mirror of https://github.com/QMCPACK/qmcpack.git
420 lines
22 KiB
Plaintext
420 lines
22 KiB
Plaintext
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/CHN_ae/pyscf/CHN.py ****
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#! /usr/bin/env python3
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from pyscf import gto
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from pyscf import scf, dft, df
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mol = gto.Mole()
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mol.verbose = 5
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mol.atom ='''
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C 0.97091888623401 -0.07609978449644 -0.06440023695551
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N -0.17562187186916 -0.07610010775030 -0.06439988152408
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H 2.03800298563516 -0.07610010775326 -0.06439988152041
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'''
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mol.unit='A'
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mol.basis = 'cc-pvtz'
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#mol.cart=True
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mol.build()
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mf = dft.RKS(mol).density_fit()
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mf.xc ='B3LYP'
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mf.chkfile ='CHN.chk'
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e_scf=mf.kernel()
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title="CHN"
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kpts=[]
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(mol,mf,title=title,kpts=kpts)
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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 10:09:28 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 = 3
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[INPUT] num. electrons = 14
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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 = A
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[INPUT] 1 C 0.970918886234 -0.076099784496 -0.064400236956 AA 1.834770784150 -0.143807750837 -0.121698810203 Bohr
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[INPUT] 2 N -0.175621871869 -0.076100107750 -0.064399881524 AA -0.331877239316 -0.143808361698 -0.121698138535 Bohr
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[INPUT] 3 H 2.038002985635 -0.076100107753 -0.064399881520 AA 3.851267483896 -0.143808361704 -0.121698138528 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] N
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[INPUT] 0 0 [8 /2 ] 11420 0.000523 -0.000115
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1712 0.004045 -0.000895
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389.3 0.020775 -0.004624
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110 0.080727 -0.018528
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35.57 0.233074 -0.057339
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12.54 0.433501 -0.132076
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4.644 0.347472 -0.17251
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0.5118 -0.008508 0.599944
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[INPUT] 0 0 [1 /1 ] 1.293 1
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[INPUT] 0 0 [1 /1 ] 0.1787 1
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[INPUT] 1 0 [3 /1 ] 26.63 0.01467
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5.948 0.091764
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1.742 0.298683
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[INPUT] 1 0 [1 /1 ] 0.555 1
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[INPUT] 1 0 [1 /1 ] 0.1725 1
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[INPUT] 2 0 [1 /1 ] 1.654 1
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[INPUT] 2 0 [1 /1 ] 0.469 1
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[INPUT] 3 0 [1 /1 ] 1.093 1
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[INPUT] C
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[INPUT] 0 0 [8 /2 ] 8236 0.000531 -0.000113
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1235 0.004108 -0.000878
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280.8 0.021087 -0.00454
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79.27 0.081853 -0.018133
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25.59 0.234817 -0.05576
