Li2 FOO PDFT InversionΒΆ
[1]:
import numpy as np
import matplotlib.pyplot as plt
from CADMium import Pssolver, Psgrid, Partition, Inverter
import CADMium
a = 5.122/2
Za, Zb = 3,3
pol = 2
#Set up grid
NP = 7
NM = [4,4]
L = np.arccosh(15/a)
loc = np.array(range(-4,5)) #Stencil outline
grid = Psgrid(NP, NM, a, L, loc)
grid.initialize()
# ALPHA FRAGMENT
Nmo_a = [[ 3, 3]];
N_a = [[1.5,1.5]];
nu_a = 1.0
#Fragment b electrons
Nmo_b = [[ 3, 3]]
N_b = [[1.5, 1.5]]
nu_b = 1.0
#Molecular elctron configuration
Nmo_m = [[4,4]]
N_m = [[3,3]]
part = Partition(grid, Za, Zb, pol, Nmo_a, N_a, nu_a, Nmo_b, N_b, nu_b, { "AB_SYM" : True,
# "ENS_SPIN_SYM" : False,
"fractional" : True,
"interaction_type" : "dft",
"kinetic_part_type" : "inversion",
"hxc_part_type" : "exact",
})
print("be careful! Treating ensembles with nu_x=1.0 will break things")
#Setup inverter object
mol_solver = Pssolver(grid, Nmo_m, N_m)
part.inverter = Inverter(grid, mol_solver, { "AB_SYM" : True,
# "ENS_SPIN_SYM" : False,
"use_iterative" : False,
"invert_type" : "orbitalinvert",
"DISP" : True,
})
part.optPartition.isolated = True
part.scf({"disp" : True,
"alpha" : [0.6],
"e_tol" : 1e-8})
part.optPartition.isolated = False
part.scf({"disp" : True,
"alpha" : [0.6],
"max_iter" : 200,
"e_tol" : 2e-8,
"iterative" : False,
"continuing" : True})
be careful! Treating ensembles with nu_x=1.0 will break things
----> Begin SCF calculation for *Isolated* Fragments
Total Energy (a.u.) Inversion
__________________ ____________________________________
Iteration A B iters optimality res
___________________________________________________________________________________________
1 -8.62423 -8.62423 1.000e+00
2 -7.58300 -7.58300 1.553e-01
3 -7.37647 -7.37647 6.135e-02
4 -7.33997 -7.33997 2.884e-02
5 -7.33449 -7.33449 1.298e-02
6 -7.33432 -7.33432 5.837e-03
7 -7.33482 -7.33482 2.542e-03
8 -7.33498 -7.33498 1.233e-03
9 -7.33512 -7.33512 5.541e-04
10 -7.33518 -7.33518 2.491e-04
11 -7.33520 -7.33520 1.121e-04
12 -7.33521 -7.33521 5.070e-05
13 -7.33521 -7.33521 2.302e-05
14 -7.33522 -7.33522 1.051e-05
15 -7.33522 -7.33522 4.815e-06
16 -7.33522 -7.33522 2.211e-06
17 -7.33522 -7.33522 1.020e-06
18 -7.33522 -7.33522 4.716e-07
19 -7.33522 -7.33522 2.187e-07
20 -7.33522 -7.33522 1.017e-07
21 -7.33522 -7.33522 4.750e-08
22 -7.33522 -7.33522 2.224e-08
23 -7.33522 -7.33522 1.044e-08
24 -7.33522 -7.33522 4.909e-09
----> Begin SCF calculation for *Interacting* Fragments
Total Energy (a.u.) Inversion
__________________ ____________________________________
Iteration A B iters optimality res
___________________________________________________________________________________________
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 3.50204e+01 2.55710e-01 6.66134e-16
2 1.06722e-12 2.98091e-02 1.11022e-15
3 5.56514e-03 3.39313e-02 4.44089e-16
4 3.82194e-03 3.42071e-02 3.33067e-16
5 2.04850e-03 3.41334e-02 1.55431e-15
6 6.45043e-04 3.40713e-02 2.22045e-16
7 4.83325e-04 3.40410e-02 8.88178e-16
8 2.88263e-04 3.40319e-02 6.66134e-16
9 1.95020e-04 3.40325e-02 8.88178e-16
10 1.29188e-04 3.40358e-02 0.00000e+00
11 8.25086e-05 3.40388e-02 5.55112e-16
12 5.79957e-05 3.40406e-02 4.44089e-16
13 4.17533e-05 3.40413e-02 9.99201e-16
14 2.61697e-05 3.40414e-02 1.77636e-15
15 1.54112e-05 3.40412e-02 1.88738e-15
16 1.10793e-05 3.40410e-02 1.55431e-15
17 8.62757e-06 3.40408e-02 1.33227e-15
18 5.75556e-06 3.40407e-02 8.88178e-16
19 3.29707e-06 3.40407e-02 1.88738e-15
20 2.30929e-06 3.40406e-02 0.00000e+00
/mnt/c/Users/victo/Dropbox/PHD/cadmium/CADMium/CADMium/inverter/orbitalinvert.py:365: UserWarning:
Convergence not reached at maximum iteration
warnings.warn('\n Convergence not reached at maximum iteration')
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 3.50204e+01 2.55710e-01 6.66134e-16
2 1.06722e-12 2.98091e-02 1.11022e-15
3 5.56514e-03 3.39313e-02 4.44089e-16
4 3.82194e-03 3.42071e-02 3.33067e-16
5 2.04850e-03 3.41334e-02 1.55431e-15
6 6.45043e-04 3.40713e-02 2.22045e-16
7 4.83325e-04 3.40410e-02 8.88178e-16
8 2.88263e-04 3.40319e-02 6.66134e-16
9 1.95020e-04 3.40325e-02 8.88178e-16
10 1.29188e-04 3.40358e-02 0.00000e+00
