Commit f19d501b authored by hebrewsnabla's avatar hebrewsnabla
Browse files

allow uks in from_fch_simp

parent a6e3fdfa
......@@ -32,31 +32,11 @@ def gen(xyz, bas, charge, spin, conv='tight', level_shift=0, xc=None):
return mf
def from_fch_simp(fch, cycle=2):
def from_fch_simp(fch, cycle=None, xc=None):
mol = gaussian.load_mol_from_fch(fch)
mf = scf.UHF(mol)
#mf.init_guess = '1e'
#mf.init_guess_breaksym = True
mf.verbose = 4
mf.max_cycle = 1
mf.kernel()
# read MOs from .fch(k) file
nbf = mf.mo_coeff[0].shape[0]
nif = mf.mo_coeff[0].shape[1]
S = mol.intor_symmetric('int1e_ovlp')
Sdiag = S.diagonal()
alpha_coeff = fch2py(fch, nbf, nif, 'a')
beta_coeff = fch2py(fch, nbf, nif, 'b')
mf.mo_coeff = (alpha_coeff, beta_coeff)
# read done
dm = mf.make_rdm1()
mf.max_cycle = cycle
mf.kernel(dm)
return mf
return _from_fchk(mol, fch, cycle, xc)
def from_fchk(xyz, bas, fch, cycle=2):
def from_fchk(xyz, bas, fch, cycle=None, xc=None):
mol = gto.Mole()
mol.atom = xyz
#with open(xyz, 'r') as f:
......@@ -66,24 +46,35 @@ def from_fchk(xyz, bas, fch, cycle=2):
#mol.output = 'test.pylog'
mol.verbose = 4
mol.build()
mf = scf.UHF(mol)
return _from_fchk(mol, fch, cycle, xc)
def _from_fchk(mol, fch, cycle=None, xc=None):
if xc is None:
mf = scf.UHF(mol)
else:
mf = dft.UKS(mol)
mf.xc = xc
#mf.init_guess = '1e'
mf.init_guess_breaksym = True
#mf.init_guess_breaksym = True
mf.max_cycle = 1
mf.kernel()
# read MOs from .fch(k) file
nbf = mf.mo_coeff[0].shape[0]
nif = mf.mo_coeff[0].shape[1]
S = mol.intor_symmetric('int1e_ovlp')
Sdiag = S.diagonal()
#S = mol.intor_symmetric('int1e_ovlp')
#Sdiag = S.diagonal()
alpha_coeff = fch2py(fch, nbf, nif, 'a')
beta_coeff = fch2py(fch, nbf, nif, 'b')
mf.mo_coeff = (alpha_coeff, beta_coeff)
# read done
dm = mf.make_rdm1()
if cycle is None:
if xc is None:
cycle = 2
else:
cycle = 6
mf.max_cycle = cycle
mf.kernel(dm)
return mf
......
******** <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 = 1
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmpsnwtbtdc
max_memory 4000 MB (current use 79 MB)
number electrons alpha = 24 beta = 22
Set gradient conv threshold to 3.16228e-05
init E= -1885.12896781541
alpha nocc = 24 HOMO = -0.219273871966336 LUMO = -0.124656417500229
beta nocc = 22 HOMO = -0.290053830200603 LUMO = -0.219273871966337
WARN: system HOMO -0.219273871966336 >= system LUMO -0.219273871966337
cycle= 1 E= -1885.18280034994 delta_E= -0.0538 |g|= 0.539 |ddm|= 1.72
SCF not converged.
SCF energy = -1885.18280034994 after 1 cycles <S^2> = 2 2S+1 = 3
******** <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 = 0
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmpsnwtbtdc
max_memory 4000 MB (current use 323 MB)
number electrons alpha = 24 beta = 22
Set gradient conv threshold to 3.16228e-05
init E= -1885.4338242552
alpha nocc = 24 HOMO = -0.201688741494495 LUMO = 0.00918274731776214
beta nocc = 22 HOMO = -0.204766498206202 LUMO = 0.0348792534558872
SCF not converged.