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8.997 0.434401 -0.126895
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3.319 0.346129 -0.170352
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0.3643 -0.008983 0.598684
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[INPUT] 0 0 [1 /1 ] 0.9059 1
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[INPUT] 0 0 [1 /1 ] 0.1285 1
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[INPUT] 1 0 [3 /1 ] 18.71 0.014031
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4.133 0.086866
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1.2 0.290216
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[INPUT] 1 0 [1 /1 ] 0.3827 1
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[INPUT] 1 0 [1 /1 ] 0.1209 1
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[INPUT] 2 0 [1 /1 ] 1.097 1
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[INPUT] 2 0 [1 /1 ] 0.318 1
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[INPUT] 3 0 [1 /1 ] 0.761 1
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[INPUT] H
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[INPUT] 0 0 [3 /1 ] 33.87 0.006068
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5.095 0.045308
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1.159 0.202822
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[INPUT] 0 0 [1 /1 ] 0.3258 1
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[INPUT] 0 0 [1 /1 ] 0.1027 1
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[INPUT] 1 0 [1 /1 ] 1.407 1
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[INPUT] 1 0 [1 /1 ] 0.388 1
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[INPUT] 2 0 [1 /1 ] 1.057 1
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nuclear repulsion = 24.0336217876244
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number of shells = 24
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number of NR pGTOs = 100
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number of NR cGTOs = 74
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basis = cc-pvtz
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ecp = {}
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CPU time: 0.34
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******** <class 'pyscf.df.df_jk.density_fit.<locals>.DFHF'> ********
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method = DFHF-RKS-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 = False
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chkfile to save SCF result = CHN.chk
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max_memory 4000 MB (current use 76 MB)
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XC functionals = B3LYP
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small_rho_cutoff = 1e-07
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radial grids:
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Treutler-Ahlrichs (JCP 102, 346 (M4)) radial grids
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becke partition: Becke, JCP, 88, 2547 (1988)
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pruning grids: <function nwchem_prune at 0x154106a33e18>
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grids dens level: 3
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symmetrized grids: False
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atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x154106a33d90>
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Set gradient conv threshold to 3.16228e-05
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cond(S) = 4498.2903363242585
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atom C rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50
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50 50 50 50 50 86 86 86 86 86 86 86 86 86 86 266 266 266
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266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302
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302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266
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266 266 266]
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atom N rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50
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50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266
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266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302