11 8.25086e-05 3.40388e-02 5.55112e-16
12 5.79957e-05 3.40406e-02 4.44089e-16
13 4.17533e-05 3.40413e-02 9.99201e-16
14 2.61697e-05 3.40414e-02 1.77636e-15
15 1.54112e-05 3.40412e-02 1.88738e-15
16 1.10793e-05 3.40410e-02 1.55431e-15
17 8.62757e-06 3.40408e-02 1.33227e-15
18 5.75556e-06 3.40407e-02 8.88178e-16
19 3.29707e-06 3.40407e-02 1.88738e-15
20 2.30929e-06 3.40406e-02 0.00000e+00
1 -7.30861 -7.30861 20 +3.404e-02 +1.000e+00
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 2.30929e-06 4.08229e-02 0.00000e+00
2 1.63981e-02 3.51216e-02 1.77636e-15
3 4.93738e-03 3.51453e-02 1.55431e-15
4 3.46597e-03 3.48897e-02 1.77636e-15
5 2.21489e-03 3.47538e-02 7.77156e-16
6 1.45137e-03 3.46722e-02 1.55431e-15
7 8.43242e-04 3.46203e-02 1.44329e-15
8 6.31213e-04 3.45875e-02 7.77156e-16
9 5.36186e-04 3.45669e-02 1.66533e-15
10 4.53217e-04 3.45539e-02 6.66134e-16
11 3.81664e-04 3.45453e-02 0.00000e+00
12 3.20486e-04 3.45393e-02 8.88178e-16
13 2.68497e-04 3.45348e-02 7.77156e-16
14 2.24513e-04 3.45312e-02 1.55431e-15
15 1.87424e-04 3.45281e-02 1.33227e-15
16 1.61577e-04 3.45253e-02 8.88178e-16
17 1.47904e-04 3.45228e-02 2.22045e-16
18 1.35144e-04 3.45206e-02 1.11022e-15
19 1.23281e-04 3.45186e-02 2.22045e-16
20 1.12288e-04 3.45169e-02 0.00000e+00
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 2.30929e-06 4.08229e-02 0.00000e+00
2 1.63981e-02 3.51216e-02 1.77636e-15
3 4.93738e-03 3.51453e-02 1.55431e-15
4 3.46597e-03 3.48897e-02 1.77636e-15
5 2.21489e-03 3.47538e-02 7.77156e-16
6 1.45137e-03 3.46722e-02 1.55431e-15
7 8.43242e-04 3.46203e-02 1.44329e-15
8 6.31213e-04 3.45875e-02 7.77156e-16
9 5.36186e-04 3.45669e-02 1.66533e-15
10 4.53217e-04 3.45539e-02 6.66134e-16
11 3.81664e-04 3.45453e-02 0.00000e+00
12 3.20486e-04 3.45393e-02 8.88178e-16
13 2.68497e-04 3.45348e-02 7.77156e-16
14 2.24513e-04 3.45312e-02 1.55431e-15
15 1.87424e-04 3.45281e-02 1.33227e-15
16 1.61577e-04 3.45253e-02 8.88178e-16
17 1.47904e-04 3.45228e-02 2.22045e-16
18 1.35144e-04 3.45206e-02 1.11022e-15
19 1.23281e-04 3.45186e-02 2.22045e-16
20 1.12288e-04 3.45169e-02 0.00000e+00
2 -7.31509 -7.31509 20 +3.452e-02 +4.566e-02
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.12288e-04 3.70946e-02 0.00000e+00
2 4.70574e-03 3.43298e-02 1.88738e-15
3 6.66530e-03 3.36779e-02 8.88178e-16
4 4.07534e-03 3.33603e-02 6.66134e-16
5 2.31414e-03 3.32040e-02 2.22045e-16
6 1.91976e-03 3.31245e-02 0.00000e+00
7 1.62614e-03 3.30830e-02 2.66454e-15
8 1.52041e-03 3.30608e-02 2.22045e-16
9 1.21888e-03 3.30485e-02 4.44089e-16
10 8.71077e-04 3.30412e-02 9.99201e-16
11 5.65416e-04 3.30365e-02 2.22045e-16
12 3.35832e-04 3.30331e-02 0.00000e+00
13 2.05801e-04 3.30303e-02 1.66533e-15
14 1.63312e-04 3.30279e-02 1.11022e-16
15 1.25967e-04 3.30258e-02 1.77636e-15
16 1.12853e-04 3.30239e-02 7.77156e-16
17 9.75125e-05 3.30221e-02 5.32907e-15
18 8.18967e-05 3.30205e-02 1.88738e-15
19 6.81558e-05 3.30191e-02 1.88738e-15
20 6.52670e-05 3.30177e-02 1.11022e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.12288e-04 3.70946e-02 0.00000e+00
2 4.70574e-03 3.43298e-02 1.88738e-15
3 6.66530e-03 3.36779e-02 8.88178e-16
4 4.07534e-03 3.33603e-02 6.66134e-16
5 2.31414e-03 3.32040e-02 2.22045e-16
6 1.91976e-03 3.31245e-02 0.00000e+00
7 1.62614e-03 3.30830e-02 2.66454e-15
8 1.52041e-03 3.30608e-02 2.22045e-16
9 1.21888e-03 3.30485e-02 4.44089e-16
10 8.71077e-04 3.30412e-02 9.99201e-16
11 5.65416e-04 3.30365e-02 2.22045e-16
12 3.35832e-04 3.30331e-02 0.00000e+00
13 2.05801e-04 3.30303e-02 1.66533e-15
14 1.63312e-04 3.30279e-02 1.11022e-16
15 1.25967e-04 3.30258e-02 1.77636e-15
16 1.12853e-04 3.30239e-02 7.77156e-16
17 9.75125e-05 3.30221e-02 5.32907e-15
18 8.18967e-05 3.30205e-02 1.88738e-15
19 6.81558e-05 3.30191e-02 1.88738e-15
20 6.52670e-05 3.30177e-02 1.11022e-16
3 -7.33000 -7.33000 20 +3.302e-02 +2.906e-02
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 6.52670e-05 3.27020e-02 1.11022e-16
2 6.09602e-03 3.26822e-02 4.44089e-16
3 4.34288e-03 3.21415e-02 1.66533e-15
4 3.44706e-03 3.18263e-02 5.55112e-16
5 2.50769e-03 3.16500e-02 1.66533e-15
6 2.33528e-03 3.15531e-02 3.77476e-15
