Commit 2be3486a authored by hebrewsnabla's avatar hebrewsnabla
Browse files

add examples

parent d1a06c64
#INFO: **** input file is /share/home/srwang/pyAutoMR/examples/30-H2-CASSCF.py ****
from pyscf import lib
#from pyphf import util, guess
from automr import guess, autocas, cidump
lib.num_threads(4)
xyz = 'H 0.0 0.0 0.0; H 0.0 0.0 1.9' #sys.argv[1]
#fch = 'n2.fchk' #sys.argv[2]
bas = 'cc-pvdz'
mf = guess.mix(xyz, bas, conv='tight')
#mf = guess.from_frag(xyz, bas, [[0],[1]], [0,0], [3,-3], cycle=50)
#mf = guess.check_stab(mf)
mf2 = autocas.cas(mf)
#cidump.dump(mf2)
#INFO: ******************** input file end ********************
System: uname_result(system='Linux', node='xn01', release='3.10.0-1127.el7.x86_64', version='#1 SMP Tue Feb 18 16:39:12 EST 2020', machine='x86_64', processor='x86_64') Threads 4
Python 3.7.4 (default, Aug 13 2019, 20:35:49)
[GCC 7.3.0]
numpy 1.17.2 scipy 1.4.1
Date: Mon Jul 26 14:15:07 2021
PySCF version 1.7.6a1
PySCF path /share/home/srwang/pyscf/pyscf
GIT ORIG_HEAD 80f71dfe77ac5f9caae26788acf76446987635bd
GIT HEAD ref: refs/heads/master
GIT master branch 80f71dfe77ac5f9caae26788acf76446987635bd
[ENV] PYSCF_EXT_PATH /share/home/srwang/pyscf_ext/fciqmc:
[CONFIG] conf_file /share/home/srwang/.pyscf_conf.py
[INPUT] verbose = 4
[INPUT] num. atoms = 2
[INPUT] num. electrons = 2
[INPUT] charge = 0
[INPUT] spin (= nelec alpha-beta = 2S) = 0
[INPUT] symmetry False subgroup None
[INPUT] Mole.unit = angstrom
[INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
[INPUT] 2 H 0.000000000000 0.000000000000 1.900000000000 AA 0.000000000000 0.000000000000 3.590479636674 Bohr
nuclear repulsion = 0.278514321536842
number of shells = 6
number of NR pGTOs = 14
number of NR cGTOs = 10
basis = cc-pvdz
ecp = {}
CPU time: 1.15
******** <class 'pyscf.scf.hf.RHF'> ********
method = RHF
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-05
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/tmp0nw5gc1j
max_memory 4000 MB (current use 106 MB)
Set gradient conv threshold to 0.00316228
init E= -0.663939258256991
HOMO = -0.263553157682877 LUMO = -0.0875052472996637
cycle= 1 E= -0.935350784939794 delta_E= -0.271 |g|= 0.0396 |ddm|= 0.76
HOMO = -0.39470688087916 LUMO = -0.023612304461931
cycle= 2 E= -0.935904285945242 delta_E= -0.000554 |g|= 0.00593 |ddm|= 0.0256
HOMO = -0.394647760057225 LUMO = -0.0230057660669077
cycle= 3 E= -0.935917666056638 delta_E= -1.34e-05 |g|= 0.000171 |ddm|= 0.00522
HOMO = -0.394719963015868 LUMO = -0.0230999730585679
cycle= 4 E= -0.935917682817582 delta_E= -1.68e-08 |g|= 1.27e-06 |ddm|= 0.000325
HOMO = -0.394722712673641 LUMO = -0.0231009618140017
Extra cycle E= -0.935917682818483 delta_E= -9e-13 |g|= 2.42e-07 |ddm|= 1.94e-06
converged SCF energy = -0.935917682818483
**** generating mix guess ****
rotating angle: 0.25 pi
******** <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 = 100
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/tmp_p2jj38n
max_memory 4000 MB (current use 118 MB)
number electrons alpha = 1 beta = 1