SCF energy = -1885.4338242552 after 0 cycles <S^2> = 3.2480971 2S+1 = 3.7406401
******** <class 'pyscf.dft.uks.UKS'> ********
method = UKS-UHF
initial guess = minao
......@@ -65,8 +13,8 @@ SCF conv_tol_grad = None
SCF max_cycles = 1
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmpf8561qcf
max_memory 4000 MB (current use 323 MB)
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmp4z1wt166
max_memory 4000 MB (current use 77 MB)
number electrons alpha = 24 beta = 22
XC functionals = pbe0
small_rho_cutoff = 1e-07
......@@ -74,19 +22,19 @@ radial grids:
Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids
becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033
pruning grids: <function nwchem_prune at 0x2b7a6e5978c0>
pruning grids: <function nwchem_prune at 0x2ac862771830>
grids dens level: 3
symmetrized grids: False
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x2b7a6e597d40>
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x2ac862771cb0>
Set gradient conv threshold to 3.16228e-05
tot grids = 40848
init E= -1887.44372064919
alpha nocc = 24 HOMO = -0.344033083009764 LUMO = -0.302790089674861
alpha nocc = 24 HOMO = -0.344033083009758 LUMO = -0.302790089674863
WARN: beta nocc = 22 HOMO -0.36587433067613 >= LUMO -0.365873786380433
WARN: beta nocc = 22 HOMO -0.365874330676132 >= LUMO -0.365873786380431
WARN: system HOMO -0.344033083009762 >= system LUMO -0.365873786380433
WARN: system HOMO -0.344033083009763 >= system LUMO -0.365873786380431
cycle= 1 E= -1886.8525628699 delta_E= 0.591 |g|= 1.13 |ddm|= 1.98
SCF not converged.
......@@ -103,11 +51,11 @@ diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
SCF max_cycles = 6
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmpf8561qcf
max_memory 4000 MB (current use 476 MB)
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmp4z1wt166
max_memory 4000 MB (current use 406 MB)
number electrons alpha = 24 beta = 22
XC functionals = pbe0
small_rho_cutoff = 1e-07
......@@ -115,65 +63,67 @@ radial grids:
Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids
becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033
pruning grids: <function nwchem_prune at 0x2b7a6e5978c0>
pruning grids: <function nwchem_prune at 0x2ac862771830>
grids dens level: 3
symmetrized grids: False
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x2b7a6e597d40>
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x2ac862771cb0>
Set gradient conv threshold to 3.16228e-05
init E= -1887.41373861878
alpha nocc = 24 HOMO = -0.164765056755123 LUMO = -0.0629256712409099
beta nocc = 22 HOMO = -0.176478342276455 LUMO = -0.0652774696609817
alpha nocc = 24 HOMO = -0.164765056755122 LUMO = -0.0629256712409107
beta nocc = 22 HOMO = -0.176478342276456 LUMO = -0.0652774696609824
cycle= 1 E= -1887.41373865493 delta_E= -3.61e-08 |g|= 2.87e-05 |ddm|= 5.12e-05