7 1.98041e-03 3.15007e-02 8.88178e-16
8 1.50644e-03 3.14730e-02 1.88738e-15
9 1.03219e-03 3.14590e-02 3.10862e-15
10 6.84622e-04 3.14524e-02 3.33067e-16
11 6.53820e-04 3.14499e-02 2.22045e-15
12 6.18484e-04 3.14497e-02 1.33227e-15
13 5.80818e-04 3.14507e-02 3.10862e-15
14 5.42337e-04 3.14524e-02 3.33067e-15
15 5.04076e-04 3.14546e-02 1.33227e-15
16 4.66731e-04 3.14570e-02 1.55431e-15
17 4.30761e-04 3.14595e-02 9.99201e-16
18 3.96459e-04 3.14622e-02 2.22045e-16
19 3.64001e-04 3.14648e-02 2.44249e-15
20 3.33478e-04 3.14675e-02 0.00000e+00
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 6.52670e-05 3.27020e-02 1.11022e-16
2 6.09602e-03 3.26822e-02 4.44089e-16
3 4.34288e-03 3.21415e-02 1.66533e-15
4 3.44706e-03 3.18263e-02 5.55112e-16
5 2.50769e-03 3.16500e-02 1.66533e-15
6 2.33528e-03 3.15531e-02 3.77476e-15
7 1.98041e-03 3.15007e-02 8.88178e-16
8 1.50644e-03 3.14730e-02 1.88738e-15
9 1.03219e-03 3.14590e-02 3.10862e-15
10 6.84622e-04 3.14524e-02 3.33067e-16
11 6.53820e-04 3.14499e-02 2.22045e-15
12 6.18484e-04 3.14497e-02 1.33227e-15
13 5.80818e-04 3.14507e-02 3.10862e-15
14 5.42337e-04 3.14524e-02 3.33067e-15
15 5.04076e-04 3.14546e-02 1.33227e-15
16 4.66731e-04 3.14570e-02 1.55431e-15
17 4.30761e-04 3.14595e-02 9.99201e-16
18 3.96459e-04 3.14622e-02 2.22045e-16
19 3.64001e-04 3.14648e-02 2.44249e-15
20 3.33478e-04 3.14675e-02 0.00000e+00
4 -7.33243 -7.33243 20 +3.147e-02 +2.544e-02
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 3.33478e-04 3.03701e-02 0.00000e+00
2 2.12301e-03 3.16236e-02 9.99201e-16
3 1.22079e-03 3.17381e-02 7.77156e-16
4 9.10054e-04 3.17577e-02 1.11022e-15
5 6.36184e-04 3.17586e-02 1.77636e-15
6 5.68660e-04 3.17544e-02 1.77636e-15
7 4.76056e-04 3.17493e-02 1.77636e-15
8 3.83687e-04 3.17448e-02 1.88738e-15
9 3.61975e-04 3.17414e-02 1.88738e-15
10 3.40307e-04 3.17391e-02 9.99201e-16
11 3.19099e-04 3.17377e-02 1.99840e-15
12 2.98589e-04 3.17370e-02 1.22125e-15
13 2.78911e-04 3.17369e-02 4.44089e-16
14 2.60140e-04 3.17372e-02 1.33227e-15
15 2.42309e-04 3.17378e-02 0.00000e+00
16 2.25431e-04 3.17385e-02 1.11022e-16
17 2.09499e-04 3.17394e-02 1.99840e-15
18 1.94498e-04 3.17402e-02 1.33227e-15
19 1.80404e-04 3.17411e-02 2.77556e-15
20 1.67186e-04 3.17420e-02 2.22045e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 3.33478e-04 3.03701e-02 0.00000e+00
2 2.12301e-03 3.16236e-02 9.99201e-16
3 1.22079e-03 3.17381e-02 7.77156e-16
4 9.10054e-04 3.17577e-02 1.11022e-15
5 6.36184e-04 3.17586e-02 1.77636e-15
6 5.68660e-04 3.17544e-02 1.77636e-15
7 4.76056e-04 3.17493e-02 1.77636e-15
8 3.83687e-04 3.17448e-02 1.88738e-15
9 3.61975e-04 3.17414e-02 1.88738e-15
10 3.40307e-04 3.17391e-02 9.99201e-16
11 3.19099e-04 3.17377e-02 1.99840e-15
12 2.98589e-04 3.17370e-02 1.22125e-15
13 2.78911e-04 3.17369e-02 4.44089e-16
14 2.60140e-04 3.17372e-02 1.33227e-15
15 2.42309e-04 3.17378e-02 0.00000e+00
16 2.25431e-04 3.17385e-02 1.11022e-16
17 2.09499e-04 3.17394e-02 1.99840e-15
18 1.94498e-04 3.17402e-02 1.33227e-15
19 1.80404e-04 3.17411e-02 2.77556e-15
20 1.67186e-04 3.17420e-02 2.22045e-16
5 -7.32765 -7.32765 20 +3.174e-02 +8.252e-03
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.67186e-04 3.15123e-02 2.22045e-16
2 2.02071e-03 3.18953e-02 3.33067e-16
3 2.53387e-03 3.21310e-02 1.33227e-15
4 1.28383e-03 3.22500e-02 7.77156e-16
5 9.45443e-04 3.23079e-02 2.44249e-15
6 8.86413e-04 3.23349e-02 1.33227e-15
7 7.22052e-04 3.23468e-02 0.00000e+00
8 5.07402e-04 3.23516e-02 2.22045e-15
9 3.08579e-04 3.23532e-02 1.99840e-15
10 2.11248e-04 3.23536e-02 2.99760e-15
11 1.85149e-04 3.23536e-02 1.11022e-15
12 1.56338e-04 3.23534e-02 6.66134e-16
13 1.35993e-04 3.23532e-02 8.88178e-16
14 1.17852e-04 3.23531e-02 1.55431e-15
15 1.01851e-04 3.23529e-02 0.00000e+00
16 8.78414e-05 3.23528e-02 1.22125e-15
17 7.56385e-05 3.23527e-02 0.00000e+00
18 6.50479e-05 3.23525e-02 2.22045e-15
19 5.58809e-05 3.23524e-02 4.21885e-15
20 4.79619e-05 3.23522e-02 1.77636e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.67186e-04 3.15123e-02 2.22045e-16
2 2.02071e-03 3.18953e-02 3.33067e-16
3 2.53387e-03 3.21310e-02 1.33227e-15
4 1.28383e-03 3.22500e-02 7.77156e-16
