Commit 5a84851f authored by hebrewsnabla's avatar hebrewsnabla
Browse files

update example

parent 11ef281d
converged SCF energy = -2088.28076496514
converged SCF energy = -2088.3206021522
**** checking RHF/RKS internal stability ...
nelec by numeric integration = 48.000004161259334
CPU time for vxc 1.66 sec, wall time 0.05 sec
nelec by numeric integration = 47.999999537098226
CPU time for vxc 1.71 sec, wall time 0.05 sec
tol 0.0001 toloose 0.01
max_cycle 50 max_space 12 max_memory 2000 incore True
davidson 0 1 |r|= 4.11 e= [2.061283] max|de|= 2.06 lindep= 0.997
davidson 1 2 |r|= 0.991 e= [1.749281] max|de|= -0.312 lindep= 0.993
davidson 2 3 |r|= 2.89 e= [1.636928] max|de|= -0.112 lindep= 0.977
davidson 3 4 |r|= 1.2 e= [1.460154] max|de|= -0.177 lindep= 0.944
davidson 4 5 |r|= 0.786 e= [1.229078] max|de|= -0.231 lindep= 0.971
davidson 5 6 |r|= 0.707 e= [1.021425] max|de|= -0.208 lindep= 0.983
davidson 6 7 |r|= 0.294 e= [0.796616] max|de|= -0.225 lindep= 0.973
davidson 7 8 |r|= 0.201 e= [0.77611] max|de|= -0.0205 lindep= 0.882
davidson 8 9 |r|= 0.213 e= [0.773811] max|de|= -0.0023 lindep= 0.836
davidson 9 10 |r|= 0.816 e= [0.385896] max|de|= -0.388 lindep= 0.95
davidson 10 11 |r|= 0.485 e= [0.276048] max|de|= -0.11 lindep= 0.962
davidson 11 12 |r|= 0.174 e= [0.238401] max|de|= -0.0376 lindep= 0.844
davidson 12 1 |r|= 0.174 e= [0.238401] max|de|= 1.39e-16 lindep= 1
davidson 13 2 |r|= 0.14 e= [0.236465] max|de|= -0.00194 lindep= 1
davidson 14 3 |r|= 0.0768 e= [0.234487] max|de|= -0.00198 lindep= 0.863
davidson 15 4 |r|= 0.0476 e= [0.233472] max|de|= -0.00101 lindep= 0.861
davidson 16 5 |r|= 0.0174 e= [0.233168] max|de|= -0.000304 lindep= 0.937
root 0 converged |r|= 0.0077 e= 0.2331109827275325 max|de|= -5.68e-05
converged 17 6 |r|= 0.0077 e= [0.233111] max|de|= -5.68e-05
davidson 0 1 |r|= 3.86 e= [1.756599] max|de|= 1.76 lindep= 1
davidson 1 2 |r|= 3.2 e= [1.443192] max|de|= -0.313 lindep= 1
davidson 2 3 |r|= 0.546 e= [1.263953] max|de|= -0.179 lindep= 0.938
davidson 3 4 |r|= 0.748 e= [0.99755] max|de|= -0.266 lindep= 0.988
davidson 4 5 |r|= 0.462 e= [0.591341] max|de|= -0.406 lindep= 0.998
davidson 5 6 |r|= 0.718 e= [0.356288] max|de|= -0.235 lindep= 0.983
davidson 6 7 |r|= 0.541 e= [0.320654] max|de|= -0.0356 lindep= 0.909
davidson 7 8 |r|= 0.268 e= [0.269532] max|de|= -0.0511 lindep= 0.854
davidson 8 9 |r|= 0.828 e= [0.202634] max|de|= -0.0669 lindep= 0.866
davidson 9 10 |r|= 0.506 e= [0.038653] max|de|= -0.164 lindep= 0.787
davidson 10 11 |r|= 0.191 e= [-0.002978] max|de|= -0.0416 lindep= 0.93
davidson 11 12 |r|= 0.0785 e= [-0.008031] max|de|= -0.00505 lindep= 0.894
davidson 12 1 |r|= 0.0785 e= [-0.008031] max|de|= 1.72e-16 lindep= 1
davidson 13 2 |r|= 0.0314 e= [-0.008888] max|de|= -0.000858 lindep= 0.991
davidson 14 3 |r|= 0.0334 e= [-0.008959] max|de|= -7.09e-05 lindep= 0.981
davidson 15 4 |r|= 0.0214 e= [-0.009279] max|de|= -0.00032 lindep= 0.946
root 0 converged |r|= 0.00875 e= -0.009327804056609709 max|de|= -4.88e-05
converged 16 5 |r|= 0.00875 e= [-0.009328] max|de|= -4.88e-05
RHF/RKS wavefunction has an internal instability
******** <class 'pyscf.dft.rks.RKS'> ********
method = RKS-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-09
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/guess/tmp5hh8nxxj
max_memory 4000 MB (current use 515 MB)
XC functionals = pbe0
small_rho_cutoff = 1e-07
******** <class 'pyscf.dft.rks.RKS'> Newton solver flags ********
SCF tol = 1e-09
conv_tol_grad = None
max. SCF cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmp5hh8nxxj
max_cycle_inner = 12
max_stepsize = 0.05
ah_start_tol = 1e+09
ah_level_shift = 0
ah_conv_tol = 1e-12
ah_lindep = 1e-14
ah_start_cycle = 1
ah_max_cycle = 40
ah_grad_trust_region = 2.5
kf_interval = 4
kf_trust_region = 5
canonicalization = True
max_memory 4000 MB (current use 515 MB)
Set conv_tol_grad to 3.16228e-05
HOMO = -0.164021327351791 LUMO = -0.0551496530309046
Initial guess E= -2088.28388195708 |g|= 0.386714
macro= 0 E= -2088.31910461322 delta_E= -0.0352227 |g|= 0.0515715 3 KF 9 JK
macro= 1 E= -2088.32057307206 delta_E= -0.00146846 |g|= 0.00291167 3 KF 12 JK