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302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266
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266 266 266]
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atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86
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266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266
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266 266 266 266 266 266 266 266 266 266 266 266 266 266]
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tot grids = 37972
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Drop grids 4185
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CPU time for setting up grids 0.33 sec, wall time 0.12 sec
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nelec by numeric integration = 13.998750653981672
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CPU time for vxc 0.69 sec, wall time 0.21 sec
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******** <class 'pyscf.df.df.DF'> ********
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auxbasis = None
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max_memory = 4000
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_cderi_to_save = /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/CHN_ae/pyscf/tmptco7xkih
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Default auxbasis cc-pvtz-jkfit is used for N cc-pvtz
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Default auxbasis cc-pvtz-jkfit is used for C cc-pvtz
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Default auxbasis cc-pvtz-jkfit is used for H cc-pvtz
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num shells = 60, num cGTOs = 188
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size of aux basis 188
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CPU time for 2c2e 0.02 sec, wall time 0.01 sec
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CPU time for 3c2e 0.05 sec, wall time 0.01 sec
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CPU time for Cholesky 2c2e 0.00 sec, wall time 0.00 sec
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CPU time for cholesky_eri 0.32 sec, wall time 0.10 sec
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CPU time for vj and vk 0.55 sec, wall time 0.16 sec
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E1 = -172.06205058908046 Ecoul = 66.92968387831498 Exc = -12.418009180206283
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init E= -93.5167541033474
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CPU time for initialize scf 1.81 sec, wall time 0.62 sec
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HOMO = -0.415040229563469 LUMO = -0.0600361939875179
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mo_energy =
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[-14.41134967 -10.43728954 -1.08176293 -0.63152995 -0.4356593
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-0.41504023 -0.41504023 -0.06003619 -0.06003619 0.04105251
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0.10690601 0.26402788 0.26402788 0.31555395 0.38564726
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0.45208779 0.48095415 0.48095415 0.60541757 0.60541758
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0.68158176 0.68158176 0.72267992 0.9139549 1.13611681
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1.13611681 1.15002776 1.15002776 1.37266487 1.46642199
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1.61817541 1.61817541 1.71803273 1.90618384 1.90618384
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2.14762682 2.47243619 2.58430691 2.58430708 2.5940557
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2.5940557 2.66720227 2.66720227 2.83731872 2.83731937
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2.98372538 2.98372538 3.05981319 3.16573042 3.16573042
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3.52480396 3.52480495 3.58247473 3.88893112 3.88893112
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3.99679956 4.00671848 4.00671848 4.42390932 4.42391339
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4.51308837 4.51308837 4.60433046 4.60433166 4.63319134
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5.00436538 5.21660953 5.21660953 5.60862733 6.1616108
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6.1616108 6.32290774 8.12412482 14.52297178]
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nelec by numeric integration = 14.000000012194198
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CPU time for vxc 0.75 sec, wall time 0.20 sec