5 9.45443e-04 3.23079e-02 2.44249e-15
6 8.86413e-04 3.23349e-02 1.33227e-15
7 7.22052e-04 3.23468e-02 0.00000e+00
8 5.07402e-04 3.23516e-02 2.22045e-15
9 3.08579e-04 3.23532e-02 1.99840e-15
10 2.11248e-04 3.23536e-02 2.99760e-15
11 1.85149e-04 3.23536e-02 1.11022e-15
12 1.56338e-04 3.23534e-02 6.66134e-16
13 1.35993e-04 3.23532e-02 8.88178e-16
14 1.17852e-04 3.23531e-02 1.55431e-15
15 1.01851e-04 3.23529e-02 0.00000e+00
16 8.78414e-05 3.23528e-02 1.22125e-15
17 7.56385e-05 3.23527e-02 0.00000e+00
18 6.50479e-05 3.23525e-02 2.22045e-15
19 5.58809e-05 3.23524e-02 4.21885e-15
20 4.79619e-05 3.23522e-02 1.77636e-15
6 -7.32638 -7.32638 20 +3.235e-02 +1.087e-02
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.79619e-05 3.24919e-02 1.77636e-15
2 1.81187e-03 3.24719e-02 2.22045e-16
3 1.62554e-03 3.26576e-02 6.66134e-16
4 1.09488e-03 3.27565e-02 6.66134e-16
5 8.25164e-04 3.28052e-02 3.88578e-15
6 6.80390e-04 3.28274e-02 8.88178e-16
7 5.37952e-04 3.28361e-02 2.22045e-15
8 3.86801e-04 3.28385e-02 4.44089e-16
9 2.83188e-04 3.28381e-02 2.22045e-16
10 2.50800e-04 3.28367e-02 6.66134e-16
11 2.20342e-04 3.28349e-02 2.44249e-15
12 1.92497e-04 3.28332e-02 1.88738e-15
13 1.67504e-04 3.28316e-02 5.55112e-16
14 1.45342e-04 3.28302e-02 6.66134e-16
15 1.25852e-04 3.28289e-02 1.11022e-16
16 1.08809e-04 3.28277e-02 0.00000e+00
17 9.63945e-05 3.28265e-02 2.22045e-15
18 9.02214e-05 3.28255e-02 1.99840e-15
19 8.43410e-05 3.28245e-02 3.33067e-16
20 7.87568e-05 3.28237e-02 1.44329e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.79619e-05 3.24919e-02 1.77636e-15
2 1.81187e-03 3.24719e-02 2.22045e-16
3 1.62554e-03 3.26576e-02 6.66134e-16
4 1.09488e-03 3.27565e-02 6.66134e-16
5 8.25164e-04 3.28052e-02 3.88578e-15
6 6.80390e-04 3.28274e-02 8.88178e-16
7 5.37952e-04 3.28361e-02 2.22045e-15
8 3.86801e-04 3.28385e-02 4.44089e-16
9 2.83188e-04 3.28381e-02 2.22045e-16
10 2.50800e-04 3.28367e-02 6.66134e-16
11 2.20342e-04 3.28349e-02 2.44249e-15
12 1.92497e-04 3.28332e-02 1.88738e-15
13 1.67504e-04 3.28316e-02 5.55112e-16
14 1.45342e-04 3.28302e-02 6.66134e-16
15 1.25852e-04 3.28289e-02 1.11022e-16
16 1.08809e-04 3.28277e-02 0.00000e+00
17 9.63945e-05 3.28265e-02 2.22045e-15
18 9.02214e-05 3.28255e-02 1.99840e-15
19 8.43410e-05 3.28245e-02 3.33067e-16
20 7.87568e-05 3.28237e-02 1.44329e-15
7 -7.32843 -7.32843 20 +3.282e-02 +1.743e-03
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 7.87568e-05 3.27049e-02 1.44329e-15
2 6.84307e-04 3.28957e-02 1.11022e-16
3 7.06520e-04 3.30075e-02 0.00000e+00
4 4.82260e-04 3.30662e-02 2.66454e-15
5 3.52714e-04 3.30937e-02 6.66134e-16
6 2.97236e-04 3.31040e-02 1.55431e-15
7 2.84297e-04 3.31056e-02 5.55112e-16
8 2.65860e-04 3.31029e-02 1.77636e-15
9 2.44686e-04 3.30985e-02 8.88178e-16
10 2.22586e-04 3.30937e-02 4.44089e-16
11 2.00709e-04 3.30891e-02 7.77156e-16
12 1.79756e-04 3.30850e-02 8.88178e-16
13 1.67635e-04 3.30813e-02 0.00000e+00
14 1.57434e-04 3.30780e-02 1.99840e-15
15 1.47615e-04 3.30752e-02 1.33227e-15
16 1.38216e-04 3.30726e-02 5.55112e-16
17 1.29257e-04 3.30704e-02 4.44089e-16
18 1.20746e-04 3.30685e-02 1.55431e-15
19 1.12682e-04 3.30667e-02 1.11022e-15
20 1.05059e-04 3.30651e-02 7.77156e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 7.87568e-05 3.27049e-02 1.44329e-15
2 6.84307e-04 3.28957e-02 1.11022e-16
3 7.06520e-04 3.30075e-02 0.00000e+00
4 4.82260e-04 3.30662e-02 2.66454e-15
5 3.52714e-04 3.30937e-02 6.66134e-16
6 2.97236e-04 3.31040e-02 1.55431e-15
7 2.84297e-04 3.31056e-02 5.55112e-16
8 2.65860e-04 3.31029e-02 1.77636e-15
9 2.44686e-04 3.30985e-02 8.88178e-16
10 2.22586e-04 3.30937e-02 4.44089e-16
11 2.00709e-04 3.30891e-02 7.77156e-16
12 1.79756e-04 3.30850e-02 8.88178e-16
13 1.67635e-04 3.30813e-02 0.00000e+00
14 1.57434e-04 3.30780e-02 1.99840e-15
15 1.47615e-04 3.30752e-02 1.33227e-15
16 1.38216e-04 3.30726e-02 5.55112e-16
17 1.29257e-04 3.30704e-02 4.44089e-16
18 1.20746e-04 3.30685e-02 1.55431e-15
19 1.12682e-04 3.30667e-02 1.11022e-15
20 1.05059e-04 3.30651e-02 7.77156e-16
8 -7.32912 -7.32912 20 +3.307e-02 +4.253e-03
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.05059e-04 3.29080e-02 7.77156e-16