macro= 2 E= -2088.32061481595 delta_E= -4.17439e-05 |g|= 0.00198772 1 KF 5 JK
macro= 3 E= -2088.32066033229 delta_E= -4.55163e-05 |g|= 0.000538677 3 KF 10 JK
macro= 4 E= -2088.32066035953 delta_E= -2.72389e-08 |g|= 0.000177335 1 KF 5 JK
macro= 5 E= -2088.32066065067 delta_E= -2.91145e-07 |g|= 2.93137e-05 2 KF 10 JK
macro= 6 E= -2088.32066065071 delta_E= -3.63798e-11 |g|= 1.104e-05 1 KF 3 JK
Canonicalize SCF orbitals
macro X = 7 E=-2088.32066065071 |g|= 1.104e-05 total 15 KF 62 JK
converged SCF energy = -2088.32066065071
**** checking RHF/RKS internal stability ...
nelec by numeric integration = 47.99999953489895
CPU time for vxc 1.72 sec, wall time 0.05 sec
tol 0.0001 toloose 0.01
max_cycle 50 max_space 12 max_memory 2000 incore True
davidson 0 1 |r|= 3.95 e= [1.706108] max|de|= 1.71 lindep= 1
davidson 1 2 |r|= 0.387 e= [1.510754] max|de|= -0.195 lindep= 0.997
davidson 2 3 |r|= 1.48 e= [1.29195] max|de|= -0.219 lindep= 0.997
Large |r| detected, restore to previous x0
davidson 3 1 |r|= 0.387 e= [1.510754] max|de|= 0.219 lindep= 0.999
davidson 4 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 5 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 6 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 7 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 8 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 9 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 10 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 11 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 12 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 13 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 14 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 15 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 16 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 17 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 18 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 19 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 20 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 21 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 22 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 23 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 24 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 25 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 26 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 27 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 28 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 29 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 30 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 31 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 32 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 33 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 34 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 35 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 36 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 37 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 38 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 39 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 40 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 41 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 42 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 43 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 44 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 45 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 46 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 47 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
davidson 48 2 |r|= 1.61 e= [1.380425] max|de|= -0.13 lindep= 0.999
Large |r| detected, restore to previous x0
davidson 49 1 |r|= 0.387 e= [1.510754] max|de|= 0.13 lindep= 0.999
RHF/RKS wavefunction is stable in the internal stability analysis
......@@ -6,7 +6,7 @@ from automr import guess
#mf2.verbose=9
#mf2.stability()
mol = gto.Mole(atom='''Cr 0.0 0.0 0.0; Cr 0.0 0.0 1.4''', basis='def2-tzvp').build()
mol = gto.Mole(atom='''Cr 0.0 0.0 0.0; Cr 0.0 0.0 1.6''', basis='def2-tzvp').build()
mf = dft.RKS(mol)
mf.xc = 'pbe0'
mf.kernel()
......
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