alpha nocc = 24 HOMO = -0.164767196241502 LUMO = -0.0629268992174576
beta nocc = 22 HOMO = -0.176482455349075 LUMO = -0.0652842213481866
alpha nocc = 24 HOMO = -0.164767196241506 LUMO = -0.0629268992174582
beta nocc = 22 HOMO = -0.176482455349075 LUMO = -0.0652842213481911
cycle= 2 E= -1887.41373864801 delta_E= 6.92e-09 |g|= 0.000154 |ddm|= 7.71e-05
alpha nocc = 24 HOMO = -0.164770294901714 LUMO = -0.0629262345295443
beta nocc = 22 HOMO = -0.176480435742802 LUMO = -0.0652808260086944
alpha nocc = 24 HOMO = -0.164770294901717 LUMO = -0.0629262345295514
beta nocc = 22 HOMO = -0.176480435742803 LUMO = -0.065280826008693
cycle= 3 E= -1887.41373865519 delta_E= -7.18e-09 |g|= 2.03e-05 |ddm|= 7.13e-05
alpha nocc = 24 HOMO = -0.164767007283984 LUMO = -0.0629256043965583
beta nocc = 22 HOMO = -0.176479356395971 LUMO = -0.0652786165137835
cycle= 4 E= -1887.41373865534 delta_E= -1.47e-10 |g|= 4.04e-06 |ddm|= 1.5e-05
alpha nocc = 24 HOMO = -0.164768759947264 LUMO = -0.0629257803313931
beta nocc = 22 HOMO = -0.176480086979066 LUMO = -0.0652798097500336
Extra cycle E= -1887.41373865535 delta_E= -1.14e-11 |g|= 6.63e-06 |ddm|= 9.91e-06
alpha nocc = 24 HOMO = -0.164767007283981 LUMO = -0.0629256043965575
beta nocc = 22 HOMO = -0.176479356395974 LUMO = -0.0652786165137845
cycle= 4 E= -1887.41373865533 delta_E= -1.43e-10 |g|= 4.04e-06 |ddm|= 1.5e-05
alpha nocc = 24 HOMO = -0.164768759947286 LUMO = -0.0629257803314132
beta nocc = 22 HOMO = -0.176480086979092 LUMO = -0.0652798097500433
Extra cycle E= -1887.41373865535 delta_E= -1.18e-11 |g|= 6.63e-06 |ddm|= 9.91e-06
converged SCF energy = -1887.41373865535 <S^2> = 3.2480606 2S+1 = 3.7406206
**** checking UHF/UKS internal stability ...
nelec by numeric integration = [23.9999996 21.99999946]
CPU time for vxc 5.80 sec, wall time 0.12 sec
CPU time for vxc 2.61 sec, wall time 0.11 sec
tol 0.0001 toloose 0.01
max_cycle 50 max_space 12 max_memory 2000 incore True
davidson 0 1 |r|= 1.63 e= [0.67963781] max|de|= 0.68 lindep= 0.999
davidson 1 2 |r|= 1.58 e= [0.67224993] max|de|= -0.00739 lindep= 0.96
davidson 2 3 |r|= 0.371 e= [0.54648398] max|de|= -0.126 lindep= 1
davidson 3 4 |r|= 0.149 e= [0.3938655] max|de|= -0.153 lindep= 0.999
davidson 4 5 |r|= 0.259 e= [0.28950204] max|de|= -0.104 lindep= 0.999
davidson 5 6 |r|= 0.284 e= [0.19350325] max|de|= -0.096 lindep= 0.952
davidson 6 7 |r|= 0.178 e= [0.08722984] max|de|= -0.106 lindep= 0.983
davidson 7 8 |r|= 0.132 e= [0.06508296] max|de|= -0.0221 lindep= 0.998
davidson 8 9 |r|= 0.108 e= [0.0569863] max|de|= -0.0081 lindep= 0.852
davidson 9 10 |r|= 0.0568 e= [0.05186301] max|de|= -0.00512 lindep= 0.875
davidson 10 11 |r|= 0.029 e= [0.05056436] max|de|= -0.0013 lindep= 0.912
davidson 11 12 |r|= 0.023 e= [0.05022609] max|de|= -0.000338 lindep= 0.887
davidson 12 1 |r|= 0.023 e= [0.05022609] max|de|= -1.6e-16 lindep= 1