2 4.93515e-04 3.30772e-02 6.66134e-16
3 9.27718e-04 3.30957e-02 1.11022e-16
4 5.53864e-04 3.31055e-02 9.99201e-16
5 1.55060e-04 3.31097e-02 1.44329e-15
6 1.69861e-04 3.31101e-02 2.66454e-15
7 1.65917e-04 3.31082e-02 4.44089e-16
8 1.32740e-04 3.31053e-02 2.22045e-16
9 1.25983e-04 3.31019e-02 4.44089e-16
10 1.19168e-04 3.30985e-02 1.99840e-15
11 1.12415e-04 3.30954e-02 2.44249e-15
12 1.05798e-04 3.30925e-02 6.66134e-16
13 9.93712e-05 3.30900e-02 6.66134e-16
14 9.31687e-05 3.30879e-02 3.55271e-15
15 8.72146e-05 3.30860e-02 2.22045e-15
16 8.15242e-05 3.30843e-02 2.22045e-15
17 7.61059e-05 3.30829e-02 3.10862e-15
18 7.09633e-05 3.30816e-02 4.44089e-16
19 6.60960e-05 3.30805e-02 4.44089e-16
20 6.15005e-05 3.30795e-02 2.22045e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.05059e-04 3.29080e-02 7.77156e-16
2 4.93515e-04 3.30772e-02 6.66134e-16
3 9.27718e-04 3.30957e-02 1.11022e-16
4 5.53864e-04 3.31055e-02 9.99201e-16
5 1.55060e-04 3.31097e-02 1.44329e-15
6 1.69861e-04 3.31101e-02 2.66454e-15
7 1.65917e-04 3.31082e-02 4.44089e-16
8 1.32740e-04 3.31053e-02 2.22045e-16
9 1.25983e-04 3.31019e-02 4.44089e-16
10 1.19168e-04 3.30985e-02 1.99840e-15
11 1.12415e-04 3.30954e-02 2.44249e-15
12 1.05798e-04 3.30925e-02 6.66134e-16
13 9.93712e-05 3.30900e-02 6.66134e-16
14 9.31687e-05 3.30879e-02 3.55271e-15
15 8.72146e-05 3.30860e-02 2.22045e-15
16 8.15242e-05 3.30843e-02 2.22045e-15
17 7.61059e-05 3.30829e-02 3.10862e-15
18 7.09633e-05 3.30816e-02 4.44089e-16
19 6.60960e-05 3.30805e-02 4.44089e-16
20 6.15005e-05 3.30795e-02 2.22045e-15
9 -7.32818 -7.32818 20 +3.308e-02 +1.433e-03
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 6.15005e-05 3.31172e-02 2.22045e-15
2 3.57539e-04 3.30511e-02 4.44089e-16
3 3.43902e-04 3.30103e-02 5.55112e-16
4 1.94047e-04 3.29917e-02 1.44329e-15
5 1.60127e-04 3.29839e-02 1.11022e-15
6 1.34064e-04 3.29811e-02 2.66454e-15
7 1.08129e-04 3.29805e-02 0.00000e+00
8 7.66539e-05 3.29808e-02 2.44249e-15
9 5.08405e-05 3.29813e-02 2.22045e-16
10 4.56329e-05 3.29819e-02 1.11022e-15
11 4.05195e-05 3.29823e-02 4.44089e-16
12 3.57078e-05 3.29827e-02 6.66134e-16
13 3.12969e-05 3.29830e-02 1.66533e-15
14 2.73216e-05 3.29832e-02 1.11022e-15
15 2.37793e-05 3.29834e-02 1.33227e-15
16 2.06476e-05 3.29836e-02 4.44089e-16
17 1.78944e-05 3.29837e-02 1.99840e-15
18 1.54839e-05 3.29838e-02 1.11022e-16
19 1.33800e-05 3.29839e-02 0.00000e+00
20 1.15481e-05 3.29840e-02 3.33067e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 6.15005e-05 3.31172e-02 2.22045e-15
2 3.57539e-04 3.30511e-02 4.44089e-16
3 3.43902e-04 3.30103e-02 5.55112e-16
4 1.94047e-04 3.29917e-02 1.44329e-15
5 1.60127e-04 3.29839e-02 1.11022e-15
6 1.34064e-04 3.29811e-02 2.66454e-15
7 1.08129e-04 3.29805e-02 0.00000e+00
8 7.66539e-05 3.29808e-02 2.44249e-15
9 5.08405e-05 3.29813e-02 2.22045e-16
10 4.56329e-05 3.29819e-02 1.11022e-15
11 4.05195e-05 3.29823e-02 4.44089e-16
12 3.57078e-05 3.29827e-02 6.66134e-16
13 3.12969e-05 3.29830e-02 1.66533e-15
14 2.73216e-05 3.29832e-02 1.11022e-15
15 2.37793e-05 3.29834e-02 1.33227e-15
16 2.06476e-05 3.29836e-02 4.44089e-16
17 1.78944e-05 3.29837e-02 1.99840e-15
18 1.54839e-05 3.29838e-02 1.11022e-16
19 1.33800e-05 3.29839e-02 0.00000e+00
20 1.15481e-05 3.29840e-02 3.33067e-16
10 -7.32765 -7.32765 20 +3.298e-02 +1.848e-03
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.15481e-05 3.31001e-02 3.33067e-16
2 2.06304e-04 3.29544e-02 2.66454e-15
3 2.41270e-04 3.29099e-02 3.44169e-15
4 1.57426e-04 3.28887e-02 1.22125e-15
5 1.26658e-04 3.28797e-02 2.88658e-15
6 1.08053e-04 3.28769e-02 4.21885e-15
7 1.05634e-04 3.28772e-02 4.44089e-16
8 1.00548e-04 3.28788e-02 9.99201e-16
9 9.39175e-05 3.28809e-02 8.88178e-16
10 8.65133e-05 3.28831e-02 2.22045e-16
11 7.88539e-05 3.28851e-02 4.88498e-15
12 7.12789e-05 3.28868e-02 2.22045e-15
13 6.40035e-05 3.28884e-02 6.66134e-16
14 5.83923e-05 3.28897e-02 2.10942e-15
15 5.54569e-05 3.28909e-02 2.22045e-16
16 5.25253e-05 3.28919e-02 1.11022e-15
17 4.96284e-05 3.28928e-02 1.99840e-15
18 4.67899e-05 3.28936e-02 9.99201e-16
19 4.40277e-05 3.28943e-02 4.44089e-16
