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Convergence issues with LASSIS #87

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JangidBhavnesh opened this issue Apr 22, 2024 · 8 comments
Open

Convergence issues with LASSIS #87

JangidBhavnesh opened this issue Apr 22, 2024 · 8 comments
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convergence issues The code has no trouble identifying the right answer, but has trouble getting to it

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@JangidBhavnesh
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The branch lassis_ncharge_norb has solved all non-convergence cases of LASSIS. But now it is not-converging for the Cu2O2 system

I think the error is in the initial CI vector guess, and thus it is oscillating

Cycle 0: max grad = 1.303990e+00 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 1: max grad = 9.742448e-01 ; sigma = 6.188922e-02 ; 1/2 fragment CI solvers converged
Cycle 2: max grad = 9.792066e-01 ; sigma = 4.230953e-02 ; 1/2 fragment CI solvers converged
Cycle 3: max grad = 9.792031e-01 ; sigma = 4.545490e-04 ; 1/2 fragment CI solvers converged
Cycle 4: max grad = 9.792048e-01 ; sigma = 1.062201e-05 ; 1/2 fragment CI solvers converged
Cycle 5: max grad = 9.792054e-01 ; sigma = 1.975213e-07 ; 1/2 fragment CI solvers converged
Cycle 6: max grad = 9.792050e-01 ; sigma = 1.399439e-08 ; 1/2 fragment CI solvers converged
Cycle 7: max grad = 9.792051e-01 ; sigma = 1.501803e-08 ; 1/2 fragment CI solvers converged
Cycle 8: max grad = 9.792052e-01 ; sigma = 1.800345e-09 ; 1/2 fragment CI solvers converged
Cycle 9: max grad = 9.792055e-01 ; sigma = 2.839442e-09 ; 1/2 fragment CI solvers converged
Cycle 10: max grad = 9.792054e-01 ; sigma = 6.354458e-08 ; 1/2 fragment CI solvers converged
Cycle 11: max grad = 9.792054e-01 ; sigma = 3.990772e-08 ; 1/2 fragment CI solvers converged
Cycle 12: max grad = 9.792052e-01 ; sigma = 4.644789e-09 ; 1/2 fragment CI solvers converged
Cycle 13: max grad = 9.792058e-01 ; sigma = 1.801436e-08 ; 1/2 fragment CI solvers converged
Cycle 14: max grad = 9.792054e-01 ; sigma = 1.346507e-09 ; 1/2 fragment CI solvers converged
Cycle 15: max grad = 9.792051e-01 ; sigma = 3.278728e-10 ; 1/2 fragment CI solvers converged
Cycle 16: max grad = 9.792059e-01 ; sigma = 8.958523e-09 ; 1/2 fragment CI solvers converged
Cycle 17: max grad = 9.792051e-01 ; sigma = 5.277934e-08 ; 1/2 fragment CI solvers converged
Cycle 18: max grad = 9.792058e-01 ; sigma = 3.797504e-08 ; 1/2 fragment CI solvers converged
Cycle 19: max grad = 9.792054e-01 ; sigma = 1.282569e-08 ; 1/2 fragment CI solvers converged
Cycle 20: max grad = 9.792057e-01 ; sigma = 1.194849e-08 ; 1/2 fragment CI solvers converged
Cycle 21: max grad = 9.792059e-01 ; sigma = 2.576917e-08 ; 1/2 fragment CI solvers converged
Cycle 22: max grad = 9.792060e-01 ; sigma = 4.345384e-08 ; 1/2 fragment CI solvers converged
Cycle 23: max grad = 9.792058e-01 ; sigma = 3.733658e-08 ; 1/2 fragment CI solvers converged
Cycle 24: max grad = 9.792058e-01 ; sigma = 4.252797e-09 ; 1/2 fragment CI solvers converged
Cycle 25: max grad = 9.792060e-01 ; sigma = 5.333186e-08 ; 1/2 fragment CI solvers converged
Cycle 26: max grad = 9.792054e-01 ; sigma = 6.186610e-08 ; 1/2 fragment CI solvers converged
Cycle 27: max grad = 9.792056e-01 ; sigma = 5.591119e-09 ; 1/2 fragment CI solvers converged
Cycle 28: max grad = 9.792055e-01 ; sigma = 5.536913e-08 ; 1/2 fragment CI solvers converged
Cycle 29: max grad = 9.792055e-01 ; sigma = 2.399429e-08 ; 1/2 fragment CI solvers converged
Cycle 30: max grad = 9.792063e-01 ; sigma = 2.225988e-09 ; 1/2 fragment CI solvers converged
Cycle 31: max grad = 9.792060e-01 ; sigma = 2.205525e-09 ; 1/2 fragment CI solvers converged
Cycle 32: max grad = 9.792058e-01 ; sigma = 4.471667e-08 ; 1/2 fragment CI solvers converged
Cycle 33: max grad = 9.792057e-01 ; sigma = 6.477512e-08 ; 1/2 fragment CI solvers converged
Cycle 34: max grad = 9.792056e-01 ; sigma = 2.736670e-09 ; 1/2 fragment CI solvers converged
Cycle 35: max grad = 9.792053e-01 ; sigma = 4.129106e-10 ; 1/2 fragment CI solvers converged
Cycle 36: max grad = 9.792058e-01 ; sigma = 7.185008e-11 ; 1/2 fragment CI solvers converged
Cycle 37: max grad = 9.792060e-01 ; sigma = 2.335582e-08 ; 1/2 fragment CI solvers converged
Cycle 38: max grad = 9.792053e-01 ; sigma = 4.656385e-08 ; 1/2 fragment CI solvers converged
Cycle 39: max grad = 9.792061e-01 ; sigma = 7.513609e-08 ; 1/2 fragment CI solvers converged
Cycle 40: max grad = 9.792055e-01 ; sigma = 2.608431e-09 ; 1/2 fragment CI solvers converged
Cycle 41: max grad = 9.792060e-01 ; sigma = 1.083663e-09 ; 1/2 fragment CI solvers converged
Cycle 42: max grad = 9.792055e-01 ; sigma = 5.857692e-08 ; 1/2 fragment CI solvers converged
Cycle 43: max grad = 9.792057e-01 ; sigma = 9.714040e-08 ; 1/2 fragment CI solvers converged
Cycle 44: max grad = 9.792054e-01 ; sigma = 1.164703e-07 ; 1/2 fragment CI solvers converged
Cycle 45: max grad = 9.792055e-01 ; sigma = 4.130015e-09 ; 1/2 fragment CI solvers converged
Cycle 46: max grad = 9.792049e-01 ; sigma = 1.829358e-08 ; 1/2 fragment CI solvers converged
Cycle 47: max grad = 9.792057e-01 ; sigma = 1.263970e-08 ; 1/2 fragment CI solvers converged
Cycle 48: max grad = 9.792056e-01 ; sigma = 3.470041e-08 ; 1/2 fragment CI solvers converged
Cycle 49: max grad = 9.792060e-01 ; sigma = 6.678783e-08 ; 1/2 fragment CI solvers converged

Input

import numpy
from pyscf import gto
from pyscf import scf, lib
from pyscf import mcscf
from pyscf.tools import molden
from mrh.my_pyscf.fci import csf_solver
from mrh.my_pyscf.gto import ANO_RCC_VDZP

mol = gto.Mole()
mol.max_memory = 100000
mol.atom = 'bisoxo.xyz'
mol.basis = ANO_RCC_VDZP
mol.symmetry = False
mol.verbose = 4
mol.spin = 0
mol.charge = 2
mol.build()

mf = scf.ROHF(mol).x2c()
mf.max_cycle = 100
mf.conv_tol = 1e-12
mf.init_guess='chk'
mf.chkfile='bisoxo.chk'
mf.kernel()

from pyscf.mcscf import avas
ncas, nelecas, mo_coeff = avas.kernel(mf, ['Cu 3d', 'Cu 4d', 'O 2p', 'O 3p'], minao=mol.basis)

molden.from_mo(mol, 'bisoxo.molden', mo_coeff)

from mrh.my_pyscf.mcscf.lasscf_o0 import LASSCF
from mrh.my_pyscf.mcscf import lasscf_async as asyn
from mrh.my_pyscf import lassi
from mrh.my_pyscf.fci import csf_solver

las = asyn.LASSCF(mf, (10,12,10),((5,4),(5, 5), (4, 5)),spin_sub=(2,1,2))
'''
mo_list = [33,34,35,36,37,38,39,40,41,47] + [42,43,44,45,46,48] + [x for x in range(49, 65)]
mo_coeff = las.sort_mo (mo_list, mo_coeff)
mo0 = las.set_fragments_(([0],[2, 3], [1]), mo_coeff)
las = lassi.states.spin_shuffle(las)
las.weights = [1.0/las.nroots,]*las.nroots
las.max_cycle_macro = 200
las.kernel(mo0)

from mrh.my_pyscf.tools import molden
molden.from_lasscf(las, 'bisoxo.las.molden')
'''
from mrh.my_pyscf.mcscf.lasscf_o0 import LASSCF
las1 = LASSCF(mf, (10,12,10),((5,4),(5, 5), (4, 5)),spin_sub=(2,1,2))
mo_coeff = lib.chkfile.load (las.chkfile, 'las')['mo_coeff']
las1.lasci_(mo_coeff)

lsi = lassi.LASSIS(las1)
lsi.kernel()

XYZ

12

Cu 0.000000 1.400000 0.000000
Cu 0.000000 -1.400000 0.000000
O 0.000000 0.000000 1.150000
O 0.000000 0.000000 -1.150000
N 0.000000 3.400000 0.000000
N 0.000000 -3.400000 0.000000
H -0.939693 3.742020 0.000000
H 0.939693 -3.742020 0.000000
H 0.469846 3.742020 0.813798
H -0.469846 -3.742020 -0.813798
H 0.469846 3.742020 -0.813798
H -0.469846 -3.742020 0.813798
@MatthewRHermes MatthewRHermes added the convergence issues The code has no trouble identifying the right answer, but has trouble getting to it label Apr 22, 2024
@MatthewRHermes
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Is this occurring in the lasci_ step, or the lsi.kernel () step? In which rootspace/excitation?

@MatthewRHermes
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Please be aware that I am by no means guaranteed to merge lassis_ncharge_norb! I need more details on the difference in behavior between lassis_ncharge_norb and dev!

@JangidBhavnesh
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Contributor Author

Is this occurring in the lasci_ step, or the lsi.kernel () step? In which rootspace/excitation?