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CPU time for vj and vk 0.19 sec, wall time 0.06 sec
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E1 = -174.19503228205497 Ecoul = 69.46480089695976 Exc = -12.6876559195238
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cycle= 1 E= -93.3842655169946 delta_E= 0.132 |g|= 0.318 |ddm|= 1.48
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CPU time for cycle= 1 0.99 sec, wall time 0.26 sec
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HOMO = -0.303350706418459 LUMO = 0.0334925168709722
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mo_energy =
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[-14.16934224 -10.13221786 -0.83630013 -0.61102466 -0.3062961
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-0.3062961 -0.30335071 0.03349252 0.0489912 0.0489912
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0.13331414 0.30982224 0.30982224 0.35569091 0.41168154
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0.50011235 0.56641174 0.56641174 0.65233153 0.65233153
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0.67981241 0.67981241 0.79805433 1.02823145 1.19070245
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1.19070245 1.23532592 1.23532593 1.40239496 1.53244073
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1.71590272 1.71590272 1.84978562 2.03264473 2.03264473
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2.18465773 2.57206181 2.6483115 2.64831174 2.66622762
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2.66622762 2.73072495 2.73072495 2.93823439 2.93823488
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3.13107344 3.1358329 3.1358329 3.26281776 3.26281776
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3.53194556 3.53194655 3.73122426 3.99642653 3.99642653
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4.03826698 4.03826698 4.05221187 4.60503867 4.60504254
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4.62291317 4.62291317 4.72364034 4.74107416 4.74107571
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5.1145161 5.33882455 5.33882455 5.77300406 6.29165719
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6.29165719 6.49217969 8.21684011 14.70135388]
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nelec by numeric integration = 14.000000011799003
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CPU time for vxc 0.68 sec, wall time 0.19 sec
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CPU time for vj and vk 0.22 sec, wall time 0.07 sec
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E1 = -171.82990299667873 Ecoul = 66.8416380293144 Exc = -12.403397268253212
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cycle= 2 E= -93.3580404479932 delta_E= 0.0262 |g|= 0.473 |ddm|= 0.538
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CPU time for cycle= 2 0.92 sec, wall time 0.27 sec
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HOMO = -0.359625394031781 LUMO = 0.0134922217131192
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mo_energy =
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[-1.43605056e+01 -1.01649811e+01 -9.15788434e-01 -5.97146315e-01
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-3.88950608e-01 -3.59625394e-01 -3.59625394e-01 1.34922217e-02
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1.34922217e-02 4.61998853e-02 1.24978540e-01 3.01456262e-01
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3.01456262e-01 3.40216646e-01 4.15878236e-01 4.79249129e-01
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5.22373674e-01 5.22373674e-01 6.40650881e-01 6.40650882e-01
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6.87525373e-01 6.87525373e-01 7.76498030e-01 9.75391032e-01
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1.17416824e+00 1.17416824e+00 1.18507602e+00 1.18507603e+00
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1.40142519e+00 1.50993327e+00 1.67110715e+00 1.67110715e+00
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1.79896020e+00 2.01361413e+00 2.01361413e+00 2.19028823e+00
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2.54064470e+00 2.63981239e+00 2.63981259e+00 2.65608554e+00
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2.65608554e+00 2.73397694e+00 2.73397694e+00 2.92686007e+00
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2.92686058e+00 3.05709764e+00 3.05709764e+00 3.11814560e+00
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3.22082117e+00 3.22082117e+00 3.53846355e+00 3.53846453e+00