20 4.13553e-05 3.28950e-02 3.33067e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.15481e-05 3.31001e-02 3.33067e-16
2 2.06304e-04 3.29544e-02 2.66454e-15
3 2.41270e-04 3.29099e-02 3.44169e-15
4 1.57426e-04 3.28887e-02 1.22125e-15
5 1.26658e-04 3.28797e-02 2.88658e-15
6 1.08053e-04 3.28769e-02 4.21885e-15
7 1.05634e-04 3.28772e-02 4.44089e-16
8 1.00548e-04 3.28788e-02 9.99201e-16
9 9.39175e-05 3.28809e-02 8.88178e-16
10 8.65133e-05 3.28831e-02 2.22045e-16
11 7.88539e-05 3.28851e-02 4.88498e-15
12 7.12789e-05 3.28868e-02 2.22045e-15
13 6.40035e-05 3.28884e-02 6.66134e-16
14 5.83923e-05 3.28897e-02 2.10942e-15
15 5.54569e-05 3.28909e-02 2.22045e-16
16 5.25253e-05 3.28919e-02 1.11022e-15
17 4.96284e-05 3.28928e-02 1.99840e-15
18 4.67899e-05 3.28936e-02 9.99201e-16
19 4.40277e-05 3.28943e-02 4.44089e-16
20 4.13553e-05 3.28950e-02 3.33067e-15
11 -7.32802 -7.32802 20 +3.289e-02 +7.247e-04
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.13553e-05 3.29383e-02 3.33067e-15
2 1.25935e-04 3.28828e-02 1.11022e-16
3 2.39313e-04 3.28636e-02 1.33227e-15
4 1.48186e-04 3.28537e-02 8.88178e-16
5 9.36298e-05 3.28492e-02 5.10703e-15
6 9.23300e-05 3.28479e-02 1.11022e-16
7 8.95899e-05 3.28482e-02 4.44089e-16
8 8.60622e-05 3.28494e-02 1.11022e-15
9 8.21220e-05 3.28508e-02 1.66533e-15
10 7.79906e-05 3.28524e-02 0.00000e+00
11 7.38021e-05 3.28538e-02 4.44089e-16
12 6.96407e-05 3.28551e-02 1.11022e-15
13 6.55601e-05 3.28563e-02 2.55351e-15
14 6.15955e-05 3.28573e-02 1.99840e-15
15 5.77700e-05 3.28582e-02 4.44089e-16
16 5.40982e-05 3.28591e-02 1.11022e-15
17 5.05893e-05 3.28598e-02 1.99840e-15
18 4.72482e-05 3.28604e-02 1.55431e-15
19 4.40766e-05 3.28610e-02 1.33227e-15
20 4.10741e-05 3.28616e-02 1.88738e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.13553e-05 3.29383e-02 3.33067e-15
2 1.25935e-04 3.28828e-02 1.11022e-16
3 2.39313e-04 3.28636e-02 1.33227e-15
4 1.48186e-04 3.28537e-02 8.88178e-16
5 9.36298e-05 3.28492e-02 5.10703e-15
6 9.23300e-05 3.28479e-02 1.11022e-16
7 8.95899e-05 3.28482e-02 4.44089e-16
8 8.60622e-05 3.28494e-02 1.11022e-15
9 8.21220e-05 3.28508e-02 1.66533e-15
10 7.79906e-05 3.28524e-02 0.00000e+00
11 7.38021e-05 3.28538e-02 4.44089e-16
12 6.96407e-05 3.28551e-02 1.11022e-15
13 6.55601e-05 3.28563e-02 2.55351e-15
14 6.15955e-05 3.28573e-02 1.99840e-15
15 5.77700e-05 3.28582e-02 4.44089e-16
16 5.40982e-05 3.28591e-02 1.11022e-15
17 5.05893e-05 3.28598e-02 1.99840e-15
18 4.72482e-05 3.28604e-02 1.55431e-15
19 4.40766e-05 3.28610e-02 1.33227e-15
20 4.10741e-05 3.28616e-02 1.88738e-15
12 -7.32843 -7.32843 20 +3.286e-02 +5.879e-04
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.10741e-05 3.28337e-02 1.55431e-15
2 6.87177e-05 3.28646e-02 2.22045e-16
3 5.81620e-05 3.28680e-02 1.99840e-15
4 5.76604e-05 3.28685e-02 1.77636e-15
5 5.52348e-05 3.28685e-02 1.66533e-15
6 5.20051e-05 3.28685e-02 3.10862e-15
7 4.85127e-05 3.28685e-02 2.44249e-15
8 4.50201e-05 3.28686e-02 5.99520e-15
9 4.16520e-05 3.28688e-02 2.22045e-16
10 3.84644e-05 3.28691e-02 6.21725e-15
11 3.54785e-05 3.28693e-02 5.55112e-15
12 3.26981e-05 3.28696e-02 1.77636e-15
13 3.01183e-05 3.28698e-02 3.33067e-15
14 2.77300e-05 3.28701e-02 4.66294e-15
15 2.58090e-05 3.28703e-02 3.33067e-15
16 2.41328e-05 3.28705e-02 4.88498e-15
17 2.25544e-05 3.28707e-02 1.99840e-15
18 2.10699e-05 3.28709e-02 4.88498e-15
19 1.96749e-05 3.28711e-02 2.44249e-15
20 1.83650e-05 3.28713e-02 5.99520e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.10741e-05 3.28337e-02 1.55431e-15
2 6.87177e-05 3.28646e-02 2.22045e-16
3 5.81620e-05 3.28680e-02 1.99840e-15
4 5.76604e-05 3.28685e-02 1.77636e-15
5 5.52348e-05 3.28685e-02 1.66533e-15
6 5.20051e-05 3.28685e-02 3.10862e-15
7 4.85127e-05 3.28685e-02 2.44249e-15
8 4.50201e-05 3.28686e-02 5.99520e-15
9 4.16520e-05 3.28688e-02 2.22045e-16
10 3.84644e-05 3.28691e-02 6.21725e-15
11 3.54785e-05 3.28693e-02 5.55112e-15
12 3.26981e-05 3.28696e-02 1.77636e-15
13 3.01183e-05 3.28698e-02 3.33067e-15
14 2.77300e-05 3.28701e-02 4.66294e-15
15 2.58090e-05 3.28703e-02 3.33067e-15
16 2.41328e-05 3.28705e-02 4.88498e-15
17 2.25544e-05 3.28707e-02 1.99840e-15