In the lsi.kernel()

Here is the output file

#INFO: **** input file is /project/lgagliardi/jangidbhavnesh/LASSIS_NIL/Cu2O2/bis/bisoxo.py ****
import numpy
from pyscf import gto
from pyscf import scf, lib
from pyscf import mcscf
from pyscf.tools import molden
from mrh.my_pyscf.fci import csf_solver
from mrh.my_pyscf.gto import ANO_RCC_VDZP

mol = gto.Mole()
mol.max_memory = 100000
mol.atom = 'bisoxo.xyz'
mol.basis = ANO_RCC_VDZP
mol.symmetry = False
mol.verbose = 4
mol.spin = 0
mol.charge = 2
mol.build()

mf = scf.ROHF(mol).x2c()
mf.max_cycle = 100
mf.conv_tol = 1e-12
mf.init_guess='chk'
mf.chkfile='bisoxo.chk'
mf.kernel()

from pyscf.mcscf import avas
ncas, nelecas, mo_coeff = avas.kernel(mf, ['Cu 3d', 'Cu 4d', 'O 2p', 'O 3p'], minao=mol.basis)

molden.from_mo(mol, 'bisoxo.molden', mo_coeff)

from mrh.my_pyscf.mcscf.lasscf_o0 import LASSCF
from mrh.my_pyscf.mcscf import lasscf_async as asyn
from mrh.my_pyscf import lassi
from mrh.my_pyscf.fci import csf_solver

las = asyn.LASSCF(mf, (10,12,10),((5,4),(5, 5), (4, 5)),spin_sub=(2,1,2))
'''
mo_list = [33,34,35,36,37,38,39,40,41,47] + [42,43,44,45,46,48] + [x for x in range(49, 65)]
mo_coeff = las.sort_mo (mo_list, mo_coeff)
mo0 = las.set_fragments_(([0],[2, 3], [1]), mo_coeff)
las = lassi.states.spin_shuffle(las)
las.weights = [1.0/las.nroots,]*las.nroots
las.max_cycle_macro = 200
las.kernel(mo0)

from mrh.my_pyscf.tools import molden
molden.from_lasscf(las, 'bisoxo.las.molden')
'''
from mrh.my_pyscf.mcscf.lasscf_o0 import LASSCF
las1 = LASSCF(mf, (10,12,10),((5,4),(5, 5), (4, 5)),spin_sub=(2,1,2))
mo_coeff = lib.chkfile.load (las.chkfile, 'las')['mo_coeff']
las1.lasci_(mo_coeff)

lsi = lassi.LASSIS(las1)
lsi.kernel()

from mrh.my_pyscf import mcpdft
mc = mcpdft.LASSIS(lsi, 'tPBE', (10,12,10),((5,4),(5, 5), (4, 5)),spin_sub=(2,1,2))
mc.run()

#INFO: ******************** input file end ********************

System: uname_result(system='Linux', node='midway3-0552.rcc.local', release='4.18.0-305.3.1.el8.x86_64', version='#1 SMP Tue Jun 1 16:14:33 UTC 2021', machine='x86_64') Threads 24
Python 3.11.5 (main, Sep 11 2023, 13:54:46) [GCC 11.2.0]
numpy 1.25.2 scipy 1.11.3
Date: Sun Apr 21 19:42:05 2024
PySCF version 2.4.0
PySCF path /home/jangidbhavnesh/bin/pyscf
GIT HEAD (branch master) 37be0016dab2e546110b2739aada5a50c5256dd3

[ENV] PYSCF_EXT_PATH /home/jangidbhavnesh/bin/pyscf:/home/jangidbhavnesh/bin/pyscf-forge:/home/jangidbhavnesh/bin:/home/jangidbhavnesh/bin/pyscf:/home/jangidbhavnesh/bin/pyscf-forge:/home/jangidbhavnesh/bin:/project/lgagliardi/jangidbhavnesh/Apps/anaconda3/envs/block2env/lib/python3.11/site-packages/pyscf-forge:/project/lgagliardi/jangidbhavnesh/Apps/anaconda3/envs/block2env/lib/python3.11/site-packages/mrh:/project/lgagliardi/jangidbhavnesh/Apps/anaconda3/envs/block2env/lib/python3.11/site-packages/dmrgscf:
[CONFIG] conf_file None
[INPUT] verbose = 4
[INPUT] num. atoms = 12
[INPUT] num. electrons = 92
[INPUT] charge = 2
[INPUT] spin (= nelec alpha-beta = 2S) = 0
[INPUT] symmetry False subgroup None
[INPUT] Mole.unit = angstrom
[INPUT] Symbol X Y Z unit X Y Z unit Magmom
[INPUT] 1 Cu 0.000000000000 1.400000000000 0.000000000000 AA 0.000000000000 2.645616574391 0.000000000000 Bohr 0.0
[INPUT] 2 Cu 0.000000000000 -1.400000000000 0.000000000000 AA 0.000000000000 -2.645616574391 0.000000000000 Bohr 0.0
[INPUT] 3 O 0.000000000000 0.000000000000 1.150000000000 AA 0.000000000000 0.000000000000 2.173185043250 Bohr 0.0
[INPUT] 4 O 0.000000000000 0.000000000000 -1.150000000000 AA 0.000000000000 0.000000000000 -2.173185043250 Bohr 0.0
[INPUT] 5 N 0.000000000000 3.400000000000 0.000000000000 AA 0.000000000000 6.425068823521 0.000000000000 Bohr 0.0
[INPUT] 6 N 0.000000000000 -3.400000000000 0.000000000000 AA 0.000000000000 -6.425068823521 0.000000000000 Bohr 0.0
[INPUT] 7 H -0.939693000000 3.742020000000 0.000000000000 AA -1.775762411171 7.071392952645 0.000000000000 Bohr 0.0
[INPUT] 8 H 0.939693000000 -3.742020000000 0.000000000000 AA 1.775762411171 -7.071392952645 0.000000000000 Bohr 0.0
[INPUT] 9 H 0.469846000000 3.742020000000 0.813798000000 AA 0.887880260722 7.071392952645 1.537855340719 Bohr 0.0
[INPUT] 10 H -0.469846000000 -3.742020000000 -0.813798000000 AA -0.887880260722 -7.071392952645 -1.537855340719 Bohr 0.0
[INPUT] 11 H 0.469846000000 3.742020000000 -0.813798000000 AA 0.887880260722 7.071392952645 -1.537855340719 Bohr 0.0
[INPUT] 12 H -0.469846000000 -3.742020000000 0.813798000000 AA -0.887880260722 -7.071392952645 1.537855340719 Bohr 0.0

nuclear repulsion = 728.388422725618
number of shells = 32
number of NR pGTOs = 680
number of NR cGTOs = 154
basis = {'H': 'ano@2s1p', 'He': 'ano@2s1p', 'Li': 'ano@3s2p1d', 'Be': 'ano@3s2p1d', 'B': 'ano@3s2p1d', 'C': 'ano@3s2p1d', 'N': 'ano@3s2p1d', 'O': 'ano@3s2p1d', 'F': 'ano@3s2p1d', 'Ne': 'ano@3s2p1d', 'Na': 'ano@4s3p1d', 'Mg': 'ano@4s3p1d', 'Al': 'ano@4s3p1d', 'Si': 'ano@4s3p1d', 'P': 'ano@4s3p1d', 'S': 'ano@4s3p1d', 'Cl': 'ano@4s3p1d', 'Ar': 'ano@4s3p1d', 'K': 'ano@5s4p1d', 'Ca': 'ano@5s4p1d', 'Sc': 'ano@5s4p2d1f', 'Ti': 'ano@5s4p2d1f', 'V': 'ano@5s4p2d1f', 'Cr': 'ano@5s4p2d1f', 'Mn': 'ano@5s4p2d1f', 'Fe': 'ano@5s4p2d1f', 'Co': 'ano@5s4p2d1f', 'Ni': 'ano@5s4p2d1f', 'Cu': 'ano@5s4p2d1f', 'Zn': 'ano@5s4p2d1f', 'Ga': 'ano@5s4p2d', 'Ge': 'ano@5s4p2d', 'As': 'ano@5s4p2d', 'Se': 'ano@5s4p2d', 'Br': 'ano@5s4p2d', 'Kr': 'ano@5s4p2d', 'Rb': 'ano@6s5p2d', 'Sr': 'ano@6s5p2d', 'Y': 'ano@6s5p3d1f', 'Zr': 'ano@6s5p3d1f', 'Nb': 'ano@6s5p3d1f', 'Mo': 'ano@6s5p3d1f', 'Tc': 'ano@6s5p3d1f', 'Ru': 'ano@6s5p3d1f', 'Rh': 'ano@6s5p3d1f', 'Pd': 'ano@6s5p3d1f', 'Ag': 'ano@6s5p3d1f', 'Cd': 'ano@6s5p3d1f', 'In': 'ano@6s5p3d1f', 'Sn': 'ano@6s5p3d1f', 'Sb': 'ano@6s5p3d1f', 'Te': 'ano@6s5p3d1f', 'I': 'ano@6s5p3d1f', 'Xe': 'ano@6s5p3d1f', 'Cs': 'ano@7s6p3d1f', 'Ba': 'ano@7s6p3d1f', 'La': 'ano@7s6p4d2f1g', 'Ce': 'ano@7s6p4d2f1g', 'Pr': 'ano@7s6p4d2f1g', 'Nd': 'ano@7s6p4d2f1g', 'Pm': 'ano@7s6p4d2f1g', 'Sm': 'ano@7s6p4d2f1g', 'Eu': 'ano@7s6p4d2f1g', 'Gd': 'ano@7s6p4d2f1g', 'Tb': 'ano@7s6p4d2f1g', 'Dy': 'ano@7s6p4d2f1g', 'Ho': 'ano@7s6p4d2f1g', 'Er': 'ano@7s6p4d2f1g', 'Tm': 'ano@7s6p4d2f1g', 'Yb': 'ano@7s6p4d2f1g', 'Lu': 'ano@7s6p4d2f1g', 'Hf': 'ano@7s6p4d2f1g', 'Ta': 'ano@7s6p4d2f1g', 'W': 'ano@7s6p4d2f1g', 'Re': 'ano@7s6p4d2f1g', 'Os': 'ano@7s6p4d2f1g', 'Ir': 'ano@7s6p4d2f', 'Pt': 'ano@7s6p4d2f', 'Au': 'ano@7s6p4d2f', 'Hg': 'ano@7s6p4d2f', 'Tl': 'ano@7s6p4d2f1g', 'Pb': 'ano@7s6p4d2f1g', 'Bi': 'ano@7s6p4d2f1g', 'Po': 'ano@7s6p4d2f1g', 'At': 'ano@7s6p4d2f1g', 'Rn': 'ano@7s6p4d2f1g'}
ecp = {}
CPU time: 1.30