davidson 13 2 |r|= 0.0148 e= [0.05007077] max|de|= -0.000155 lindep= 0.977
davidson 14 3 |r|= 0.0202 e= [0.04998389] max|de|= -8.69e-05 lindep= 0.968
davidson 15 4 |r|= 0.0235 e= [0.049782] max|de|= -0.000202 lindep= 0.86
davidson 16 5 |r|= 0.0199 e= [0.04945899] max|de|= -0.000323 lindep= 0.832
davidson 17 6 |r|= 0.0227 e= [0.0491052] max|de|= -0.000354 lindep= 0.859
davidson 18 7 |r|= 0.207 e= [0.04126195] max|de|= -0.00784 lindep= 0.91
davidson 19 8 |r|= 0.135 e= [0.01988784] max|de|= -0.0214 lindep= 0.956
davidson 20 9 |r|= 0.0904 e= [0.00924737] max|de|= -0.0106 lindep= 0.856
davidson 21 10 |r|= 0.0431 e= [0.00557499] max|de|= -0.00367 lindep= 0.919
davidson 22 11 |r|= 0.0584 e= [0.00346907] max|de|= -0.00211 lindep= 0.85
davidson 23 12 |r|= 0.0417 e= [0.00117838] max|de|= -0.00229 lindep= 0.911
davidson 24 1 |r|= 0.0417 e= [0.00117838] max|de|= 8.48e-17 lindep= 1
davidson 25 2 |r|= 0.0248 e= [0.00033078] max|de|= -0.000848 lindep= 0.911
davidson 26 3 |r|= 0.0225 e= [-3.44574932e-05] max|de|= -0.000365 lindep= 0.959
davidson 27 4 |r|= 0.0175 e= [-0.00010967] max|de|= -7.52e-05 lindep= 0.962
davidson 28 5 |r|= 0.0169 e= [-0.00032182] max|de|= -0.000212 lindep= 0.739
davidson 29 6 |r|= 0.0119 e= [-0.00046252] max|de|= -0.000141 lindep= 0.855
root 0 converged |r|= 0.00901 e= -0.0005311071999140782 max|de|= -6.86e-05
converged 30 7 |r|= 0.00901 e= [-0.00053111] max|de|= -6.86e-05
davidson 0 1 |r|= 1.63 e= [0.6860359] max|de|= 0.686 lindep= 1
davidson 1 2 |r|= 1.56 e= [0.67134199] max|de|= -0.0147 lindep= 0.967
davidson 2 3 |r|= 0.317 e= [0.5295521] max|de|= -0.142 lindep= 1
davidson 3 4 |r|= 0.385 e= [0.44714777] max|de|= -0.0824 lindep= 0.996
davidson 4 5 |r|= 0.296 e= [0.31127199] max|de|= -0.136 lindep= 0.991
davidson 5 6 |r|= 0.273 e= [0.21312965] max|de|= -0.0981 lindep= 0.979
davidson 6 7 |r|= 0.193 e= [0.17376373] max|de|= -0.0394 lindep= 0.959
davidson 7 8 |r|= 0.225 e= [0.13961992] max|de|= -0.0341 lindep= 0.752
davidson 8 9 |r|= 0.112 e= [0.11583275] max|de|= -0.0238 lindep= 0.984
davidson 9 10 |r|= 0.0942 e= [0.10752985] max|de|= -0.0083 lindep= 0.783
davidson 10 11 |r|= 0.0685 e= [0.09969593] max|de|= -0.00783 lindep= 0.84
davidson 11 12 |r|= 0.145 e= [0.08604259] max|de|= -0.0137 lindep= 0.771
davidson 12 1 |r|= 0.145 e= [0.08604259] max|de|= -4.44e-16 lindep= 0.946
davidson 13 2 |r|= 0.076 e= [0.08047077] max|de|= -0.00557 lindep= 0.844
davidson 14 3 |r|= 0.0648 e= [0.07952853] max|de|= -0.000942 lindep= 0.885
davidson 15 4 |r|= 0.0789 e= [0.07645101] max|de|= -0.00308 lindep= 0.877
davidson 16 5 |r|= 0.0674 e= [0.072851] max|de|= -0.0036 lindep= 0.922
davidson 17 6 |r|= 0.133 e= [0.06645642] max|de|= -0.00639 lindep= 0.819
davidson 18 7 |r|= 0.136 e= [0.05076851] max|de|= -0.0157 lindep= 0.825
davidson 19 8 |r|= 0.132 e= [0.03192793] max|de|= -0.0188 lindep= 0.888
davidson 20 9 |r|= 0.0653 e= [0.02623989] max|de|= -0.00569 lindep= 0.852