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3.65759471e+00 3.95412548e+00 3.95412548e+00 4.00527871e+00
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4.00527871e+00 4.03118383e+00 4.49837287e+00 4.49837715e+00
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4.57358179e+00 4.57358179e+00 4.67200055e+00 4.67200171e+00
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4.69648256e+00 5.06667969e+00 5.28422683e+00 5.28422683e+00
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5.71199766e+00 6.23885525e+00 6.23885525e+00 6.43617562e+00
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8.19214805e+00 1.46230838e+01]
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nelec by numeric integration = 14.000000016506107
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CPU time for vxc 0.58 sec, wall time 0.18 sec
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CPU time for vj and vk 0.18 sec, wall time 0.06 sec
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E1 = -173.1139504547669 Ecoul = 68.24006639679297 Exc = -12.562298956918646
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cycle= 3 E= -93.4025612272682 delta_E= -0.0445 |g|= 0.185 |ddm|= 0.352
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CPU time for cycle= 3 0.79 sec, wall time 0.25 sec
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HOMO = -0.370597003595541 LUMO = 0.00477793976786464
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mo_energy =
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[-1.43454476e+01 -1.02324536e+01 -9.30759244e-01 -6.14286777e-01
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-3.87020212e-01 -3.70597004e-01 -3.70597004e-01 4.77793977e-03
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4.77793977e-03 4.04146103e-02 1.20766085e-01 2.89094534e-01
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2.89094534e-01 3.39493077e-01 4.07512895e-01 4.76111379e-01
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5.22526672e-01 5.22526672e-01 6.28602205e-01 6.28602208e-01
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6.80885825e-01 6.80885825e-01 7.65992875e-01 9.72112466e-01
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1.16836856e+00 1.16836856e+00 1.18406679e+00 1.18406680e+00
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1.39185738e+00 1.50260870e+00 1.66908372e+00 1.66908372e+00
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1.78904513e+00 1.98333043e+00 1.98333043e+00 2.17741345e+00
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2.52813651e+00 2.62444352e+00 2.62444371e+00 2.63464959e+00
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2.63464959e+00 2.71330231e+00 2.71330231e+00 2.89824799e+00
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2.89824854e+00 3.05282858e+00 3.05282858e+00 3.10533726e+00
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3.21394152e+00 3.21394152e+00 3.52974821e+00 3.52974920e+00
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3.65452362e+00 3.95596972e+00 3.95596972e+00 4.00109728e+00
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4.00109728e+00 4.02513319e+00 4.50126662e+00 4.50127077e+00
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4.57015809e+00 4.57015809e+00 4.67027031e+00 4.67027159e+00
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4.68555544e+00 5.06439147e+00 5.27924582e+00 5.27924582e+00
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5.69734662e+00 6.22935754e+00 6.22935754e+00 6.41920649e+00
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8.17595915e+00 1.46084226e+01]
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nelec by numeric integration = 14.000000016026851
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CPU time for vxc 0.66 sec, wall time 0.19 sec
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CPU time for vj and vk 0.05 sec, wall time 0.01 sec
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E1 = -173.15500460886486 Ecoul = 68.272955308646 Exc = -12.561185135833293
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cycle= 4 E= -93.4096126484278 delta_E= -0.00705 |g|= 0.0164 |ddm|= 0.0797
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CPU time for cycle= 4 0.74 sec, wall time 0.21 sec
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HOMO = -0.368281682199707 LUMO = 0.00715795868303315
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mo_energy =
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[-1.43396556e+01 -1.02272030e+01 -9.27439456e-01 -6.10017239e-01