******** <class 'pyscf.x2c.sfx2c1e.sfX2C1eROHF'> ********
method = sfX2C1eROHF
initial guess = chk
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-12
SCF conv_tol_grad = None
SCF max_cycles = 100
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = bisoxo.chk
max_memory 100000 MB (current use 91 MB)
num. doubly occ = 46 num. singly occ = 0

******** <class 'pyscf.x2c.sfx2c1e.SpinFreeX2CHelper'> ********
approx = 1e
xuncontract = 1
Set gradient conv threshold to 1e-06
init E= -3567.84483045688
HOMO = -0.857473117869286 LUMO = -0.448346446573186
cycle= 1 E= -3567.84483045688 delta_E= -1.82e-12 |g|= 4.87e-09 |ddm|= 1.07e-08
HOMO = -0.857473117872387 LUMO = -0.448346446585726
cycle= 2 E= -3567.84483045688 delta_E= 0 |g|= 4.38e-09 |ddm|= 9.33e-09
HOMO = -0.857473117881249 LUMO = -0.448346446619774
Extra cycle E= -3567.84483045688 delta_E= -1.82e-12 |g|= 4.01e-09 |ddm|= 8.19e-09
converged SCF energy = -3567.84483045688

******** AVAS flags ********
aolabels = ['Cu 3d', 'Cu 4d', 'O 2p', 'O 3p']
ncore = 0
minao = {'H': 'ano@2s1p', 'He': 'ano@2s1p', 'Li': 'ano@3s2p1d', 'Be': 'ano@3s2p1d', 'B': 'ano@3s2p1d', 'C': 'ano@3s2p1d', 'N': 'ano@3s2p1d', 'O': 'ano@3s2p1d', 'F': 'ano@3s2p1d', 'Ne': 'ano@3s2p1d', 'Na': 'ano@4s3p1d', 'Mg': 'ano@4s3p1d', 'Al': 'ano@4s3p1d', 'Si': 'ano@4s3p1d', 'P': 'ano@4s3p1d', 'S': 'ano@4s3p1d', 'Cl': 'ano@4s3p1d', 'Ar': 'ano@4s3p1d', 'K': 'ano@5s4p1d', 'Ca': 'ano@5s4p1d', 'Sc': 'ano@5s4p2d1f', 'Ti': 'ano@5s4p2d1f', 'V': 'ano@5s4p2d1f', 'Cr': 'ano@5s4p2d1f', 'Mn': 'ano@5s4p2d1f', 'Fe': 'ano@5s4p2d1f', 'Co': 'ano@5s4p2d1f', 'Ni': 'ano@5s4p2d1f', 'Cu': 'ano@5s4p2d1f', 'Zn': 'ano@5s4p2d1f', 'Ga': 'ano@5s4p2d', 'Ge': 'ano@5s4p2d', 'As': 'ano@5s4p2d', 'Se': 'ano@5s4p2d', 'Br': 'ano@5s4p2d', 'Kr': 'ano@5s4p2d', 'Rb': 'ano@6s5p2d', 'Sr': 'ano@6s5p2d', 'Y': 'ano@6s5p3d1f', 'Zr': 'ano@6s5p3d1f', 'Nb': 'ano@6s5p3d1f', 'Mo': 'ano@6s5p3d1f', 'Tc': 'ano@6s5p3d1f', 'Ru': 'ano@6s5p3d1f', 'Rh': 'ano@6s5p3d1f', 'Pd': 'ano@6s5p3d1f', 'Ag': 'ano@6s5p3d1f', 'Cd': 'ano@6s5p3d1f', 'In': 'ano@6s5p3d1f', 'Sn': 'ano@6s5p3d1f', 'Sb': 'ano@6s5p3d1f', 'Te': 'ano@6s5p3d1f', 'I': 'ano@6s5p3d1f', 'Xe': 'ano@6s5p3d1f', 'Cs': 'ano@7s6p3d1f', 'Ba': 'ano@7s6p3d1f', 'La': 'ano@7s6p4d2f1g', 'Ce': 'ano@7s6p4d2f1g', 'Pr': 'ano@7s6p4d2f1g', 'Nd': 'ano@7s6p4d2f1g', 'Pm': 'ano@7s6p4d2f1g', 'Sm': 'ano@7s6p4d2f1g', 'Eu': 'ano@7s6p4d2f1g', 'Gd': 'ano@7s6p4d2f1g', 'Tb': 'ano@7s6p4d2f1g', 'Dy': 'ano@7s6p4d2f1g', 'Ho': 'ano@7s6p4d2f1g', 'Er': 'ano@7s6p4d2f1g', 'Tm': 'ano@7s6p4d2f1g', 'Yb': 'ano@7s6p4d2f1g', 'Lu': 'ano@7s6p4d2f1g', 'Hf': 'ano@7s6p4d2f1g', 'Ta': 'ano@7s6p4d2f1g', 'W': 'ano@7s6p4d2f1g', 'Re': 'ano@7s6p4d2f1g', 'Os': 'ano@7s6p4d2f1g', 'Ir': 'ano@7s6p4d2f', 'Pt': 'ano@7s6p4d2f', 'Au': 'ano@7s6p4d2f', 'Hg': 'ano@7s6p4d2f', 'Tl': 'ano@7s6p4d2f1g', 'Pb': 'ano@7s6p4d2f1g', 'Bi': 'ano@7s6p4d2f1g', 'Po': 'ano@7s6p4d2f1g', 'At': 'ano@7s6p4d2f1g', 'Rn': 'ano@7s6p4d2f1g'}
threshold = 0.2
with_iao = False
openshell_option = 2
canonicalize = True

** AVAS **
Total number of HF MOs is equal to 154
Number of occupied HF MOs is equal to 46
reference AO indices for {'H': 'ano@2s1p', 'He': 'ano@2s1p', 'Li': 'ano@3s2p1d', 'Be': 'ano@3s2p1d', 'B': 'ano@3s2p1d', 'C': 'ano@3s2p1d', 'N': 'ano@3s2p1d', 'O': 'ano@3s2p1d', 'F': 'ano@3s2p1d', 'Ne': 'ano@3s2p1d', 'Na': 'ano@4s3p1d', 'Mg': 'ano@4s3p1d', 'Al': 'ano@4s3p1d', 'Si': 'ano@4s3p1d', 'P': 'ano@4s3p1d', 'S': 'ano@4s3p1d', 'Cl': 'ano@4s3p1d', 'Ar': 'ano@4s3p1d', 'K': 'ano@5s4p1d', 'Ca': 'ano@5s4p1d', 'Sc': 'ano@5s4p2d1f', 'Ti': 'ano@5s4p2d1f', 'V': 'ano@5s4p2d1f', 'Cr': 'ano@5s4p2d1f', 'Mn': 'ano@5s4p2d1f', 'Fe': 'ano@5s4p2d1f', 'Co': 'ano@5s4p2d1f', 'Ni': 'ano@5s4p2d1f', 'Cu': 'ano@5s4p2d1f', 'Zn': 'ano@5s4p2d1f', 'Ga': 'ano@5s4p2d', 'Ge': 'ano@5s4p2d', 'As': 'ano@5s4p2d', 'Se': 'ano@5s4p2d', 'Br': 'ano@5s4p2d', 'Kr': 'ano@5s4p2d', 'Rb': 'ano@6s5p2d', 'Sr': 'ano@6s5p2d', 'Y': 'ano@6s5p3d1f', 'Zr': 'ano@6s5p3d1f', 'Nb': 'ano@6s5p3d1f', 'Mo': 'ano@6s5p3d1f', 'Tc': 'ano@6s5p3d1f', 'Ru': 'ano@6s5p3d1f', 'Rh': 'ano@6s5p3d1f', 'Pd': 'ano@6s5p3d1f', 'Ag': 'ano@6s5p3d1f', 'Cd': 'ano@6s5p3d1f', 'In': 'ano@6s5p3d1f', 'Sn': 'ano@6s5p3d1f', 'Sb': 'ano@6s5p3d1f', 'Te': 'ano@6s5p3d1f', 'I': 'ano@6s5p3d1f', 'Xe': 'ano@6s5p3d1f', 'Cs': 'ano@7s6p3d1f', 'Ba': 'ano@7s6p3d1f', 'La': 'ano@7s6p4d2f1g', 'Ce': 'ano@7s6p4d2f1g', 'Pr': 'ano@7s6p4d2f1g', 'Nd': 'ano@7s6p4d2f1g', 'Pm': 'ano@7s6p4d2f1g', 'Sm': 'ano@7s6p4d2f1g', 'Eu': 'ano@7s6p4d2f1g', 'Gd': 'ano@7s6p4d2f1g', 'Tb': 'ano@7s6p4d2f1g', 'Dy': 'ano@7s6p4d2f1g', 'Ho': 'ano@7s6p4d2f1g', 'Er': 'ano@7s6p4d2f1g', 'Tm': 'ano@7s6p4d2f1g', 'Yb': 'ano@7s6p4d2f1g', 'Lu': 'ano@7s6p4d2f1g', 'Hf': 'ano@7s6p4d2f1g', 'Ta': 'ano@7s6p4d2f1g', 'W': 'ano@7s6p4d2f1g', 'Re': 'ano@7s6p4d2f1g', 'Os': 'ano@7s6p4d2f1g', 'Ir': 'ano@7s6p4d2f', 'Pt': 'ano@7s6p4d2f', 'Au': 'ano@7s6p4d2f', 'Hg': 'ano@7s6p4d2f', 'Tl': 'ano@7s6p4d2f1g', 'Pb': 'ano@7s6p4d2f1g', 'Bi': 'ano@7s6p4d2f1g', 'Po': 'ano@7s6p4d2f1g', 'At': 'ano@7s6p4d2f1g', 'Rn': 'ano@7s6p4d2f1g'} ['Cu 3d', 'Cu 4d', 'O 2p', 'O 3p']:
[17 18 19 20 21 22 23 24 25 26 51 52 53 54 55 56 57 58 59 60 71 72 73 74
75 76 85 86 87 88 89 90]
Option 2: threshold 0.2
Active from occupied = 17 , eig [0.20851827 0.26875069 0.34763993 0.98275896 0.98652626 0.99484828
0.99654616 0.99805159 0.99828828 0.9984933 0.99946974 0.99965829
0.99970751 0.9998301 0.99984354 0.99998239 0.99999062]
Inactive from occupied = 29
Active from unoccupied = 18 , eig [0.65236007 0.73124931 0.79148173 0.93447396 0.93568054 0.96443761
0.96736658 0.97048141 0.98573425 0.98630682 0.98873726 0.99518857
0.9989629 0.9999375 0.99999851 0.99999962 1. 1. ]
Inactive from unoccupied = 90
Dimensions of active 35