davidson 21 10 |r|= 0.0646 e= [0.02300769] max|de|= -0.00323 lindep= 0.8
davidson 22 11 |r|= 0.0887 e= [0.01814304] max|de|= -0.00486 lindep= 0.734
davidson 23 12 |r|= 0.122 e= [0.00671202] max|de|= -0.0114 lindep= 0.803
davidson 24 1 |r|= 0.122 e= [0.00671202] max|de|= 1.65e-16 lindep= 0.999
davidson 25 2 |r|= 0.0466 e= [0.00333847] max|de|= -0.00337 lindep= 0.862
davidson 26 3 |r|= 0.0533 e= [0.00220135] max|de|= -0.00114 lindep= 0.975
davidson 27 4 |r|= 0.0385 e= [0.00139513] max|de|= -0.000806 lindep= 0.939
davidson 28 5 |r|= 0.0283 e= [0.00031407] max|de|= -0.00108 lindep= 0.872
davidson 29 6 |r|= 0.0264 e= [-7.94380204e-05] max|de|= -0.000394 lindep= 0.941
davidson 30 7 |r|= 0.0197 e= [-0.00036075] max|de|= -0.000281 lindep= 0.809
davidson 31 8 |r|= 0.0107 e= [-0.00050397] max|de|= -0.000143 lindep= 0.892
root 0 converged |r|= 0.00593 e= -0.0005495621023890903 max|de|= -4.56e-05
converged 32 9 |r|= 0.00593 e= [-0.00054956] max|de|= -4.56e-05
UHF/UKS wavefunction has an internal instability.
......@@ -189,11 +139,11 @@ diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
SCF max_cycles = 6
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmpf8561qcf
max_memory 4000 MB (current use 436 MB)
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmp4z1wt166
max_memory 4000 MB (current use 434 MB)
number electrons alpha = 24 beta = 22
XC functionals = pbe0
small_rho_cutoff = 1e-07
......@@ -201,17 +151,17 @@ radial grids:
Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids
becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033
pruning grids: <function nwchem_prune at 0x2b7a6e5978c0>
pruning grids: <function nwchem_prune at 0x2ac862771830>
grids dens level: 3
symmetrized grids: False
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x2b7a6e597d40>
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x2ac862771cb0>
******** <class 'pyscf.dft.uks.UKS'> Newton solver flags ********
SCF tol = 1e-09
conv_tol_grad = None
max. SCF cycles = 50
max. SCF cycles = 6
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmpf8561qcf
chkfile to save SCF result = /share/home/srwang/pyAutoMR/examples/guess/tmp4z1wt166
max_cycle_inner = 12
max_stepsize = 0.05
ah_start_tol = 1e+09
......@@ -224,44 +174,53 @@ ah_grad_trust_region = 2.5
kf_interval = 4
kf_trust_region = 5
canonicalization = True
max_memory 4000 MB (current use 436 MB)
max_memory 4000 MB (current use 434 MB)
Set conv_tol_grad to 3.16228e-05
alpha nocc = 24 HOMO = -0.162981966677363 LUMO = -0.0623151149721164
beta nocc = 22 HOMO = -0.174677768770378 LUMO = -0.0624350887467392
Initial guess E= -1887.40748377935 |g|= 0.136515
macro= 0 E= -1887.41298167071 delta_E= -0.00549789 |g|= 0.0216574 4 KF 23 JK
macro= 1 E= -1887.41359201438 delta_E= -0.000610344 |g|= 0.0162255 2 KF 7 JK
macro= 2 E= -1887.41374432665 delta_E= -0.000152312 |g|= 0.000357071 3 KF 17 JK