Set gradient conv threshold to 3.16228e-05
init E= -1.68104509769668
alpha nocc = 1 HOMO = -0.244319455963358 LUMO = 0.768038426335615
beta nocc = 1 HOMO = -0.244319455963359 LUMO = 0.768038426335615
cycle= 1 E= -0.984010668654883 delta_E= 0.697 |g|= 0.107 |ddm|= 1.15
alpha nocc = 1 HOMO = -0.509991723341664 LUMO = 0.0698081726025291
beta nocc = 1 HOMO = -0.509991723341664 LUMO = 0.0698081726025293
cycle= 2 E= -1.00191557892396 delta_E= -0.0179 |g|= 0.0352 |ddm|= 0.224
alpha nocc = 1 HOMO = -0.501953332236701 LUMO = 0.0900519563298004
beta nocc = 1 HOMO = -0.501953332236701 LUMO = 0.0900519563298
cycle= 3 E= -1.00441969047348 delta_E= -0.0025 |g|= 0.00482 |ddm|= 0.11
alpha nocc = 1 HOMO = -0.496875318987011 LUMO = 0.0838654054998624
beta nocc = 1 HOMO = -0.496875318987011 LUMO = 0.0838654054998627
cycle= 4 E= -1.00447262876967 delta_E= -5.29e-05 |g|= 0.00138 |ddm|= 0.0112
alpha nocc = 1 HOMO = -0.498354267579016 LUMO = 0.0841459456786067
beta nocc = 1 HOMO = -0.498354267579016 LUMO = 0.0841459456786057
cycle= 5 E= -1.00447565323729 delta_E= -3.02e-06 |g|= 0.000123 |ddm|= 0.00364
alpha nocc = 1 HOMO = -0.498024225722244 LUMO = 0.0838267972960363
beta nocc = 1 HOMO = -0.498024225722244 LUMO = 0.0838267972960365
cycle= 6 E= -1.00447569028326 delta_E= -3.7e-08 |g|= 9.14e-06 |ddm|= 0.000348
alpha nocc = 1 HOMO = -0.498015508122027 LUMO = 0.0838145677113816
beta nocc = 1 HOMO = -0.498015508122027 LUMO = 0.0838145677113814
cycle= 7 E= -1.00447569039566 delta_E= -1.12e-10 |g|= 2.82e-07 |ddm|= 2.48e-05
alpha nocc = 1 HOMO = -0.498015718555062 LUMO = 0.083814768431301
beta nocc = 1 HOMO = -0.498015718555063 LUMO = 0.0838147684313007
Extra cycle E= -1.00447569039581 delta_E= -1.47e-13 |g|= 1.34e-07 |ddm|= 3.74e-07
converged SCF energy = -1.00447569039581 <S^2> = 0.87173856 2S+1 = 2.1182432
**** checking UHF/UKS internal stability ...
tol 0.0001 toloose 0.01
max_cycle 50 max_space 12 max_memory 2000 incore True
davidson 0 1 |r|= 1.15 e= [1.424871] max|de|= 1.42 lindep= 0.644
davidson 1 2 |r|= 0.35 e= [0.657062] max|de|= -0.768 lindep= 0.88
davidson 2 3 |r|= 0.0573 e= [0.577915] max|de|= -0.0791 lindep= 0.977
davidson 3 4 |r|= 0.00368 e= [0.576204] max|de|= -0.00171 lindep= 0.994
root 0 converged |r|= 0.00322 e= 0.5761629290450474 max|de|= -4.16e-05
converged 4 5 |r|= 0.00322 e= [0.576163] max|de|= -4.16e-05
UHF/UKS wavefunction is stable in the internal stability analysis
time for guess: 0.145
UNO ON: [ 1.358136 0.641864 0. 0. 0. 0. -0. -0. -0. -0. ]
nacto, nacta, nactb: 2 1 1
Converting <class 'pyscf.scf.uhf.UHF'> to RHF
UNO in active space
#0 #1
0 H 1s -0.375 0.469
0 H 2s -0.315 0.419
1 H 1s -0.375 -0.469
1 H 2s -0.315 -0.419
******** <class 'pyscf.mcscf.mc1step.CASSCF'> ********
CAS (1e+1e, 2o), ncore = 0, nvir = 8
max_cycle_macro = 200
max_cycle_micro = 4
conv_tol = 1e-07
conv_tol_grad = None
orbital rotation max_stepsize = 0.02
augmented hessian ah_max_cycle = 30
augmented hessian ah_conv_tol = 1e-12
augmented hessian ah_linear dependence = 1e-14