of alpha electrons 17

of beta electrons 17

Entering product-state fixed-point CI iteration
Cycle 0: max grad = 2.553669e-01 ; sigma = 0.000000e+00 ; 0/3 fragment CI solvers converged
Cycle 1: max grad = 1.091617e-02 ; sigma = 1.731804e-01 ; 3/3 fragment CI solvers converged
Cycle 2: max grad = 2.003926e-04 ; sigma = 2.624956e-04 ; 3/3 fragment CI solvers converged
Cycle 3: max grad = 5.891091e-06 ; sigma = 7.439641e-08 ; 3/3 fragment CI solvers converged
Cycle 4: max grad = 1.110127e-06 ; sigma = 5.846346e-11 ; 3/3 fragment CI solvers converged
Product_state fixed-point CI iteration converged after 4 cycles
LASCI energy = -3568.56798307239
Built 1 spin(local Sz)-shuffled LAS states from 1 reference LAS states
LASSIS reference spaces: 0-1
Reference space 0:
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 2 A 1
1 5a+5b,12o 1 A 1
2 4a+5b,10o 2 A 1
Reference space 1:
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+5b,10o 2 A 1
1 5a+5b,12o 1 A 1
2 5a+4b,10o 2 A 1
LASSIS fragment 0 spin up (9e,10o;2S+1=4)
LASSIS fragment 1 spin up (10e,12o;2S+1=3)
LASSIS fragment 2 spin up (9e,10o;2S+1=4)
Built 36 singly-excited LAS states from 2 reference LAS states
LASSIS electron hop spaces: 2-37
Electron hop space 2:
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+4b,10o 1 A 10
1 6a+5b,12o 2 A 10
2 4a+5b,10o 2 A 1
is connected to reference spaces:
0 by 0(d) --a--> 1(u) (10 lroots)
as well as spin-excited spaces:
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 2 A 1
1 5a+5b,12o 3 A 5
2 4a+5b,10o 2 A 1
by 0(d) --a--> 1(d) (10 lroots)
Entering product-state fixed-point CI iteration
Cycle 0: max grad = 1.303990e+00 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 1: max grad = 9.742448e-01 ; sigma = 6.188922e-02 ; 1/2 fragment CI solvers converged
Cycle 2: max grad = 9.792066e-01 ; sigma = 4.230953e-02 ; 1/2 fragment CI solvers converged
Cycle 3: max grad = 9.792031e-01 ; sigma = 4.545490e-04 ; 1/2 fragment CI solvers converged
Cycle 4: max grad = 9.792048e-01 ; sigma = 1.062201e-05 ; 1/2 fragment CI solvers converged
Cycle 5: max grad = 9.792054e-01 ; sigma = 1.975213e-07 ; 1/2 fragment CI solvers converged
Cycle 6: max grad = 9.792050e-01 ; sigma = 1.399439e-08 ; 1/2 fragment CI solvers converged
Cycle 7: max grad = 9.792051e-01 ; sigma = 1.501803e-08 ; 1/2 fragment CI solvers converged
Cycle 8: max grad = 9.792052e-01 ; sigma = 1.800345e-09 ; 1/2 fragment CI solvers converged
Cycle 9: max grad = 9.792055e-01 ; sigma = 2.839442e-09 ; 1/2 fragment CI solvers converged
Cycle 10: max grad = 9.792054e-01 ; sigma = 6.354458e-08 ; 1/2 fragment CI solvers converged
Cycle 11: max grad = 9.792054e-01 ; sigma = 3.990772e-08 ; 1/2 fragment CI solvers converged
Cycle 12: max grad = 9.792052e-01 ; sigma = 4.644789e-09 ; 1/2 fragment CI solvers converged
Cycle 13: max grad = 9.792058e-01 ; sigma = 1.801436e-08 ; 1/2 fragment CI solvers converged
Cycle 14: max grad = 9.792054e-01 ; sigma = 1.346507e-09 ; 1/2 fragment CI solvers converged
Cycle 15: max grad = 9.792051e-01 ; sigma = 3.278728e-10 ; 1/2 fragment CI solvers converged
Cycle 16: max grad = 9.792059e-01 ; sigma = 8.958523e-09 ; 1/2 fragment CI solvers converged
Cycle 17: max grad = 9.792051e-01 ; sigma = 5.277934e-08 ; 1/2 fragment CI solvers converged
Cycle 18: max grad = 9.792058e-01 ; sigma = 3.797504e-08 ; 1/2 fragment CI solvers converged
Cycle 19: max grad = 9.792054e-01 ; sigma = 1.282569e-08 ; 1/2 fragment CI solvers converged
Cycle 20: max grad = 9.792057e-01 ; sigma = 1.194849e-08 ; 1/2 fragment CI solvers converged
Cycle 21: max grad = 9.792059e-01 ; sigma = 2.576917e-08 ; 1/2 fragment CI solvers converged
Cycle 22: max grad = 9.792060e-01 ; sigma = 4.345384e-08 ; 1/2 fragment CI solvers converged
Cycle 23: max grad = 9.792058e-01 ; sigma = 3.733658e-08 ; 1/2 fragment CI solvers converged
Cycle 24: max grad = 9.792058e-01 ; sigma = 4.252797e-09 ; 1/2 fragment CI solvers converged
Cycle 25: max grad = 9.792060e-01 ; sigma = 5.333186e-08 ; 1/2 fragment CI solvers converged
Cycle 26: max grad = 9.792054e-01 ; sigma = 6.186610e-08 ; 1/2 fragment CI solvers converged
Cycle 27: max grad = 9.792056e-01 ; sigma = 5.591119e-09 ; 1/2 fragment CI solvers converged
Cycle 28: max grad = 9.792055e-01 ; sigma = 5.536913e-08 ; 1/2 fragment CI solvers converged
Cycle 29: max grad = 9.792055e-01 ; sigma = 2.399429e-08 ; 1/2 fragment CI solvers converged
Cycle 30: max grad = 9.792063e-01 ; sigma = 2.225988e-09 ; 1/2 fragment CI solvers converged
Cycle 31: max grad = 9.792060e-01 ; sigma = 2.205525e-09 ; 1/2 fragment CI solvers converged
Cycle 32: max grad = 9.792058e-01 ; sigma = 4.471667e-08 ; 1/2 fragment CI solvers converged
Cycle 33: max grad = 9.792057e-01 ; sigma = 6.477512e-08 ; 1/2 fragment CI solvers converged
Cycle 34: max grad = 9.792056e-01 ; sigma = 2.736670e-09 ; 1/2 fragment CI solvers converged
Cycle 35: max grad = 9.792053e-01 ; sigma = 4.129106e-10 ; 1/2 fragment CI solvers converged
Cycle 36: max grad = 9.792058e-01 ; sigma = 7.185008e-11 ; 1/2 fragment CI solvers converged
Cycle 37: max grad = 9.792060e-01 ; sigma = 2.335582e-08 ; 1/2 fragment CI solvers converged
Cycle 38: max grad = 9.792053e-01 ; sigma = 4.656385e-08 ; 1/2 fragment CI solvers converged
Cycle 39: max grad = 9.792061e-01 ; sigma = 7.513609e-08 ; 1/2 fragment CI solvers converged
Cycle 40: max grad = 9.792055e-01 ; sigma = 2.608431e-09 ; 1/2 fragment CI solvers converged
Cycle 41: max grad = 9.792060e-01 ; sigma = 1.083663e-09 ; 1/2 fragment CI solvers converged
Cycle 42: max grad = 9.792055e-01 ; sigma = 5.857692e-08 ; 1/2 fragment CI solvers converged
Cycle 43: max grad = 9.792057e-01 ; sigma = 9.714040e-08 ; 1/2 fragment CI solvers converged
Cycle 44: max grad = 9.792054e-01 ; sigma = 1.164703e-07 ; 1/2 fragment CI solvers converged
Cycle 45: max grad = 9.792055e-01 ; sigma = 4.130015e-09 ; 1/2 fragment CI solvers converged
Cycle 46: max grad = 9.792049e-01 ; sigma = 1.829358e-08 ; 1/2 fragment CI solvers converged
Cycle 47: max grad = 9.792057e-01 ; sigma = 1.263970e-08 ; 1/2 fragment CI solvers converged
Cycle 48: max grad = 9.792056e-01 ; sigma = 3.470041e-08 ; 1/2 fragment CI solvers converged
Cycle 49: max grad = 9.792060e-01 ; sigma = 6.678783e-08 ; 1/2 fragment CI solvers converged
Product_state fixed-point CI iteration NOT converged after 49 cycles
Debugging CI and gradient vectors...
Fragment 0
CI vector norm = [1. 1. 1. 1. 1. 1. 1. 1. 1. 1.]
Gradient norm = 4.339377e+00
Previous CI vector leading components (0/10):
00000d22u2 : -9.999345e-01
00000du222 : 9.306041e-03
000002du22 : -6.649824e-03
0000022du2 : -3.748586e-04
00000d2u22 : 1.936109e-07
0000022202 : -1.026119e-07
00dddduuuu : -6.649824e-08
2222000000 : 6.649824e-08
000002d2u2 : 2.246755e-08
000002d22u : 1.075584e-08
Current CI vector leading components (0/10):
00000d22u2 : -9.999345e-01
00000du222 : 9.306041e-03
000002du22 : -6.649821e-03
0000022du2 : -3.748586e-04
00000d2u22 : 1.936113e-07
0000022202 : -1.026119e-07
00dddduuuu : -6.649821e-08
2222000000 : 6.649821e-08
000002d2u2 : 2.246754e-08
000002d22u : 1.075584e-08
Grad vector leading components (0/10):
0000ddu2u2 : 2.953062e-01
000d0d2uu2 : -2.778519e-01
0d000d22uu : 2.681994e-01
000ddduuu2 : -2.675238e-01
00002d02u2 : 2.503604e-01
0d0d0d2uuu : -2.410550e-01
02000d22u0 : -2.401733e-01
dd000022uu : 2.372885e-01
00020d20u2 : 2.349844e-01
0d00ddu2uu : 2.332676e-01
Previous CI vector leading components (1/10):
00000d2u22 : -9.999676e-01
000002d2u2 : 5.141148e-03
0000020222 : 3.792429e-03
0000022202 : 3.517507e-03
0000022022 : 3.390580e-03
000002d22u : 4.075916e-04
00000d22u2 : -1.958017e-07
00000du222 : -1.918642e-07
0000022du2 : 6.609345e-08
000002du22 : 2.365216e-08
Current CI vector leading components (1/10):
00000d2u22 : -9.999676e-01
000002d2u2 : 5.141154e-03
0000020222 : 3.792428e-03
0000022202 : 3.517506e-03
0000022022 : 3.390579e-03
000002d22u : 4.075918e-04
00000d22u2 : -1.958020e-07
00000du222 : -1.918647e-07
0000022du2 : 6.609344e-08
000002du22 : 2.365217e-08
Grad vector leading components (1/10):
00d0dduuu2 : -2.736542e-01
00002d0u22 : 2.542433e-01
0dd00d2uuu : -2.442389e-01
02000d2u20 : -2.409123e-01
00200d2u02 : -2.406132e-01
0d00dduu2u : 2.369190e-01
dd00002u2u : 2.360710e-01
000dduu022 : 2.357191e-01
0du00d2udu : 2.160946e-01
d00u002022 : -2.133901e-01
Previous CI vector leading components (2/10):
00000du222 : 9.965850e-01
0000022du2 : 8.204566e-02
00000d22u2 : 9.251463e-03
000002du22 : -1.105512e-03
0000022022 : -1.506528e-06
0000020222 : -1.505374e-06
0000022202 : -1.362890e-06
000002d22u : -3.943412e-07