18 2.10699e-05 3.28709e-02 4.88498e-15
19 1.96749e-05 3.28711e-02 2.44249e-15
20 1.83650e-05 3.28713e-02 5.99520e-15
13 -7.32840 -7.32840 20 +3.287e-02 +4.831e-04
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.83650e-05 3.28429e-02 6.21725e-15
2 5.12631e-05 3.28780e-02 6.66134e-16
3 5.26443e-05 3.28875e-02 1.99840e-15
4 3.22334e-05 3.28916e-02 4.44089e-16
5 2.65210e-05 3.28931e-02 9.99201e-16
6 2.61255e-05 3.28935e-02 1.22125e-15
7 2.52596e-05 3.28933e-02 2.44249e-15
8 2.37941e-05 3.28929e-02 4.44089e-16
9 2.20174e-05 3.28924e-02 1.88738e-15
10 2.01145e-05 3.28920e-02 1.11022e-16
11 1.82016e-05 3.28916e-02 8.88178e-16
12 1.63499e-05 3.28912e-02 3.33067e-16
13 1.46008e-05 3.28910e-02 1.11022e-15
14 1.29767e-05 3.28907e-02 2.22045e-16
15 1.14873e-05 3.28905e-02 2.55351e-15
16 1.01343e-05 3.28903e-02 6.66134e-16
17 8.91440e-06 3.28902e-02 0.00000e+00
18 7.82103e-06 3.28901e-02 4.44089e-16
19 7.03492e-06 3.28899e-02 8.88178e-16
20 6.63745e-06 3.28898e-02 8.88178e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.83650e-05 3.28429e-02 6.21725e-15
2 5.12631e-05 3.28780e-02 6.66134e-16
3 5.26443e-05 3.28875e-02 1.99840e-15
4 3.22334e-05 3.28916e-02 4.44089e-16
5 2.65210e-05 3.28931e-02 9.99201e-16
6 2.61255e-05 3.28935e-02 1.22125e-15
7 2.52596e-05 3.28933e-02 2.44249e-15
8 2.37941e-05 3.28929e-02 4.44089e-16
9 2.20174e-05 3.28924e-02 1.88738e-15
10 2.01145e-05 3.28920e-02 1.11022e-16
11 1.82016e-05 3.28916e-02 8.88178e-16
12 1.63499e-05 3.28912e-02 3.33067e-16
13 1.46008e-05 3.28910e-02 1.11022e-15
14 1.29767e-05 3.28907e-02 2.22045e-16
15 1.14873e-05 3.28905e-02 2.55351e-15
16 1.01343e-05 3.28903e-02 6.66134e-16
17 8.91440e-06 3.28902e-02 0.00000e+00
18 7.82103e-06 3.28901e-02 4.44089e-16
19 7.03492e-06 3.28899e-02 8.88178e-16
20 6.63745e-06 3.28898e-02 8.88178e-16
14 -7.32818 -7.32818 20 +3.289e-02 +1.406e-04
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 6.63745e-06 3.28876e-02 8.88178e-16
2 4.17167e-05 3.28936e-02 6.66134e-16
3 4.82133e-05 3.28994e-02 5.55112e-16
4 3.95938e-05 3.29024e-02 2.22045e-16
5 4.03162e-05 3.29036e-02 2.66454e-15
6 3.95098e-05 3.29039e-02 2.44249e-15
7 3.79339e-05 3.29037e-02 2.88658e-15
8 3.59966e-05 3.29033e-02 3.10862e-15
9 3.39177e-05 3.29029e-02 2.77556e-15
10 3.18157e-05 3.29024e-02 4.44089e-16
11 2.97539e-05 3.29020e-02 2.22045e-15
12 2.77660e-05 3.29016e-02 4.44089e-16
13 2.58687e-05 3.29012e-02 1.22125e-15
14 2.40696e-05 3.29009e-02 0.00000e+00
15 2.23714e-05 3.29006e-02 3.10862e-15
16 2.07734e-05 3.29004e-02 2.88658e-15
17 1.92733e-05 3.29002e-02 7.77156e-16
18 1.78679e-05 3.29000e-02 1.77636e-15
19 1.65533e-05 3.28998e-02 9.99201e-16
20 1.53255e-05 3.28996e-02 8.88178e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 6.63745e-06 3.28876e-02 8.88178e-16
2 4.17167e-05 3.28936e-02 6.66134e-16
3 4.82133e-05 3.28994e-02 5.55112e-16
4 3.95938e-05 3.29024e-02 2.22045e-16
5 4.03162e-05 3.29036e-02 2.66454e-15
6 3.95098e-05 3.29039e-02 2.44249e-15
7 3.79339e-05 3.29037e-02 2.88658e-15
8 3.59966e-05 3.29033e-02 3.10862e-15
9 3.39177e-05 3.29029e-02 2.77556e-15
10 3.18157e-05 3.29024e-02 4.44089e-16
11 2.97539e-05 3.29020e-02 2.22045e-15
12 2.77660e-05 3.29016e-02 4.44089e-16
13 2.58687e-05 3.29012e-02 1.22125e-15
14 2.40696e-05 3.29009e-02 0.00000e+00
15 2.23714e-05 3.29006e-02 3.10862e-15
16 2.07734e-05 3.29004e-02 2.88658e-15
17 1.92733e-05 3.29002e-02 7.77156e-16
18 1.78679e-05 3.29000e-02 1.77636e-15
19 1.65533e-05 3.28998e-02 9.99201e-16
20 1.53255e-05 3.28996e-02 8.88178e-16
15 -7.32810 -7.32810 20 +3.290e-02 +1.975e-04
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.53255e-05 3.29061e-02 8.88178e-16
2 2.88589e-05 3.29004e-02 4.44089e-16
3 3.43611e-05 3.29018e-02 7.77156e-16
4 3.58500e-05 3.29028e-02 0.00000e+00
5 3.53418e-05 3.29033e-02 8.88178e-16
6 3.38704e-05 3.29034e-02 1.99840e-15
7 3.19707e-05 3.29033e-02 0.00000e+00
8 2.99199e-05 3.29031e-02 9.99201e-16
9 2.78604e-05 3.29028e-02 1.33227e-15
10 2.58636e-05 3.29026e-02 4.44089e-16
11 2.39634e-05 3.29023e-02 8.88178e-16
12 2.21744e-05 3.29021e-02 2.22045e-16
13 2.05003e-05 3.29019e-02 0.00000e+00
