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#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/O_ae_pyscf_UHF/pyscf/O.py ****
#! /usr/bin/env python3
# Note import path which is different to molecule code
#from pyscf.pbc import gto, scf, df, dft
from pyscf import gto, scf, df, dft
import numpy
cell = gto.M(
atom ='''O 0.0 0.0 0.0''',
basis ='cc-pcvdz',
unit ='A',
spin=2,
verbose = 5,
cart=False,
)
mf = scf.UHF(cell)
mf.kernel()
title='O-UHF-Triplet'
from PyscfToQmcpack import savetoqmcpack
savetoqmcpack(cell,mf,title)
#INFO: ******************** input file end ********************
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 16
Python 3.6.9 (default, Jul 17 2020, 12:50:27)
[GCC 8.4.0]
numpy 1.15.4 scipy 1.1.0
Date: Tue Aug 25 13:34:00 2020
PySCF version 1.6.4
PySCF path /home/abenali/Work/src/pyscf/pyscf
GIT ORIG_HEAD a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
GIT HEAD ref: refs/heads/master
GIT master branch a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
[CONFIG] conf_file None
[INPUT] verbose = 5
[INPUT] max_memory = 4000
[INPUT] num. atoms = 1
[INPUT] num. electrons = 8
[INPUT] charge = 0
[INPUT] spin (= nelec alpha-beta = 2S) = 2
[INPUT] symmetry False subgroup None
[INPUT] Mole.unit = A
[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
[INPUT] ---------------- BASIS SET ----------------
[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
[INPUT] O
[INPUT] 0 0 [8 /2 ] 11720 0.00071 -0.00016
1759 0.00547 -0.001263
400.8 0.027837 -0.006267
113.7 0.1048 -0.025716
37.03 0.283062 -0.070924
13.27 0.448719 -0.165411
5.025 0.270952 -0.116955
1.013 0.015458 0.557368
[INPUT] 0 0 [1 /1 ] 0.3023 1
[INPUT] 1 0 [3 /1 ] 17.7 0.043018
3.854 0.228913
1.046 0.508728
[INPUT] 1 0 [1 /1 ] 0.2753 1
[INPUT] 2 0 [1 /1 ] 1.185 1
[INPUT] 0 0 [1 /1 ] 8.215 1
[INPUT] 1 0 [1 /1 ] 26.056 1
nuclear repulsion = 3.2e-199
number of shells = 7
number of NR pGTOs = 30
number of NR cGTOs = 18
basis = cc-pcvdz
ecp = {}
CPU time: 0.23
******** <class 'pyscf.scf.uhf.UHF'> ********
method = UHF
initial guess = minao
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/O_ae_pyscf_UHF/pyscf/tmpqc33koyu
max_memory 4000 MB (current use 77 MB)
number electrons alpha = 5 beta = 3
Set gradient conv threshold to 3.16228e-05
cond(S) = 34.792642041522306
E1 = -103.00067192757864 Ecoul = 28.74574838870991
init E= -74.2549235388687
CPU time for initialize scf 0.39 sec, wall time 0.06 sec
alpha nocc = 5 HOMO = -0.388087460807782 LUMO = 1.13215533343722
WARN: beta nocc = 3 HOMO -0.388087460807783 >= LUMO -0.388087460807781
WARN: system HOMO -0.388087460807777 >= system LUMO -0.388087460807781
alpha mo_energy =
[-20.71934005 -1.26643154 -0.38808746 -0.38808746 -0.38808746
1.13215533 1.13215533 1.13215533 1.30038679 2.86716031
2.86716031 2.86716031 2.86716031 2.86716031 33.86654867
39.01405843 39.01405843 39.01405843]
beta mo_energy =
[-20.71934005 -1.26643154 -0.38808746 -0.38808746 -0.38808746
1.13215533 1.13215533 1.13215533 1.30038679 2.86716031
2.86716031 2.86716031 2.86716031 2.86716031 33.86654867
39.01405843 39.01405843 39.01405843]
multiplicity <S^2> = 2 2S+1 = 3
E1 = -102.65489473953485 Ecoul = 27.881221992545097
cycle= 1 E= -74.7736727469898 delta_E= -0.519 |g|= 0.198 |ddm|= 0.782
CPU time for cycle= 1 0.16 sec, wall time 0.02 sec
alpha nocc = 5 HOMO = -0.648025738933171 LUMO = 1.03738473557893