00000d2u22 : -2.037606e-07
000002d2u2 : -6.970640e-08
Current CI vector leading components (2/10):
00000du222 : 9.965850e-01
0000022du2 : 8.204567e-02
00000d22u2 : 9.251463e-03
000002du22 : -1.105512e-03
0000022022 : -1.506527e-06
0000020222 : -1.505373e-06
0000022202 : -1.362890e-06
000002d22u : -3.943411e-07
00000d2u22 : -2.037611e-07
000002d2u2 : -6.970640e-08
Grad vector leading components (2/10):
0000du0222 : -5.068606e-01
000d0u2d2u : -5.034416e-01
d0000u2du2 : 3.294310e-01
000d0udu22 : -3.247279e-01
0d000ud22u : 3.241021e-01
00d00ud2u2 : 3.163738e-01
0d000u2022 : 2.893272e-01
00d0du02u2 : 2.640767e-01
00dd0duuu2 : 2.637611e-01
00200du202 : 2.628383e-01
Previous CI vector leading components (3/10):
0000020222 : -6.230058e-01
0000022202 : -5.997032e-01
0000022022 : -5.020448e-01
000002d22u : 1.152473e-02
00000d2u22 : -6.170510e-03
000002d2u2 : -1.204451e-04
00000du222 : -2.477413e-06
0000022du2 : -4.828505e-07
00000d22u2 : 3.390566e-08
000002du22 : -2.916110e-09
Current CI vector leading components (3/10):
0000020222 : -6.230058e-01
0000022202 : -5.997032e-01
0000022022 : -5.020448e-01
000002d22u : 1.152472e-02
00000d2u22 : -6.170508e-03
000002d2u2 : -1.204449e-04
00000du222 : -2.477412e-06
0000022du2 : -4.828508e-07
00000d22u2 : 3.390567e-08
000002du22 : -2.916039e-09
Grad vector leading components (3/10):
0d0000222u : 9.792060e-01
000d002u22 : 9.706974e-01
00d00022u2 : -9.678246e-01
0000d0u222 : -9.585898e-01
0000002222 : -4.116735e-01
0000d2u202 : -2.327996e-01
000d020u22 : -2.291523e-01
00d00202u2 : 2.290385e-01
d0000u0222 : -2.191766e-01
d0000u2202 : -2.181685e-01
Previous CI vector leading components (4/10):
000002d22u : -8.476307e-01
0000022022 : -4.147728e-01
0000022202 : 3.308643e-01
000002d2u2 : 3.760042e-03
00000d2u22 : -5.683823e-04
0000020222 : 7.786698e-05
0000022du2 : -6.059354e-07
00000du222 : -4.593496e-07
00000d22u2 : -4.928728e-08
000002du22 : -2.155892e-08
Current CI vector leading components (4/10):
000002d22u : 8.476307e-01
0000022022 : 4.147728e-01
0000022202 : -3.308643e-01
000002d2u2 : -3.760042e-03
00000d2u22 : 5.683823e-04
0000020222 : -7.787952e-05
0000022du2 : 6.059354e-07
00000du222 : 4.593494e-07
00000d22u2 : 4.928728e-08
000002du22 : 2.155896e-08
Grad vector leading components (4/10):
0000002222 : -2.951573e-01
00d002d2uu : 2.753801e-01
000d02du2u : -2.751468e-01
d0000ud22u : -2.649563e-01
0000d2022u : 2.268640e-01
0d0002u220 : 2.075191e-01
d0d00ud2uu : 1.852515e-01
d00d0udu2u : -1.833985e-01
00dd02duuu : -1.738836e-01
dd000uu220 : 1.710942e-01
Previous CI vector leading components (5/10):
0000022du2 : 9.964289e-01
00000du222 : -8.204559e-02
000002du22 : -1.992157e-02
00000d22u2 : -1.004630e-03
000002d22u : -4.445575e-07
0000022022 : -3.888602e-07
0000020222 : -2.231415e-07
2222000000 : 1.992157e-07
00dddduuuu : -1.992157e-07
000002d2u2 : -1.260913e-07
Current CI vector leading components (5/10):
0000022du2 : 9.964289e-01
00000du222 : -8.204560e-02
000002du22 : -1.992157e-02
00000d22u2 : -1.004631e-03
000002d22u : -4.445575e-07
0000022022 : -3.888602e-07
0000020222 : -2.231417e-07
2222000000 : 1.992157e-07
00dddduuuu : -1.992157e-07
000002d2u2 : -1.260913e-07
Grad vector leading components (5/10):
0000d2udu2 : 4.001202e-01
d0000u2du2 : 3.268329e-01
0d00022duu : -2.927456e-01
00d0022u02 : 2.690239e-01
000d0220u2 : 2.681809e-01
dd000u2duu : -2.459152e-01
d000duudu2 : 2.415003e-01
0d00d2uduu : 2.114046e-01
0000220du2 : 2.041532e-01
0200022du0 : 1.993064e-01
Previous CI vector leading components (6/10):
000002du22 : -9.997788e-01
0000022du2 : -1.994305e-02
00000d22u2 : 6.660648e-03
00000du222 : 4.709605e-04
00dddduuuu : -9.997788e-06
2222000000 : 9.997788e-06
000002d2u2 : -9.383156e-07
0000022202 : 5.044661e-07
0000020222 : -4.585109e-07
000002d22u : 2.339846e-07
Current CI vector leading components (6/10):
000002du22 : -9.997788e-01
0000022du2 : -1.994305e-02
00000d22u2 : 6.660645e-03
00000du222 : 4.709605e-04
00dddduuuu : -9.997788e-06
2222000000 : 9.997788e-06
000002d2u2 : -9.383168e-07
0000022202 : 5.044658e-07
0000020222 : -4.585108e-07
000002d22u : 2.339844e-07
Grad vector leading components (6/10):
00d002duu2 : -3.202420e-01
d0000udu22 : -2.921249e-01
0000d20u22 : 2.894764e-01
0d0002du2u : 2.876010e-01
000d02u022 : 2.848786e-01
dd000udu2u : 2.467360e-01
d0d00uduu2 : -2.181954e-01
0dd002duuu : -2.068982e-01
020002du20 : -1.996305e-01
002002du02 : -1.973139e-01
Previous CI vector leading components (7/10):
000002d2u2 : 9.995776e-01
0000022022 : -1.970929e-02
0000020222 : 1.469421e-02
000002d22u : 1.456854e-02
00000d2u22 : 5.138417e-03
0000022202 : 1.260899e-03
000002du22 : -9.429391e-07
0000022du2 : 1.142051e-07
00000du222 : 6.012873e-08
00000d22u2 : 3.018277e-08
Current CI vector leading components (7/10):
000002d2u2 : 9.995776e-01
0000022022 : -1.970929e-02
0000020222 : 1.469421e-02
000002d22u : 1.456854e-02
00000d2u22 : 5.138423e-03
0000022202 : 1.260897e-03
000002du22 : -9.429404e-07
0000022du2 : 1.142050e-07
00000du222 : 6.012873e-08
00000d22u2 : 3.018278e-08
Grad vector leading components (7/10):
000d02duu2 : 3.193112e-01
d0000ud2u2 : 2.920223e-01
0000d202u2 : -2.900304e-01
0d0002d2uu : -2.887025e-01
00d002u202 : 2.856135e-01
dd000ud2uu : -2.466973e-01
d00d0uduu2 : 2.158045e-01
0d0d02duuu : 2.051420e-01
020002d2u0 : 1.995980e-01
200000d2u2 : 1.962897e-01
Previous CI vector leading components (8/10):
0000020222 : -7.012272e-01
0000022202 : 6.719728e-01
000002d22u : 2.266957e-01
0000022022 : 7.269391e-02
000002d2u2 : 7.589594e-03
00000d2u22 : 8.221024e-05
000002du22 : 7.070925e-07
00000d22u2 : -7.104475e-08
00000du222 : 6.660289e-08
0000022du2 : -6.415673e-08
Current CI vector leading components (8/10):
0000020222 : -7.012273e-01
0000022202 : 6.719728e-01
000002d22u : 2.266956e-01
0000022022 : 7.269392e-02
000002d2u2 : 7.589599e-03
00000d2u22 : 8.221010e-05
000002du22 : 7.070923e-07
00000d22u2 : -7.104475e-08
00000du222 : 6.660287e-08
0000022du2 : -6.415679e-08
Grad vector leading components (8/10):
0000d2u202 : 2.811244e-01
00d00202u2 : 2.788158e-01
000d020u22 : -2.633319e-01
000d022u02 : -2.435027e-01
0d0002220u : 2.309955e-01
0d0002022u : -2.228736e-01
d0000u2202 : 2.052160e-01
dd000u022u : -1.994384e-01
d0000u0222 : -1.949268e-01
dd000u220u : 1.915901e-01
Previous CI vector leading components (9/10):
0000022022 : 7.551359e-01
000002d22u : -4.793600e-01
0000020222 : -3.462858e-01
0000022202 : -2.816444e-01
000002d2u2 : 2.732079e-02
00000d2u22 : 2.014821e-04
000002du22 : -1.249677e-07
00000du222 : 4.254303e-08
0000022du2 : 3.170288e-08
00000d22u2 : 2.925625e-08
Current CI vector leading components (9/10):
0000022022 : 7.551359e-01
000002d22u : -4.793600e-01
0000020222 : -3.462858e-01
0000022202 : -2.816444e-01
000002d2u2 : 2.732079e-02
00000d2u22 : 2.014819e-04
000002du22 : -1.249675e-07
00000du222 : 4.254299e-08
0000022du2 : 3.170282e-08
00000d22u2 : 2.925625e-08
Grad vector leading components (9/10):
0000d2u022 : 3.083570e-01
00d00220u2 : -2.816148e-01
0d0002202u : 2.561534e-01
d0000u2022 : 2.308062e-01
dd000u202u : 2.152545e-01
00d0d2u0u2 : 2.103305e-01
0dd00220uu : 1.915792e-01
d0d00u20u2 : -1.902941e-01
0d00d2u02u : -1.848182e-01
d000duu022 : 1.832420e-01
Fragment 1
CI vector norm = [1. 1. 1. 1. 1. 1. 1. 1. 1. 1.]
Gradient norm = 7.303813e-07
Previous CI vector leading components (0/10):
00d00u02u222 : -2.839621e-01
0000020222u2 : -2.652592e-01
000d0u022u22 : 2.622535e-01
0000002222u2 : 2.526675e-01
0000du02222u : -2.442451e-01
00u000du2222 : -2.267549e-01
0u000d0u2222 : 2.032236e-01
0000ud02222u : -1.674169e-01
0d000u0u2222 : 1.599653e-01
00u0d0022u22 : 1.598895e-01
Current CI vector leading components (0/10):
00d00u02u222 : -2.839621e-01
0000020222u2 : -2.652592e-01
000d0u022u22 : 2.622535e-01
0000002222u2 : 2.526675e-01
0000du02222u : -2.442451e-01
00u000du2222 : -2.267549e-01
0u000d0u2222 : 2.032236e-01
0000ud02222u : -1.674169e-01
0d000u0u2222 : 1.599653e-01
00u0d0022u22 : 1.598895e-01
Grad vector leading components (0/10):
00u000du2222 : -3.465346e-08
00000u022222 : 3.356946e-08
d0000uu02222 : 2.786400e-08
0000dudu2u22 : -1.990268e-08
00000u202222 : 1.876147e-08
0000du20222u : -1.828366e-08
000d0u202u22 : 1.802952e-08
000002udu222 : 1.618097e-08
000d0udu222u : 1.611083e-08
0000u0d2u222 : 1.602766e-08
Previous CI vector leading components (1/10):
00000022u222 : 7.120576e-01
00000udu2222 : 3.559000e-01
00u000022222 : -1.859432e-01
00u000202222 : 1.848949e-01
00000duu2222 : -1.658280e-01
00000202u222 : 1.456731e-01
00000220u222 : -1.337827e-01
00u0d002222u : -1.278553e-01
0d000uu02222 : 1.154490e-01
00ud00022u22 : 1.108807e-01