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-3.86870776e-01 -3.68281682e-01 -3.68281682e-01 7.15795868e-03
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7.15795868e-03 4.27093325e-02 1.22033836e-01 2.91034394e-01
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2.91034394e-01 3.40114665e-01 4.09686354e-01 4.76526186e-01
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5.23057553e-01 5.23057553e-01 6.30906166e-01 6.30906170e-01
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6.83284635e-01 6.83284635e-01 7.68825980e-01 9.72895498e-01
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1.17036208e+00 1.17036208e+00 1.18463214e+00 1.18463215e+00
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1.39415654e+00 1.50484180e+00 1.66962374e+00 1.66962374e+00
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1.79090480e+00 1.98702002e+00 1.98702002e+00 2.18096797e+00
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2.53060267e+00 2.62786815e+00 2.62786835e+00 2.63816394e+00
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2.63816394e+00 2.71757810e+00 2.71757810e+00 2.90252578e+00
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2.90252632e+00 3.05570743e+00 3.05570743e+00 3.10922033e+00
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3.21671828e+00 3.21671828e+00 3.53313891e+00 3.53313990e+00
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3.65622167e+00 3.95664482e+00 3.95664482e+00 4.00431679e+00
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4.00431679e+00 4.02832341e+00 4.50291192e+00 4.50291607e+00
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4.57251124e+00 4.57251124e+00 4.67133458e+00 4.67133584e+00
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4.68905485e+00 5.06607449e+00 5.28119537e+00 5.28119537e+00
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5.70086493e+00 6.23222152e+00 6.23222152e+00 6.42314034e+00
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8.17945225e+00 1.46124094e+01]
|
|
nelec by numeric integration = 14.000000015942936
|
|
CPU time for vxc 0.64 sec, wall time 0.16 sec
|
|
CPU time for vj and vk 0.21 sec, wall time 0.06 sec
|
|
E1 = -173.13032998524335 Ecoul = 68.24515056144364 Exc = -12.55811930158803
|
|
cycle= 5 E= -93.4096769377634 delta_E= -6.43e-05 |g|= 0.00142 |ddm|= 0.00892
|
|
CPU time for cycle= 5 0.88 sec, wall time 0.23 sec
|
|
HOMO = -0.368490850603925 LUMO = 0.00694855675131018
|
|
mo_energy =
|
|
[-1.43407576e+01 -1.02273186e+01 -9.27702547e-01 -6.10560035e-01
|
|
-3.87011869e-01 -3.68490851e-01 -3.68490851e-01 6.94855675e-03
|
|
6.94855675e-03 4.24173200e-02 1.21911016e-01 2.90927470e-01
|
|
2.90927470e-01 3.39994327e-01 4.09467858e-01 4.76495877e-01
|
|
5.22985631e-01 5.22985631e-01 6.30772776e-01 6.30772779e-01
|
|
6.82952409e-01 6.82952409e-01 7.68498211e-01 9.72827844e-01
|
|
1.17013954e+00 1.17013954e+00 1.18459016e+00 1.18459017e+00
|
|
1.39388859e+00 1.50454243e+00 1.66955097e+00 1.66955097e+00
|
|
1.79074779e+00 1.98685556e+00 1.98685556e+00 2.18053927e+00
|
|
2.53037529e+00 2.62754579e+00 2.62754599e+00 2.63798039e+00
|
|
2.63798039e+00 2.71714587e+00 2.71714587e+00 2.90228455e+00
|
|
2.90228510e+00 3.05535166e+00 3.05535166e+00 3.10871553e+00
|
|
3.21634986e+00 3.21634986e+00 3.53265537e+00 3.53265636e+00
|
|
3.65597355e+00 3.95652378e+00 3.95652378e+00 4.00375996e+00
|
|
4.00375996e+00 4.02785021e+00 4.50260186e+00 4.50260602e+00
|
|
4.57212784e+00 4.57212784e+00 4.67118633e+00 4.67118759e+00
|
|
4.68855795e+00 5.06581253e+00 5.28093459e+00 5.28093459e+00
|
|
5.70047017e+00 6.23188803e+00 6.23188803e+00 6.42272683e+00
|
|
8.17905672e+00 1.46119528e+01]
|
|
nelec by numeric integration = 14.000000015984664
|
|
CPU time for vxc 0.74 sec, wall time 0.19 sec
|
|
CPU time for vj and vk 0.15 sec, wall time 0.04 sec
|
|
E1 = -173.13342117616872 Ecoul = 68.2487439844621 Exc = -12.558621899586166
|
|
cycle= 6 E= -93.4096773036684 delta_E= -3.66e-07 |g|= 9.83e-05 |ddm|= 0.000922
|
|
CPU time for cycle= 6 0.93 sec, wall time 0.24 sec
|
|
HOMO = -0.368483312574014 LUMO = 0.00695930965862287
|
|
mo_energy =
|
|
[-1.43407494e+01 -1.02272301e+01 -9.27695333e-01 -6.10537167e-01
|
|
-3.86987882e-01 -3.68483313e-01 -3.68483313e-01 6.95930966e-03
|
|
6.95930966e-03 4.24252694e-02 1.21911451e-01 2.90931078e-01
|
|
2.90931078e-01 3.40003272e-01 4.09478004e-01 4.76504640e-01
|
|
5.22991756e-01 5.22991756e-01 6.30769632e-01 6.30769635e-01
|
|
6.82959299e-01 6.82959299e-01 7.68507699e-01 9.72840330e-01
|
|
1.17014372e+00 1.17014372e+00 1.18459138e+00 1.18459139e+00
|
|
1.39390318e+00 1.50455824e+00 1.66956565e+00 1.66956565e+00
|
|
