528e-01 4.00013528e-01 4.01379812e-01
|
|
4.05255398e-01 4.05255398e-01 4.69911744e-01 5.09460304e-01
|
|
5.09460304e-01 5.11165830e-01 5.11165830e-01 6.07033690e-01
|
|
7.26513726e-01 7.46460935e-01 7.46460935e-01 7.68132328e-01
|
|
7.68132328e-01 7.76163244e-01 7.76163244e-01 7.83556918e-01
|
|
7.83556918e-01 7.84923179e-01 7.84923179e-01 8.50996751e-01
|
|
9.86951666e-01 9.86951666e-01 1.05561683e+00 1.06012898e+00
|
|
1.06012898e+00 1.06806544e+00 1.06806544e+00 1.11205104e+00
|
|
1.18313443e+00 1.18313443e+00 1.22959604e+00 1.25361424e+00
|
|
1.25361424e+00 1.25531069e+00 1.25531069e+00 1.48888083e+00
|
|
1.49548305e+00 1.92345607e+00 1.92345607e+00 1.93954723e+00
|
|
1.93954723e+00 2.04294901e+00 2.04294901e+00 2.05095393e+00
|
|
2.05095393e+00 2.11157236e+00 2.11157236e+00 2.17127850e+00
|
|
2.19120490e+00 2.19120490e+00 2.25580212e+00 2.30353042e+00
|
|
2.30353042e+00 2.31374157e+00 2.31374157e+00 2.33144372e+00
|
|
2.33144372e+00 2.52342075e+00 2.58222679e+00 2.58222679e+00
|
|
2.77601296e+00 2.77601296e+00 2.79018573e+00 2.82327910e+00
|
|
2.82327910e+00 2.99430167e+00 2.99430167e+00 3.07669633e+00
|
|
3.20923483e+00 3.82306642e+00 3.89332366e+00 3.89332366e+00
|
|
4.29688565e+00 4.29688565e+00 4.62018805e+00 4.62018805e+00
|
|
4.65446977e+00 5.30571368e+00 5.30571368e+00 5.83238954e+00
|
|
5.83238954e+00 5.97923118e+00 6.38943689e+00 6.38943689e+00
|
|
6.58099477e+00 1.02950710e+01 1.27828092e+01 1.27828092e+01
|
|
1.28131095e+01 1.28221336e+01 1.28221336e+01 1.28301051e+01
|
|
1.28301051e+01 1.28526231e+01 1.28526231e+01 1.28661678e+01
|
|
1.28661678e+01 1.30590327e+01 1.30590327e+01 1.31843410e+01
|
|
1.32661705e+01 1.32661705e+01 1.36024742e+01 1.40509468e+01
|
|
1.40509468e+01 1.44534738e+01 1.44534738e+01 1.45699076e+01
|
|
1.72200963e+01 1.72200963e+01 1.75100136e+01]
|
|
E1 = -12.47152097900367 Ecoul = 3.488817216839982
|
|
cycle= 7 E= -7.9873236457117 delta_E= -4.14e-10 |g|= 1.8e-06 |ddm|= 7.78e-05
|
|
CPU time for cycle= 7 0.69 sec, wall time 0.09 sec
|
|
HOMO = -0.301746477924995 LUMO = -0.00387154264100301
|
|
Roothaan mo_energy =
|
|
[-2.44519679e+00 -3.01746478e-01 -3.87154264e-03 2.80896449e-02
|
|
2.80896449e-02 5.23240348e-02 6.98421298e-02 9.40238172e-02
|
|
9.40238172e-02 1.40504538e-01 1.66706122e-01 1.66706122e-01
|
|
1.73922064e-01 1.73922064e-01 1.99684096e-01 2.73765583e-01
|
|
2.73765583e-01 2.78923682e-01 3.15296758e-01 3.98636202e-01
|
|
3.98636202e-01 4.00013550e-01 4.00013550e-01 4.01379844e-01
|
|
4.05255370e-01 4.05255370e-01 4.69911637e-01 5.09460519e-01
|
|
5.09460519e-01 5.11165855e-01 5.11165855e-01 6.07033809e-01
|
|
7.26514098e-01 7.46461066e-01 7.46461066e-01 7.68132373e-01
|
|
7.68132373e-01 7.76163211e-01 7.76163211e-01 7.83556957e-01
|
|
7.83556957e-01 7.84923187e-01 7.84923187e-01 8.50996759e-01
|
|
9.86952008e-01 9.86952008e-01 1.05561739e+00 1.06012901e+00
|
|
1.06012901e+00 1.06806554e+00 1.06806554e+00 1.11205090e+00
|
|
1.18313469e+00 1.18313469e+00 1.22959621e+00 1.25361436e+00
|
|
1.25361436e+00 1.25531099e+00 1.25531099e+00 1.48888146e+00
|
|
1.49548357e+00 1.92345643e+00 1.92345643e+00 1.93954805e+00
|
|
1.93954805e+00 2.04294912e+00 2.04294912e+00 2.05095407e+00
|
|
2.05095407e+00 2.11157258e+00 2.11157258e+00 2.17127848e+00
|
|
2.19120535e+00 2.19120535e+00 2.25580286e+00 2.30353062e+00
|
|
2.30353062e+00 2.31374189e+00 2.31374189e+00 2.33144398e+00
|
|
2.33144398e+00 2.52342125e+00 2.58222774e+00 2.58222774e+00
|
|
2.77601346e+00 2.77601346e+00 2.79018640e+00 2.82327936e+00
|
|
2.82327936e+00 2.99430229e+00 2.99430229e+00 3.07669692e+00
|
|
3.20923564e+00 3.82306787e+00 3.89332499e+00 3.89332499e+00
|
|
4.29688698e+00 4.29688698e+00 4.62018947e+00 4.62018947e+00
|
|
4.65447115e+00 5.30571535e+00 5.30571535e+00 5.83239116e+00
|
|
5.83239116e+00 5.97923279e+00 6.38943884e+00 6.38943884e+00
|
|
6.58099668e+00 1.02950715e+01 1.27828115e+01 1.27828115e+01
|
|
1.28131118e+01 1.28221358e+01 1.28221358e+01 1.28301073e+01
|
|
1.28301073e+01 1.28526252e+01 1.28526252e+01 1.28661699e+01
|
|
1.28661699e+01 1.30590348e+01 1.30590348e+01 1.31843433e+01
|
|
1.32661728e+01 1.32661728e+01 1.36024767e+01 1.40509492e+01
|
|
1.40509492e+01 1.44534762e+01 1.44534762e+01 1.45699099e+01
|
|
1.72200989e+01 1.72200989e+01 1.75100162e+01]
|
|
E1 = -12.471520601612204 Ecoul = 3.488816839445424
|
|
Extra cycle E= -7.98732364571479 delta_E= -3.09e-12 |g|= 5.04e-07 |ddm|= 4.16e-06
|
|
CPU time for scf_cycle 9.35 sec, wall time 1.25 sec
|
|
CPU time for SCF 9.35 sec, wall time 1.25 sec
|
|
converged SCF energy = -7.98732364571479
|
|
Using Python 3.x
|
|
Wavefunction successfully saved to QMCPACK HDF5 Format
|
|
Use: "convert4qmc -pyscf LiH.h5" to generate QMCPACK input files
|