Current CI vector leading components (1/10):
00000022u222 : 7.120576e-01
00000udu2222 : 3.559000e-01
00u000022222 : -1.859432e-01
00u000202222 : 1.848949e-01
00000duu2222 : -1.658280e-01
00000202u222 : 1.456731e-01
00000220u222 : -1.337827e-01
00u0d002222u : -1.278553e-01
0d000uu02222 : 1.154490e-01
00ud00022u22 : 1.108807e-01
Grad vector leading components (1/10):
00000udu2222 : 2.505802e-08
00u000022222 : -2.454370e-08
0ud0000u2222 : -2.152758e-08
00u0d020222u : -2.089382e-08
000duduu2d2u : -1.826897e-08
d0u000u02222 : -1.819439e-08
00ud00202u22 : 1.753041e-08
00u0d0du2u22 : -1.586052e-08
0u00dd0u2u22 : 1.564979e-08
00ud00du222u : 1.424735e-08
Previous CI vector leading components (2/10):
000000u22222 : -9.038554e-01
000u00022222 : 2.664037e-01
000u00202222 : -1.261184e-01
0d0000uu2222 : 1.052753e-01
0000d0u2222u : -7.022914e-02
00000du222u2 : -6.803616e-02
00000d2uu222 : -6.547617e-02
00000u2du222 : -5.718530e-02
000d00u22u22 : 5.591583e-02
0000d02u2u22 : -4.913381e-02
Current CI vector leading components (2/10):
000000u22222 : -9.038554e-01
000u00022222 : 2.664037e-01
000u00202222 : -1.261184e-01
0d0000uu2222 : 1.052753e-01
0000d0u2222u : -7.022914e-02
00000du222u2 : -6.803616e-02
00000d2uu222 : -6.547617e-02
00000u2du222 : -5.718530e-02
000d00u22u22 : 5.591583e-02
0000d02u2u22 : -4.913381e-02
Grad vector leading components (2/10):
0000u0du2222 : -1.731557e-08
0d0000uu2222 : 1.678457e-08
u00000022222 : 1.480802e-08
0000d0uu2222 : 1.348585e-08
u00000202222 : -1.331360e-08
0u000d20u222 : -1.055942e-08
0000d0u2222u : -1.003153e-08
0u0000du2222 : -8.573506e-09
000d00u22u22 : 8.560230e-09
0u00d0202u22 : -8.121679e-09
Previous CI vector leading components (3/10):
0000002u2222 : 6.286035e-01
0000u0022222 : -3.914981e-01
0u0000022222 : -2.796824e-01
d00000uu2222 : -2.023485e-01
0000u0202222 : 1.824234e-01
00000d2u22u2 : 1.662752e-01
00000du2u222 : 1.376419e-01
0u0000202222 : 1.279431e-01
0000d02u222u : 1.272371e-01
0000u0d22u22 : 1.169417e-01
Current CI vector leading components (3/10):
0000002u2222 : 6.286035e-01
0000u0022222 : -3.914981e-01
0u0000022222 : -2.796823e-01
d00000uu2222 : -2.023485e-01
0000u0202222 : 1.824234e-01
00000d2u22u2 : 1.662752e-01
00000du2u222 : 1.376419e-01
0u0000202222 : 1.279431e-01
0000d02u222u : 1.272371e-01
0000u0d22u22 : 1.169417e-01
Grad vector leading components (3/10):
00d0u002u222 : 1.936286e-08
0000u0202222 : 1.831219e-08
0u0000022222 : -1.716699e-08
0d000u0222u2 : 1.479281e-08
0000ud0222u2 : -1.464146e-08
000du02u2d2u : 1.460995e-08
0d00d0uu2u22 : 1.398244e-08
0000u0022222 : -1.395011e-08
00d0u020u222 : -1.389893e-08
0000020u2222 : -1.333784e-08
Previous CI vector leading components (4/10):
0000002222u2 : -8.854931e-01
00000u220222 : -1.307227e-01
d00000u222u2 : 1.109484e-01
0u0000d2u222 : 1.103579e-01
0000d02222uu : -1.036376e-01
00d00022u2u2 : 1.023864e-01
0d00002u22u2 : -9.960875e-02
0d0000u2u222 : -9.566201e-02
00000u222202 : 8.142986e-02
000d00222uu2 : -8.123235e-02
Current CI vector leading components (4/10):
0000002222u2 : -8.854931e-01
00000u220222 : -1.307227e-01
d00000u222u2 : 1.109484e-01
0u0000d2u222 : 1.103579e-01
0000d02222uu : -1.036376e-01
00d00022u2u2 : 1.023864e-01
0d00002u22u2 : -9.960875e-02
0d0000u2u222 : -9.566201e-02
00000u222202 : 8.142986e-02
000d00222uu2 : -8.123235e-02
Grad vector leading components (4/10):
00000u202222 : 1.115454e-08
00u000du2222 : -1.109249e-08
d0000uu02222 : 7.584417e-09
0000dudu2u22 : -7.260721e-09
0u0000d2u222 : 6.855646e-09
0000u0d2u222 : 6.345245e-09
00000u022222 : -6.312875e-09
000duu022d2u : -6.049784e-09
000002udu222 : 6.045622e-09
000d0udu222u : 5.545061e-09
Previous CI vector leading components (5/10):
00000022222u : -9.155024e-01
d00000u2222u : 1.323766e-01
000d00222u2u : -1.202618e-01
00000d2222uu : 1.132216e-01
0000002u2222 : -9.109501e-02
0d00002u222u : -8.462721e-02
00000d22uu22 : -8.401425e-02
0000u0222220 : 7.556472e-02
0000u0022222 : -7.528040e-02
u00000d2222u : -6.841435e-02
Current CI vector leading components (5/10):
00000022222u : -9.155024e-01
d00000u2222u : 1.323766e-01
000d00222u2u : -1.202618e-01
00000d2222uu : 1.132216e-01
0000002u2222 : -9.109501e-02
0d00002u222u : -8.462721e-02
00000d22uu22 : -8.401425e-02
0000u0222220 : 7.556472e-02
0000u0022222 : -7.528040e-02
u00000d2222u : -6.841435e-02
Grad vector leading components (5/10):
00000ud2u222 : -1.492733e-08
00000du2u222 : -1.168355e-08
00000d2u22u2 : -9.683821e-09
00000u2d22u2 : -7.639281e-09
0u0000022222 : -7.064138e-09
00u0002du222 : 6.231777e-09
0000u0d22u22 : 5.948864e-09
0u0000202222 : 4.832456e-09
0000d0u22u22 : 4.598520e-09
0000u02d222u : 4.414683e-09
Previous CI vector leading components (6/10):
000000222u22 : -9.211725e-01
0000d0222u2u : -1.580850e-01
d00000u22u22 : 1.340295e-01
00000d222uu2 : -1.107713e-01
00000d22u22u : -8.534241e-02
0d00002u2u22 : -8.165778e-02
u00000d22u22 : -6.753311e-02
0d0000u2222u : -6.439585e-02
00000u22d22u : 6.429077e-02
00d00022uu22 : 6.320131e-02
Current CI vector leading components (6/10):
000000222u22 : -9.211725e-01
0000d0222u2u : -1.580850e-01
d00000u22u22 : 1.340295e-01
00000d222uu2 : -1.107713e-01
00000d22u22u : -8.534241e-02
0d00002u2u22 : -8.165778e-02
u00000d22u22 : -6.753311e-02
0d0000u2222u : -6.439585e-02
00000u22d22u : 6.429077e-02
00d00022uu22 : 6.320131e-02
Grad vector leading components (6/10):
0000d0uu2222 : 1.859340e-08
u00000022222 : 1.370842e-08
0u0000du2222 : 1.270588e-08
0000u0du2222 : 6.697966e-09
000u00202222 : -5.862811e-09
00000du222u2 : 4.963538e-09
u000d00u2222 : 4.866734e-09
0000d0u2222u : 4.754749e-09
000u00d22u22 : 4.228352e-09
0d0000uu2222 : 4.160062e-09
Previous CI vector leading components (7/10):
00000022u222 : 5.722778e-01
00000udu2222 : -4.178075e-01
00000duu2222 : 3.299262e-01
00000d22u2u2 : 2.226521e-01
00u000202222 : -2.148666e-01
00u000022222 : 1.877761e-01
d00000u2u222 : -1.396752e-01
00000202u222 : -1.369699e-01
00000220u222 : 1.270207e-01
0d000uu02222 : -1.123500e-01
Current CI vector leading components (7/10):
00000022u222 : -5.722778e-01
00000udu2222 : 4.178075e-01
00000duu2222 : -3.299262e-01
00000d22u2u2 : -2.226521e-01
00u000202222 : 2.148666e-01
00u000022222 : -1.877761e-01
d00000u2u222 : 1.396752e-01
00000202u222 : 1.369699e-01
00000220u222 : -1.270207e-01
0d000uu02222 : 1.123500e-01
Grad vector leading components (7/10):
0ud0000u2222 : 2.224481e-08
000duduu2d2u : 1.775052e-08
00000udu2222 : -1.697839e-08
00u0d0du2u22 : 1.690400e-08
00u000202222 : 1.645408e-08
00u000022222 : 1.620912e-08
0u00dd0u2u22 : -1.537044e-08
00u0d020222u : 1.493574e-08
00ud00du222u : -1.480791e-08
u0000d0u2222 : 1.451141e-08
Previous CI vector leading components (8/10):
0000002u2222 : -6.196543e-01
0000u0022222 : -5.821654e-01
0000u0202222 : 2.180991e-01
0u0000022222 : -1.908198e-01
00000022222u : 1.226374e-01
000u00du2222 : 1.216780e-01
00000ud2u222 : -1.210115e-01
0000ud0222u2 : 1.025575e-01
00000u2d22u2 : -8.192338e-02
000d00uu2222 : -8.138844e-02
Current CI vector leading components (8/10):
0000002u2222 : -6.196543e-01
0000u0022222 : -5.821654e-01
0000u0202222 : 2.180991e-01
0u0000022222 : -1.908198e-01
00000022222u : 1.226374e-01
000u00du2222 : 1.216780e-01
00000ud2u222 : -1.210115e-01
0000ud0222u2 : 1.025575e-01
00000u2d22u2 : -8.192338e-02
000d00uu2222 : -8.138844e-02
Grad vector leading components (8/10):
0d000duuu222 : 1.132294e-08
0000u0022222 : -1.125315e-08
0000u0202222 : 1.123960e-08
00d0u002u222 : 1.091897e-08
0d00d0uu2u22 : 1.087695e-08
000du02u2d2u : 1.077015e-08
0u0000022222 : -9.764475e-09
00000ud2u222 : 9.569633e-09
d000d0uu222u : 9.323726e-09
0d0d00uu222u : -9.198986e-09
Previous CI vector leading components (9/10):
000u00022222 : 7.949116e-01
000u00202222 : -3.274063e-01
000000u22222 : 2.743040e-01
u00000022222 : -1.971844e-01
0000u0du2222 : -1.536180e-01
u00000202222 : 9.203777e-02
000u00220222 : -8.587464e-02
00000du222u2 : 8.162390e-02
00000d2uu222 : 5.905807e-02
000000222u22 : 5.804092e-02
Current CI vector leading components (9/10):
000u00022222 : 7.949116e-01
000u00202222 : -3.274063e-01
000000u22222 : 2.743040e-01
u00000022222 : -1.971844e-01
0000u0du2222 : -1.536180e-01
u00000202222 : 9.203777e-02
000u00220222 : -8.587464e-02
00000du222u2 : 8.162395e-02
00000d2uu222 : 5.905810e-02
000000222u22 : 5.804092e-02
Grad vector leading components (9/10):
00000ud222u2 : 1.785581e-07
00000u2du222 : 1.333757e-07
00000du222u2 : -9.414237e-08
00000d2uu222 : -5.660226e-08
0udduududduu : -4.711250e-08
0u0du2du0d2u : -4.349754e-08
0u0du2dud0u2 : 4.099624e-08
0u0du2dud2u0 : -3.933890e-08
u00du2dudduu : 3.789213e-08
0ud02udu0d2u : -3.740375e-08