1.79076109e+00 1.98687513e+00 1.98687513e+00 2.18055422e+00
|
|
2.53039269e+00 2.62755323e+00 2.62755343e+00 2.63798182e+00
|
|
2.63798182e+00 2.71716494e+00 2.71716494e+00 2.90229687e+00
|
|
2.90229742e+00 3.05536192e+00 3.05536192e+00 3.10873869e+00
|
|
3.21635872e+00 3.21635872e+00 3.53266522e+00 3.53266621e+00
|
|
3.65599177e+00 3.95652374e+00 3.95652374e+00 4.00377274e+00
|
|
4.00377274e+00 4.02786674e+00 4.50260830e+00 4.50261246e+00
|
|
4.57214937e+00 4.57214937e+00 4.67119889e+00 4.67120015e+00
|
|
4.68858497e+00 5.06583854e+00 5.28095662e+00 5.28095662e+00
|
|
5.70049202e+00 6.23190179e+00 6.23190179e+00 6.42275320e+00
|
|
8.17908193e+00 1.46119766e+01]
|
|
nelec by numeric integration = 14.000000015986368
|
|
CPU time for vxc 0.78 sec, wall time 0.20 sec
|
|
CPU time for vj and vk 0.27 sec, wall time 0.07 sec
|
|
E1 = -173.13322027025905 Ecoul = 68.24850940124514 Exc = -12.558588224040854
|
|
cycle= 7 E= -93.4096773054304 delta_E= -1.76e-09 |g|= 2.4e-05 |ddm|= 7.36e-05
|
|
CPU time for cycle= 7 1.07 sec, wall time 0.28 sec
|
|
HOMO = -0.368486420060668 LUMO = 0.00695567277152272
|
|
mo_energy =
|
|
[-1.43407628e+01 -1.02272368e+01 -9.27698007e-01 -6.10540382e-01
|
|
-3.86994205e-01 -3.68486420e-01 -3.68486420e-01 6.95567277e-03
|
|
6.95567277e-03 4.24244092e-02 1.21910357e-01 2.90929661e-01
|
|
2.90929661e-01 3.40001152e-01 4.09476657e-01 4.76503113e-01
|
|
5.22989227e-01 5.22989227e-01 6.30767981e-01 6.30767984e-01
|
|
6.82957600e-01 6.82957600e-01 7.68505364e-01 9.72836785e-01
|
|
1.17014145e+00 1.17014145e+00 1.18458812e+00 1.18458813e+00
|
|
1.39390098e+00 1.50455553e+00 1.66956231e+00 1.66956231e+00
|
|
1.79075796e+00 1.98687199e+00 1.98687199e+00 2.18055166e+00
|
|
2.53038965e+00 2.62755071e+00 2.62755091e+00 2.63797965e+00
|
|
2.63797965e+00 2.71716163e+00 2.71716163e+00 2.90229384e+00
|
|
2.90229439e+00 3.05535675e+00 3.05535675e+00 3.10873480e+00
|
|
3.21635543e+00 3.21635543e+00 3.53266285e+00 3.53266384e+00
|
|
3.65598664e+00 3.95651883e+00 3.95651883e+00 4.00377056e+00
|
|
4.00377056e+00 4.02786349e+00 4.50260285e+00 4.50260701e+00
|
|
4.57214431e+00 4.57214431e+00 4.67119375e+00 4.67119501e+00
|
|
4.68858034e+00 5.06583357e+00 5.28095160e+00 5.28095160e+00
|
|
5.70048812e+00 6.23189822e+00 6.23189822e+00 6.42274920e+00
|
|
8.17907744e+00 1.46119705e+01]
|
|
nelec by numeric integration = 14.000000015986508
|
|
CPU time for vxc 0.71 sec, wall time 0.19 sec
|
|
CPU time for vj and vk 0.05 sec, wall time 0.01 sec
|
|
E1 = -173.1332779256199 Ecoul = 68.24857539535799 Exc = -12.558596562906825
|
|
cycle= 8 E= -93.4096773055444 delta_E= -1.14e-10 |g|= 2.26e-06 |ddm|= 2.15e-05
|
|
CPU time for cycle= 8 0.79 sec, wall time 0.21 sec
|
|
HOMO = -0.368485484221658 LUMO = 0.00695644980692752
|
|
mo_energy =
|
|
[-1.43407608e+01 -1.02272348e+01 -9.27696996e-01 -6.10539598e-01
|
|
-3.86993513e-01 -3.68485484e-01 -3.68485484e-01 6.95644981e-03
|
|
6.95644981e-03 4.24246154e-02 1.21910668e-01 2.90930243e-01
|
|
2.90930243e-01 3.40001360e-01 4.09477056e-01 4.76503390e-01
|
|
5.22989621e-01 5.22989621e-01 6.30768675e-01 6.30768678e-01
|
|
6.82957922e-01 6.82957922e-01 7.68505993e-01 9.72837349e-01
|
|
1.17014188e+00 1.17014188e+00 1.18458858e+00 1.18458859e+00
|
|
1.39390147e+00 1.50455599e+00 1.66956278e+00 1.66956278e+00
|
|
1.79075871e+00 1.98687323e+00 1.98687323e+00 2.18055219e+00
|
|
2.53039031e+00 2.62755147e+00 2.62755167e+00 2.63798074e+00
|
|
2.63798074e+00 2.71716260e+00 2.71716260e+00 2.90229512e+00
|
|
2.90229567e+00 3.05535773e+00 3.05535773e+00 3.10873552e+00
|
|
3.21635599e+00 3.21635599e+00 3.53266321e+00 3.53266420e+00
|
|
3.65598746e+00 3.95651942e+00 3.95651942e+00 4.00377067e+00
|
|
4.00377067e+00 4.02786395e+00 4.50260371e+00 4.50260787e+00
|
|
4.57214500e+00 4.57214500e+00 4.67119444e+00 4.67119570e+00
|
|
4.68858109e+00 5.06583421e+00 5.28095236e+00 5.28095236e+00
|
|
5.70048907e+00 6.23189900e+00 6.23189900e+00 6.42275017e+00
|
|
8.17907830e+00 1.46119718e+01]
|
|
nelec by numeric integration = 14.000000015986446
|
|
CPU time for vxc 0.71 sec, wall time 0.19 sec
|
|
CPU time for vj and vk 0.13 sec, wall time 0.04 sec
|
|
E1 = -173.1332663055357 Ecoul = 68.24856234356248 Exc = -12.558595131195736
|
|
Extra cycle E= -93.4096773055446 delta_E= -1.99e-13 |g|= 1.82e-06 |ddm|= 2.68e-06
|
|
CPU time for scf_cycle 9.79 sec, wall time 2.80 sec
|
|
CPU time for SCF 9.79 sec, wall time 2.80 sec
|
|
converged SCF energy = -93.4096773055446
|
|
Using Python 3.x
|
|
Wavefunction successfully saved to QMCPACK HDF5 Format
|
|
Use: "convert4qmc -pyscf CHN.h5" to generate QMCPACK input files
|