augmented hessian ah_level shift = 0
augmented hessian ah_start_tol = 2.5
augmented hessian ah_start_cycle = 3
augmented hessian ah_grad_trust_region = 3
kf_trust_region = 3
kf_interval = 4
ci_response_space = 4
ci_grad_trust_region = 3
with_dep4 0
natorb = True
canonicalization = True
sorting_mo_energy = False
ao2mo_level = 2
chkfile = /share/home/srwang/pyAutoMR/examples/tmp_p2jj38n
max_memory 1000 MB (current use 119 MB)
internal_rotation = False
******** <class 'pyscf.fci.direct_spin1.FCISolver'> ********
max. cycles = 100
conv_tol = 1e-08
davidson only = False
linear dependence = 1e-10
level shift = 0.001
max iter space = 12
max_memory 1000 MB
nroots = 1
pspace_size = 400
spin = 0
CASCI E = -1.02090218701652 S^2 = 0.0000000
Set conv_tol_grad to 0.000316228
macro iter 1 (9 JK 3 micro), CASSCF E = -1.02153423865087 dE = -0.00063205163 S^2 = 0.0000000
|grad[o]|=0.0209 |grad[c]|= 0.0006400366927789517 |ddm|=0.0232
macro iter 2 (3 JK 1 micro), CASSCF E = -1.02153426306324 dE = -2.4412372e-08 S^2 = 0.0000000
|grad[o]|=0.000109 |grad[c]|= 7.752370026731206e-06 |ddm|=1.71e-05
1-step CASSCF converged in 2 macro (12 JK 4 micro) steps
CASSCF canonicalization
Natural occ [1.60575 0.39425]
Natural orbital (expansion on AOs) in CAS space
#1 #2
0 H 1s -0.36830 0.49864
0 H 2s -0.32115 0.37667
0 H 2px 0.00000 -0.00000
0 H 2py -0.00000 0.00000
0 H 2pz -0.00619 0.00115
1 H 1s -0.36830 -0.49864
1 H 2s -0.32115 -0.37668
1 H 2px 0.00000 -0.00000
1 H 2py 0.00000 0.00000
1 H 2pz 0.00619 0.00115
<CAS-nat-orb|mo-hf> 1 1 0.99997209
<CAS-nat-orb|mo-hf> 2 2 0.99935206
CASSCF energy = -1.02153426306324
CASCI E = -1.02153426306324 E(CI) = -1.30004858460009 S^2 = 0.0000000
Natrual Orbs
#0 #1
0 H 1s -0.375 0.469
0 H 2s -0.315 0.419
1 H 1s -0.375 -0.469
1 H 2s -0.315 -0.419
***** CI components ******
c**2 Gaussian-type vector
0.802875 10
0.197125 01
c**2 ORCA-type vector
0.802875 20
0.197125 02
from pyscf import lib
#from pyphf import util, guess
from automr import guess, autocas, cidump
lib.num_threads(4)
xyz = 'H 0.0 0.0 0.0; H 0.0 0.0 1.9' #sys.argv[1]
#fch = 'n2.fchk' #sys.argv[2]
bas = 'cc-pvdz'
mf = guess.mix(xyz, bas, conv='tight')
#mf = guess.from_frag(xyz, bas, [[0],[1]], [0,0], [3,-3], cycle=50)
#mf = guess.check_stab(mf)
mf2 = autocas.cas(mf)
#cidump.dump(mf2)
This diff is collapsed.
from pyscf import lib, scf
#from pyphf import guess, suscf
from automr import autocas, guess
lib.num_threads(8)
xyz = '''C -2.94294278 0.39039038 0.00000000
C -1.54778278 0.39039038 0.00000000
C -0.85024478 1.59814138 0.00000000
C -1.54789878 2.80665038 -0.00119900
C -2.94272378 2.80657238 -0.00167800
C -3.64032478 1.59836638 -0.00068200
H -3.49270178 -0.56192662 0.00045000
H -0.99827478 -0.56212262 0.00131500
H 0.24943522 1.59822138 0.00063400
H -0.99769878 3.75879338 -0.00125800
H -3.49284578 3.75885338 -0.00263100
H -4.73992878 1.59854938 -0.00086200
'''
bas = 'def2-svp'
mf = guess.mix(xyz, bas, conv='tight')
mf2 = autocas.cas(mf)
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