WARN: CI vectors for charge-separated rootspace 2 not converged

Electron hop space 3:
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+4b,10o 3 A 10
1 6a+5b,12o 2 A 10
2 4a+5b,10o 2 A 1
is connected to reference spaces:
0 by 0(u) --a--> 1(u) (10 lroots)
as well as spin-excited spaces:
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 4 A 4
1 5a+5b,12o 1 A 1
2 4a+5b,10o 2 A 1
by 0(d) --a--> 1(u) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 2 A 1
1 5a+5b,12o 3 A 5
2 4a+5b,10o 2 A 1
by 0(u) --a--> 1(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 4 A 4
1 5a+5b,12o 3 A 5
2 4a+5b,10o 2 A 1
by 0(d) --a--> 1(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+5b,10o 4 A 4
1 6a+4b,12o 3 A 5
2 4a+5b,10o 2 A 1
by 0(d) --b--> 1(d) (10 lroots)
Entering product-state fixed-point CI iteration
Cycle 0: max grad = 1.442578e+00 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 1: max grad = 2.024784e+00 ; sigma = 2.464742e-02 ; 2/2 fragment CI solvers converged
Cycle 2: max grad = 4.629599e-01 ; sigma = 2.158340e-01 ; 2/2 fragment CI solvers converged
Cycle 3: max grad = 3.565268e-01 ; sigma = 3.263131e-02 ; 2/2 fragment CI solvers converged
Cycle 4: max grad = 1.420456e-01 ; sigma = 2.875944e-02 ; 1/2 fragment CI solvers converged
Cycle 5: max grad = 3.007183e-02 ; sigma = 2.248510e-02 ; 2/2 fragment CI solvers converged
Cycle 6: max grad = 1.059868e-02 ; sigma = 3.427866e-03 ; 2/2 fragment CI solvers converged
Cycle 7: max grad = 4.138076e-03 ; sigma = 2.239545e-03 ; 2/2 fragment CI solvers converged
Cycle 8: max grad = 1.969422e-03 ; sigma = 1.964026e-04 ; 2/2 fragment CI solvers converged
Cycle 9: max grad = 8.093218e-04 ; sigma = 3.663214e-04 ; 2/2 fragment CI solvers converged
Cycle 10: max grad = 3.880997e-04 ; sigma = 2.184941e-05 ; 2/2 fragment CI solvers converged
Cycle 11: max grad = 1.700264e-04 ; sigma = 6.577616e-05 ; 2/2 fragment CI solvers converged
Cycle 12: max grad = 7.817539e-05 ; sigma = 1.138534e-05 ; 2/2 fragment CI solvers converged
Cycle 13: max grad = 3.503395e-05 ; sigma = 1.228399e-05 ; 2/2 fragment CI solvers converged
Cycle 14: max grad = 1.548576e-05 ; sigma = 3.029163e-06 ; 2/2 fragment CI solvers converged
Cycle 15: max grad = 7.126895e-06 ; sigma = 2.393607e-06 ; 2/2 fragment CI solvers converged
Cycle 16: max grad = 2.803501e-06 ; sigma = 6.527735e-07 ; 2/2 fragment CI solvers converged
Product_state fixed-point CI iteration converged after 16 cycles
Electron hop space 4:
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+4b,10o 1 A 10
1 5a+5b,12o 1 A 1
2 5a+5b,10o 1 A 10
is connected to reference spaces:
0 by 0(d) --a--> 2(d) (10 lroots)
1 by 0(d) --b--> 2(d) (10 lroots)
Entering product-state fixed-point CI iteration
Cycle 0: max grad = 5.393640e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 1: max grad = 6.795401e-02 ; sigma = 4.836776e-03 ; 2/2 fragment CI solvers converged
Cycle 2: max grad = 2.470485e-03 ; sigma = 3.460977e-03 ; 2/2 fragment CI solvers converged
Cycle 3: max grad = 2.197642e-04 ; sigma = 1.161964e-04 ; 2/2 fragment CI solvers converged
Cycle 4: max grad = 8.004550e-06 ; sigma = 1.067152e-05 ; 2/2 fragment CI solvers converged
Cycle 5: max grad = 1.591978e-06 ; sigma = 3.480168e-07 ; 2/2 fragment CI solvers converged
Product_state fixed-point CI iteration converged after 5 cycles
Electron hop space 5:
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+4b,10o 1 A 10
1 5a+5b,12o 1 A 1
2 5a+5b,10o 3 A 10
is connected to reference spaces:
0 by 0(d) --a--> 2(u) (10 lroots)
1 by 0(d) --b--> 2(u) (10 lroots)
as well as spin-excited spaces:
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 2 A 1
1 5a+5b,12o 1 A 1
2 4a+5b,10o 4 A 4
by 0(d) --a--> 2(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+5b,10o 2 A 1
1 5a+5b,12o 1 A 1
2 5a+4b,10o 4 A 4
by 0(d) --b--> 2(d) (10 lroots)
Entering product-state fixed-point CI iteration
Cycle 0: max grad = 4.180297e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 1: max grad = 4.489753e-03 ; sigma = 4.126760e-02 ; 2/2 fragment CI solvers converged
Cycle 2: max grad = 3.450751e-05 ; sigma = 6.140098e-06 ; 2/2 fragment CI solvers converged
Cycle 3: max grad = 2.030925e-06 ; sigma = 1.279204e-08 ; 2/2 fragment CI solvers converged
Product_state fixed-point CI iteration converged after 3 cycles
Electron hop space 6:
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+4b,10o 3 A 10
1 5a+5b,12o 1 A 1
2 5a+5b,10o 1 A 10
is connected to reference spaces:
0 by 0(u) --a--> 2(d) (10 lroots)
1 by 0(u) --b--> 2(d) (10 lroots)
as well as spin-excited spaces:
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 4 A 4
1 5a+5b,12o 1 A 1
2 4a+5b,10o 2 A 1
by 0(d) --a--> 2(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+5b,10o 4 A 4
1 5a+5b,12o 1 A 1
2 5a+4b,10o 2 A 1
by 0(d) --b--> 2(d) (10 lroots)
Entering product-state fixed-point CI iteration
Cycle 0: max grad = 3.981938e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 1: max grad = 6.912402e-02 ; sigma = 1.308065e-02 ; 2/2 fragment CI solvers converged
Cycle 2: max grad = 7.921685e-02 ; sigma = 1.745936e-03 ; 2/2 fragment CI solvers converged
Cycle 3: max grad = 5.975817e-01 ; sigma = 2.490903e-03 ; 2/2 fragment CI solvers converged
Cycle 4: max grad = 3.406045e-01 ; sigma = 2.429188e-01 ; 2/2 fragment CI solvers converged
Cycle 5: max grad = 8.528369e-02 ; sigma = 7.396811e-02 ; 1/2 fragment CI solvers converged
Cycle 6: max grad = 1.881474e-02 ; sigma = 1.396844e-02 ; 2/2 fragment CI solvers converged
Cycle 7: max grad = 4.766114e-03 ; sigma = 3.308990e-03 ; 2/2 fragment CI solvers converged
Cycle 8: max grad = 1.054486e-03 ; sigma = 7.795189e-04 ; 2/2 fragment CI solvers converged
Cycle 9: max grad = 2.634557e-04 ; sigma = 1.776435e-04 ; 2/2 fragment CI solvers converged
Cycle 10: max grad = 5.848307e-05 ; sigma = 4.340674e-05 ; 2/2 fragment CI solvers converged
Cycle 11: max grad = 1.528329e-05 ; sigma = 9.799108e-06 ; 2/2 fragment CI solvers converged
Cycle 12: max grad = 4.639404e-06 ; sigma = 2.517976e-06 ; 2/2 fragment CI solvers converged
Cycle 13: max grad = 1.400643e-06 ; sigma = 6.925584e-07 ; 2/2 fragment CI solvers converged
Product_state fixed-point CI iteration converged after 13 cycles
Electron hop space 7:
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+4b,10o 3 A 10
1 5a+5b,12o 1 A 1
2 5a+5b,10o 3 A 10
is connected to reference spaces:
0 by 0(u) --a--> 2(u) (10 lroots)
1 by 0(u) --b--> 2(u) (10 lroots)
as well as spin-excited spaces:
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 4 A 4
1 5a+5b,12o 1 A 1
2 4a+5b,10o 2 A 1
by 0(d) --a--> 2(u) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+5b,10o 4 A 4
1 5a+5b,12o 1 A 1
2 5a+4b,10o 2 A 1
by 0(d) --b--> 2(u) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 2 A 1
1 5a+5b,12o 1 A 1
2 4a+5b,10o 4 A 4
by 0(u) --a--> 2(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+5b,10o 2 A 1
1 5a+5b,12o 1 A 1
2 5a+4b,10o 4 A 4
by 0(u) --b--> 2(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 4 A 4
1 5a+5b,12o 1 A 1
2 4a+5b,10o 4 A 4
by 0(d) --a--> 2(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 4a+5b,10o 4 A 4
1 5a+5b,12o 1 A 1
2 5a+4b,10o 4 A 4
by 0(d) --b--> 2(d) (10 lroots)
Entering product-state fixed-point CI iteration
Cycle 0: max grad = 3.299444e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 1: max grad = 7.942505e-02 ; sigma = 3.025185e-02 ; 2/2 fragment CI solvers converged
Cycle 2: max grad = 1.047949e-01 ; sigma = 3.270199e-03 ; 2/2 fragment CI solvers converged
Cycle 3: max grad = 7.339500e-01 ; sigma = 1.470406e-02 ; 2/2 fragment CI solvers converged
Cycle 4: max grad = 3.611322e-01 ; sigma = 2.275759e-01 ; 2/2 fragment CI solvers converged
Cycle 5: max grad = 7.202027e-02 ; sigma = 6.673750e-02 ; 2/2 fragment CI solvers converged
Cycle 6: max grad = 1.665817e-02 ; sigma = 1.116701e-02 ; 2/2 fragment CI solvers converged