macro= 3 E= -1887.41373378949 delta_E= 1.05372e-05 |g|= 0.000576895 2 KF 8 JK
macro= 4 E= -1887.41375361485 delta_E= -1.98254e-05 |g|= 4.62112e-05 4 KF 19 JK
macro= 5 E= -1887.41375362103 delta_E= -6.18456e-09 |g|= 1.43083e-05 2 KF 13 JK
macro= 6 E= -1887.41375362103 delta_E= 2.27374e-13 |g|= 9.28958e-06 1 KF 2 JK
alpha nocc = 24 HOMO = -0.163352622985039 LUMO = -0.0623773071745222
beta nocc = 22 HOMO = -0.174860497639039 LUMO = -0.0627370938892758
Initial guess E= -1887.40728911804 |g|= 0.138198
macro= 0 E= -1887.41358108696 delta_E= -0.00629197 |g|= 0.0327981 4 KF 22 JK
macro= 1 E= -1887.41374928052 delta_E= -0.000168194 |g|= 0.00080571 5 KF 27 JK
macro= 2 E= -1887.41375162488 delta_E= -2.34435e-06 |g|= 0.000183588 2 KF 11 JK
macro= 3 E= -1887.41375317548 delta_E= -1.5506e-06 |g|= 0.000288595 2 KF 9 JK
macro= 4 E= -1887.41375362023 delta_E= -4.44749e-07 |g|= 0.000103321 2 KF 16 JK
macro= 5 E= -1887.41375362057 delta_E= -3.38332e-10 |g|= 1.10322e-05 1 KF 3 JK
Canonicalize SCF orbitals
macro X = 7 E=-1887.41375362103 |g|= 9.28958e-06 total 19 KF 97 JK
converged SCF energy = -1887.41375362103 <S^2> = 3.2480551 2S+1 = 3.7406177
macro X = 6 E=-1887.41375362057 |g|= 1.10322e-05 total 17 KF 95 JK
converged SCF energy = -1887.41375362057 <S^2> = 3.248058 2S+1 = 3.7406192
**** checking UHF/UKS internal stability ...
nelec by numeric integration = [23.99999962 22.00000003]
CPU time for vxc 5.55 sec, wall time 0.12 sec
CPU time for vxc 2.86 sec, wall time 0.12 sec
tol 0.0001 toloose 0.01
max_cycle 50 max_space 12 max_memory 2000 incore True
davidson 0 1 |r|= 1.59 e= [0.64283723] max|de|= 0.643 lindep= 0.949
davidson 1 2 |r|= 0.899 e= [0.56793811] max|de|= -0.0749 lindep= 0.989
davidson 2 3 |r|= 0.497 e= [0.47859572] max|de|= -0.0893 lindep= 0.998
davidson 3 4 |r|= 0.202 e= [0.31827736] max|de|= -0.16 lindep= 0.983
davidson 4 5 |r|= 0.547 e= [0.23265909] max|de|= -0.0856 lindep= 0.979
davidson 5 6 |r|= 0.221 e= [0.11797294] max|de|= -0.115 lindep= 0.986
davidson 6 7 |r|= 0.215 e= [0.06136919] max|de|= -0.0566 lindep= 0.949
davidson 7 8 |r|= 0.166 e= [0.03637223] max|de|= -0.025 lindep= 0.926
davidson 8 9 |r|= 0.108 e= [0.01517009] max|de|= -0.0212 lindep= 0.947
davidson 9 10 |r|= 0.0826 e= [0.00800181] max|de|= -0.00717 lindep= 0.931
davidson 10 11 |r|= 0.0453 e= [0.00368011] max|de|= -0.00432 lindep= 0.858
davidson 11 12 |r|= 0.0354 e= [0.00226771] max|de|= -0.00141 lindep= 0.766
davidson 12 1 |r|= 0.0354 e= [0.00226771] max|de|= -3.25e-16 lindep= 1
davidson 13 2 |r|= 0.0251 e= [0.00182173] max|de|= -0.000446 lindep= 0.951
davidson 14 3 |r|= 0.0274 e= [0.00169856] max|de|= -0.000123 lindep= 0.789
davidson 15 4 |r|= 0.0266 e= [0.00111998] max|de|= -0.000579 lindep= 0.895
davidson 16 5 |r|= 0.0165 e= [0.00076865] max|de|= -0.000351 lindep= 0.964