beta nocc = 3 HOMO = -0.569235702736361 LUMO = 0.0788676254248882
alpha mo_energy =
[-20.85117263 -1.45394 -0.72739138 -0.72739138 -0.64802574
1.03738474 1.03738474 1.09044896 1.2327888 2.7198373
2.7198373 2.78211467 2.78211467 2.80380398 33.75173821
38.87995617 38.87995617 38.91626958]
beta mo_energy =
[-20.78783774 -1.1452333 -0.5692357 0.07886763 0.07886763
1.12336947 1.22248338 1.22248338 1.32484503 2.90207986
2.91255384 2.91255384 2.94797022 2.94797022 33.79695282
38.92958186 38.94150123 38.94150123]
multiplicity <S^2> = 2.0015126 2S+1 = 3.0010083
E1 = -103.40089497412498 Ecoul = 28.61040622688511
cycle= 2 E= -74.7904887472399 delta_E= -0.0168 |g|= 0.0647 |ddm|= 0.159
CPU time for cycle= 2 0.10 sec, wall time 0.01 sec
alpha nocc = 5 HOMO = -0.591844952386879 LUMO = 1.0718415669735
beta nocc = 3 HOMO = -0.513531852996693 LUMO = 0.136446208488263
alpha mo_energy =
[-20.67788393 -1.39744438 -0.68280267 -0.68280267 -0.59184495
1.07184157 1.07184157 1.1300136 1.27727161 2.77430541
2.77430541 2.84037087 2.84037087 2.86368078 33.91392888
39.05111663 39.05111663 39.09027991]
beta mo_energy =
[-20.60638062 -1.07360347 -0.51353185 0.13644621 0.13644621
1.16721497 1.28995044 1.28995044 1.37567374 2.96268089
2.97373328 2.97373328 3.01230748 3.01230748 33.96554784
39.10641211 39.12100471 39.12100471]
multiplicity <S^2> = 2.0029042 2S+1 = 3.0019355
E1 = -103.24499493981656 Ecoul = 28.452965019674117
cycle= 3 E= -74.7920299201425 delta_E= -0.00154 |g|= 0.0188 |ddm|= 0.0491
CPU time for cycle= 3 0.45 sec, wall time 0.07 sec
alpha nocc = 5 HOMO = -0.597608513709386 LUMO = 1.06521585791147
beta nocc = 3 HOMO = -0.516298585829936 LUMO = 0.132391861690366
alpha mo_energy =
[-20.69889336 -1.40557769 -0.69395449 -0.69395449 -0.59760851
1.06521586 1.06521586 1.12570605 1.27289452 2.76721175
2.76721175 2.83415252 2.83415252 2.85784694 33.89467067
39.03075581 39.03075581 39.06956208]
beta mo_energy =
[-20.6242094 -1.07362142 -0.51629859 0.13239186 0.13239186
1.16649412 1.28574522 1.28574522 1.37546812 2.95724513
2.9684867 2.9684867 3.00788032 3.00788032 33.94967574
39.08782996 39.10239113 39.10239113]
multiplicity <S^2> = 2.0038457 2S+1 = 3.0025627
E1 = -103.27330709755077 Ecoul = 28.481020870875863
cycle= 4 E= -74.7922862266749 delta_E= -0.000256 |g|= 0.006 |ddm|= 0.0201
CPU time for cycle= 4 0.12 sec, wall time 0.02 sec
alpha nocc = 5 HOMO = -0.599327438536138 LUMO = 1.06346938598326
beta nocc = 3 HOMO = -0.513980628529821 LUMO = 0.131926885243127
alpha mo_energy =
[-20.70180744 -1.40775434 -0.69632034 -0.69632034 -0.59932744
1.06346939 1.06346939 1.12460267 1.27180882 2.76628048
2.76628048 2.83300116 2.83300116 2.85659081 33.8920549
39.02865411 39.02865411 39.06711806]
beta mo_energy =
[-20.62447655 -1.07200864 -0.51398063 0.13192689 0.13192689
1.16835934 1.28581436 1.28581436 1.37626744 2.95695481
2.96821294 2.96821294 3.00748518 3.00748518 33.94941347
39.08700691 39.10143001 39.10143001]
multiplicity <S^2> = 2.00434 2S+1 = 3.002892
E1 = -103.27842129447376 Ecoul = 28.486099102810662
cycle= 5 E= -74.7923221916631 delta_E= -3.6e-05 |g|= 0.00121 |ddm|= 0.0095
CPU time for cycle= 5 0.13 sec, wall time 0.02 sec
alpha nocc = 5 HOMO = -0.599418326027534 LUMO = 1.06366046912384
beta nocc = 3 HOMO = -0.512717389036651 LUMO = 0.132362469866623
alpha mo_energy =
[-20.7006482 -1.40766377 -0.69616554 -0.69616554 -0.59941833