Cycle 7: max grad = 3.677354e-03 ; sigma = 2.731814e-03 ; 2/2 fragment CI solvers converged
Cycle 8: max grad = 8.316195e-04 ; sigma = 5.825448e-04 ; 2/2 fragment CI solvers converged
Cycle 9: max grad = 1.868296e-04 ; sigma = 1.330079e-04 ; 2/2 fragment CI solvers converged
Cycle 10: max grad = 4.277924e-05 ; sigma = 2.972851e-05 ; 2/2 fragment CI solvers converged
Cycle 11: max grad = 9.312489e-06 ; sigma = 6.778958e-06 ; 2/2 fragment CI solvers converged
Cycle 12: max grad = 1.192849e-06 ; sigma = 1.361294e-06 ; 2/2 fragment CI solvers converged
Cycle 13: max grad = 9.275454e-07 ; sigma = 7.459766e-08 ; 2/2 fragment CI solvers converged
Product_state fixed-point CI iteration converged after 13 cycles
Electron hop space 8:
Frag Nelec,Norb 2S+1 Ir Nroots
0 6a+4b,10o 3 A 10
1 4a+5b,12o 2 A 10
2 4a+5b,10o 2 A 1
is connected to reference spaces:
0 by 1(u) --a--> 0(u) (10 lroots)
as well as spin-excited spaces:
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 4 A 4
1 5a+5b,12o 1 A 1
2 4a+5b,10o 2 A 1
by 1(u) --a--> 0(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 2 A 1
1 5a+5b,12o 3 A 5
2 4a+5b,10o 2 A 1
by 1(d) --a--> 0(u) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 6a+3b,10o 4 A 4
1 4a+6b,12o 3 A 5
2 4a+5b,10o 2 A 1
by 1(d) --b--> 0(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 4 A 4
1 5a+5b,12o 3 A 5
2 4a+5b,10o 2 A 1
by 1(d) --a--> 0(d) (10 lroots)
Entering product-state fixed-point CI iteration
Cycle 0: max grad = 3.057160e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 1: max grad = 4.305451e-01 ; sigma = 4.547474e-13 ; 0/2 fragment CI solvers converged
Cycle 2: max grad = 4.305589e-01 ; sigma = 9.094947e-13 ; 0/2 fragment CI solvers converged
Cycle 3: max grad = 4.305581e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 4: max grad = 4.305586e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 5: max grad = 4.305583e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 6: max grad = 4.305585e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 7: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 8: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 9: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 10: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 11: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 12: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 13: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 14: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 15: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 16: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 17: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 18: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 19: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 20: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 21: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 22: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 23: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 24: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 25: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 26: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 27: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 28: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 29: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 30: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 31: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 32: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 33: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 34: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 35: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 36: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 37: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 38: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 39: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 40: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 41: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 42: max grad = 4.305584e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged

@JangidBhavnesh
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Please be aware that I am by no means guaranteed to merge lassis_ncharge_norb! I need more details on the difference in behavior between lassis_ncharge_norb and dev!

I will compile the system where it happened, and will send you.

@JangidBhavnesh
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This convergence issue is also happening for the peroxo Cu2O2]2+, where i am using similar fragmentation and active spaces, I am including here the root spaces for your reference to debug it.

Electron hop space 8:
Frag Nelec,Norb 2S+1 Ir Nroots
0 6a+4b,10o 3 A 10
1 4a+5b,12o 2 A 10
2 4a+5b,10o 2 A 1
is connected to reference spaces:
0 by 1(u) --a--> 0(u) (10 lroots)
as well as spin-excited spaces:
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 4 A 4
1 5a+5b,12o 1 A 1
2 4a+5b,10o 2 A 1
by 1(u) --a--> 0(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 2 A 1
1 5a+5b,12o 3 A 5
2 4a+5b,10o 2 A 1
by 1(d) --a--> 0(u) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 6a+3b,10o 4 A 4
1 4a+6b,12o 3 A 5
2 4a+5b,10o 2 A 1
by 1(d) --b--> 0(d) (10 lroots)
Frag Nelec,Norb 2S+1 Ir Nroots
0 5a+4b,10o 4 A 4
1 5a+5b,12o 3 A 5
2 4a+5b,10o 2 A 1
by 1(d) --a--> 0(d) (10 lroots)
Entering product-state fixed-point CI iteration
Cycle 0: max grad = 5.146175e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 1: max grad = 8.126600e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 2: max grad = 8.149556e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 3: max grad = 8.149646e-01 ; sigma = 4.547474e-13 ; 0/2 fragment CI solvers converged
Cycle 4: max grad = 8.149711e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 5: max grad = 8.149675e-01 ; sigma = 4.547474e-13 ; 0/2 fragment CI solvers converged
Cycle 6: max grad = 8.149647e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 7: max grad = 8.149599e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 8: max grad = 8.149655e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 9: max grad = 8.149674e-01 ; sigma = 4.547474e-13 ; 0/2 fragment CI solvers converged
Cycle 10: max grad = 8.149623e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 11: max grad = 8.149646e-01 ; sigma = 4.547474e-13 ; 0/2 fragment CI solvers converged
Cycle 12: max grad = 8.149623e-01 ; sigma = 4.547474e-13 ; 0/2 fragment CI solvers converged
Cycle 13: max grad = 8.149613e-01 ; sigma = 4.547474e-13 ; 0/2 fragment CI solvers converged
Cycle 14: max grad = 8.149608e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 15: max grad = 8.149669e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 16: max grad = 8.149674e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 17: max grad = 8.149553e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 18: max grad = 8.149612e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 19: max grad = 8.149669e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 20: max grad = 8.149693e-01 ; sigma = 0.000000e+00 ; 0/2 fragment CI solvers converged
Cycle 21: max grad = 8.149661e-01 ; sigma = 4.547474e-13 ; 0/2 fragment CI solvers converged

@MatthewRHermes
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In all of these cases the individual FCI solves are failing, so I'm not sure what I can do about it. Have you tried playing with pspace_size?

@JangidBhavnesh
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Increasing pspace_size did converge few of the above non-convergence behavior.

Why don't we have default pspace_size of 500 or higher for LAS? I guess it will require large memory!!

@MatthewRHermes
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Yeah, issue #48

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