davidson 17 6 |r|= 0.0113 e= [0.00060008] max|de|= -0.000169 lindep= 0.941
root 0 converged |r|= 0.00624 e= 0.0005619139322795917 max|de|= -3.82e-05
converged 18 7 |r|= 0.00624 e= [0.00056191] max|de|= -3.82e-05
davidson 0 1 |r|= 1.59 e= [0.66092439] max|de|= 0.661 lindep= 0.977
davidson 1 2 |r|= 1.58 e= [0.6604949] max|de|= -0.000429 lindep= 0.426
davidson 2 3 |r|= 0.231 e= [0.51762994] max|de|= -0.143 lindep= 0.997
davidson 3 4 |r|= 0.294 e= [0.36781527] max|de|= -0.15 lindep= 0.995
davidson 4 5 |r|= 0.409 e= [0.28033929] max|de|= -0.0875 lindep= 0.97
davidson 5 6 |r|= 0.278 e= [0.17429739] max|de|= -0.106 lindep= 0.985
davidson 6 7 |r|= 0.175 e= [0.14070605] max|de|= -0.0336 lindep= 0.959
davidson 7 8 |r|= 0.199 e= [0.11080861] max|de|= -0.0299 lindep= 0.951
davidson 8 9 |r|= 0.116 e= [0.09096216] max|de|= -0.0198 lindep= 0.891
davidson 9 10 |r|= 0.151 e= [0.07875833] max|de|= -0.0122 lindep= 0.833
davidson 10 11 |r|= 0.134 e= [0.06204954] max|de|= -0.0167 lindep= 0.934
davidson 11 12 |r|= 0.0978 e= [0.04977756] max|de|= -0.0123 lindep= 0.842
davidson 12 1 |r|= 0.0978 e= [0.04977756] max|de|= 8.12e-16 lindep= 1
davidson 13 2 |r|= 0.0693 e= [0.04585166] max|de|= -0.00393 lindep= 0.952
davidson 14 3 |r|= 0.0827 e= [0.04459788] max|de|= -0.00125 lindep= 0.903
davidson 15 4 |r|= 0.0611 e= [0.04026283] max|de|= -0.00434 lindep= 0.963
davidson 16 5 |r|= 0.0793 e= [0.03471946] max|de|= -0.00554 lindep= 0.835
davidson 17 6 |r|= 0.0958 e= [0.02804167] max|de|= -0.00668 lindep= 0.915
davidson 18 7 |r|= 0.099 e= [0.02274444] max|de|= -0.0053 lindep= 0.925
davidson 19 8 |r|= 0.0963 e= [0.01731187] max|de|= -0.00543 lindep= 0.829
davidson 20 9 |r|= 0.0774 e= [0.01282061] max|de|= -0.00449 lindep= 0.741
davidson 21 10 |r|= 0.0807 e= [0.00753516] max|de|= -0.00529 lindep= 0.916
davidson 22 11 |r|= 0.0616 e= [0.00413906] max|de|= -0.0034 lindep= 0.738
davidson 23 12 |r|= 0.0529 e= [0.001756] max|de|= -0.00238 lindep= 0.752
davidson 24 1 |r|= 0.0529 e= [0.001756] max|de|= -2.9e-16 lindep= 1
davidson 25 2 |r|= 0.0217 e= [0.00102472] max|de|= -0.000731 lindep= 0.761
davidson 26 3 |r|= 0.0194 e= [0.00077309] max|de|= -0.000252 lindep= 0.994
davidson 27 4 |r|= 0.0158 e= [0.00072153] max|de|= -5.16e-05 lindep= 0.866
root 0 converged |r|= 0.00872 e= 0.0006246113646787521 max|de|= -9.69e-05
converged 28 5 |r|= 0.00872 e= [0.00062461] max|de|= -9.69e-05
UHF/UKS wavefunction is stable in the internal stability analysis
from pyscf import dft
from automr import guess
mf=guess.from_fch_simp("v2.fchk", cycle=0)
mf2 = dft.UKS(mf.mol)
mf2.xc='pbe0'
mf2.max_cycle=1
mf2.kernel()
mf2.mo_coeff = mf.mo_coeff
dm = mf2.make_rdm1()
mf2.max_cycle=50
mf2.kernel(dm)
mf=guess.from_fch_simp("v2.fchk", xc='pbe0')
#mf2.verbose=9
#mf2.stability()
guess.check_stab(mf2, newton=True)
mf2 = guess.check_stab(mf, newton=True)
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