1.06366047 1.06366047 1.12464304 1.27203466 2.76671884
2.76671884 2.83334866 2.83334866 2.85690971 33.89314214
39.02990691 39.02990691 39.06823648]
beta mo_energy =
[-20.62292942 -1.07121491 -0.51271739 0.13236247 0.13236247
1.16929546 1.28644425 1.28644425 1.37676487 2.95760354
2.96883094 2.96883094 3.00802612 3.00802612 33.95083825
39.08853008 39.10284468 39.10284468]
multiplicity <S^2> = 2.0044654 2S+1 = 3.0029755
E1 = -103.27735753778532 Ecoul = 28.485033857049228
cycle= 6 E= -74.7923236807361 delta_E= -1.49e-06 |g|= 0.000201 |ddm|= 0.00207
CPU time for cycle= 6 0.04 sec, wall time 0.01 sec
alpha nocc = 5 HOMO = -0.599588916554728 LUMO = 1.06366068363001
beta nocc = 3 HOMO = -0.512654538926176 LUMO = 0.132330145813581
alpha mo_energy =
[-20.70073088 -1.40771391 -0.69615996 -0.69615996 -0.59958892
1.06366068 1.06366068 1.12452027 1.27200529 2.76668557
2.76668557 2.83330059 2.83330059 2.85685419 33.89306667
39.02982862 39.02982862 39.06811695]
beta mo_energy =
[-20.62302608 -1.07125944 -0.51265454 0.13233015 0.13233015
1.16933604 1.28639876 1.28639876 1.37671586 2.95758217
2.96880631 2.96880631 3.00798239 3.00798239 33.95074074
39.08848007 39.10275036 39.10275036]
multiplicity <S^2> = 2.0044815 2S+1 = 3.0029862
E1 = -103.27741102653627 Ecoul = 28.48508730713234
cycle= 7 E= -74.7923237194039 delta_E= -3.87e-08 |g|= 1.86e-05 |ddm|= 0.000324
CPU time for cycle= 7 0.18 sec, wall time 0.03 sec
alpha nocc = 5 HOMO = -0.599591224425425 LUMO = 1.06366729706675
beta nocc = 3 HOMO = -0.512653679594498 LUMO = 0.132335115471155
alpha mo_energy =
[-20.70072083 -1.40770691 -0.69615167 -0.69615167 -0.59959122
1.0636673 1.0636673 1.12451874 1.27201102 2.7666919
2.7666919 2.83330668 2.83330668 2.85686033 33.89307672
39.02984114 39.02984114 39.06812872]
beta mo_energy =
[-20.62300899 -1.07125066 -0.51265368 0.13233512 0.13233512
1.16933922 1.28640567 1.28640567 1.37672524 2.95758883
2.96881259 2.96881259 3.00798847 3.00798847 33.95075739
39.08849457 39.10276303 39.10276303]
multiplicity <S^2> = 2.0044821 2S+1 = 3.0029866
E1 = -103.27739790149522 Ecoul = 28.485074181892276
cycle= 8 E= -74.7923237196029 delta_E= -1.99e-10 |g|= 3.26e-06 |ddm|= 2.07e-05
CPU time for cycle= 8 0.08 sec, wall time 0.01 sec
alpha nocc = 5 HOMO = -0.599593155330664 LUMO = 1.06366644875677
beta nocc = 3 HOMO = -0.512654674501955 LUMO = 0.132334005872314
alpha mo_energy =
[-20.70072473 -1.40770841 -0.6961529 -0.6961529 -0.59959316
1.06366645 1.06366645 1.12451738 1.27201004 2.76669063
2.76669063 2.83330533 2.83330533 2.85685893 33.89307305
39.02983755 39.02983755 39.06812506]
beta mo_energy =
[-20.62301228 -1.07125049 -0.51265467 0.13233401 0.13233401
1.16933803 1.28640457 1.28640457 1.37672506 2.95758766
2.96881142 2.96881142 3.00798719 3.00798719 33.95075451
39.08849109 39.10275951 39.10275951]
multiplicity <S^2> = 2.0044822 2S+1 = 3.0029867
E1 = -103.27740323902813 Ecoul = 28.48507951941926
Extra cycle E= -74.7923237196089 delta_E= -5.93e-12 |g|= 1.18e-06 |ddm|= 3.02e-06
CPU time for scf_cycle 1.71 sec, wall time 0.24 sec
CPU time for SCF 1.73 sec, wall time 0.25 sec
converged SCF energy = -74.7923237196089 <S^2> = 2.0044822 2S+1 = 3.0029867
Using Python 3.x
Wavefunction successfully saved to QMCPACK HDF5 Format
Use: "convert4qmc -pyscf O-UHF-Triplet.h5" to generate QMCPACK input files
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