14 1.89399e-05 3.29017e-02 8.88178e-16
15 1.74889e-05 3.29015e-02 2.33147e-15
16 1.61419e-05 3.29013e-02 4.44089e-16
17 1.48929e-05 3.29012e-02 1.99840e-15
18 1.37358e-05 3.29010e-02 1.33227e-15
19 1.26647e-05 3.29009e-02 1.77636e-15
20 1.16737e-05 3.29008e-02 3.33067e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.53255e-05 3.29061e-02 8.88178e-16
2 2.88589e-05 3.29004e-02 4.44089e-16
3 3.43611e-05 3.29018e-02 7.77156e-16
4 3.58500e-05 3.29028e-02 0.00000e+00
5 3.53418e-05 3.29033e-02 8.88178e-16
6 3.38704e-05 3.29034e-02 1.99840e-15
7 3.19707e-05 3.29033e-02 0.00000e+00
8 2.99199e-05 3.29031e-02 9.99201e-16
9 2.78604e-05 3.29028e-02 1.33227e-15
10 2.58636e-05 3.29026e-02 4.44089e-16
11 2.39634e-05 3.29023e-02 8.88178e-16
12 2.21744e-05 3.29021e-02 2.22045e-16
13 2.05003e-05 3.29019e-02 0.00000e+00
14 1.89399e-05 3.29017e-02 8.88178e-16
15 1.74889e-05 3.29015e-02 2.33147e-15
16 1.61419e-05 3.29013e-02 4.44089e-16
17 1.48929e-05 3.29012e-02 1.99840e-15
18 1.37358e-05 3.29010e-02 1.33227e-15
19 1.26647e-05 3.29009e-02 1.77636e-15
20 1.16737e-05 3.29008e-02 3.33067e-16
16 -7.32816 -7.32816 20 +3.290e-02 +3.663e-05
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.16737e-05 3.29023e-02 5.55112e-16
2 1.55213e-05 3.29002e-02 5.55112e-16
3 1.72207e-05 3.28996e-02 3.10862e-15
4 1.74563e-05 3.28994e-02 2.22045e-16
5 1.69829e-05 3.28994e-02 2.22045e-16
6 1.61842e-05 3.28993e-02 3.77476e-15
7 1.52550e-05 3.28993e-02 1.22125e-15
8 1.42932e-05 3.28993e-02 6.66134e-16
9 1.33474e-05 3.28992e-02 3.33067e-16
10 1.24403e-05 3.28992e-02 3.44169e-15
11 1.15819e-05 3.28991e-02 4.32987e-15
12 1.07753e-05 3.28990e-02 4.66294e-15
13 1.00206e-05 3.28990e-02 1.55431e-15
14 9.31596e-06 3.28989e-02 5.44009e-15
15 8.65900e-06 3.28988e-02 8.88178e-16
16 8.04700e-06 3.28988e-02 1.66533e-15
17 7.47717e-06 3.28987e-02 1.99840e-15
18 6.94680e-06 3.28987e-02 3.10862e-15
19 6.45330e-06 3.28986e-02 2.33147e-15
20 5.99419e-06 3.28986e-02 6.66134e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.16737e-05 3.29023e-02 5.55112e-16
2 1.55213e-05 3.29002e-02 5.55112e-16
3 1.72207e-05 3.28996e-02 3.10862e-15
4 1.74563e-05 3.28994e-02 2.22045e-16
5 1.69829e-05 3.28994e-02 2.22045e-16
6 1.61842e-05 3.28993e-02 3.77476e-15
7 1.52550e-05 3.28993e-02 1.22125e-15
8 1.42932e-05 3.28993e-02 6.66134e-16
9 1.33474e-05 3.28992e-02 3.33067e-16
10 1.24403e-05 3.28992e-02 3.44169e-15
11 1.15819e-05 3.28991e-02 4.32987e-15
12 1.07753e-05 3.28990e-02 4.66294e-15
13 1.00206e-05 3.28990e-02 1.55431e-15
14 9.31596e-06 3.28989e-02 5.44009e-15
15 8.65900e-06 3.28988e-02 8.88178e-16
16 8.04700e-06 3.28988e-02 1.66533e-15
17 7.47717e-06 3.28987e-02 1.99840e-15
18 6.94680e-06 3.28987e-02 3.10862e-15
19 6.45330e-06 3.28986e-02 2.33147e-15
20 5.99419e-06 3.28986e-02 6.66134e-16
17 -7.32822 -7.32822 20 +3.290e-02 +6.886e-05
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 5.99419e-06 3.28972e-02 3.33067e-16
2 1.01094e-05 3.28978e-02 3.21965e-15
3 1.12052e-05 3.28968e-02 2.88658e-15
4 8.61102e-06 3.28962e-02 1.33227e-15
5 7.12177e-06 3.28960e-02 1.11022e-15
6 7.15069e-06 3.28960e-02 1.11022e-15
7 6.95264e-06 3.28960e-02 4.44089e-16
8 6.64258e-06 3.28961e-02 2.22045e-16
9 6.28219e-06 3.28962e-02 1.11022e-16
10 5.90453e-06 3.28962e-02 2.22045e-16
11 5.52729e-06 3.28963e-02 1.77636e-15
12 5.15986e-06 3.28963e-02 2.77556e-15
13 4.80711e-06 3.28964e-02 1.55431e-15
14 4.47142e-06 3.28964e-02 0.00000e+00
15 4.15379e-06 3.28965e-02 1.77636e-15
16 3.85445e-06 3.28965e-02 4.44089e-16
17 3.57317e-06 3.28965e-02 3.10862e-15
18 3.30949e-06 3.28966e-02 8.88178e-16
19 3.06277e-06 3.28966e-02 6.66134e-16
20 2.83230e-06 3.28966e-02 0.00000e+00
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 5.99419e-06 3.28972e-02 3.33067e-16
2 1.01094e-05 3.28978e-02 3.21965e-15
3 1.12052e-05 3.28968e-02 2.88658e-15
4 8.61102e-06 3.28962e-02 1.33227e-15
5 7.12177e-06 3.28960e-02 1.11022e-15
6 7.15069e-06 3.28960e-02 1.11022e-15
7 6.95264e-06 3.28960e-02 4.44089e-16
8 6.64258e-06 3.28961e-02 2.22045e-16
9 6.28219e-06 3.28962e-02 1.11022e-16
10 5.90453e-06 3.28962e-02 2.22045e-16
11 5.52729e-06 3.28963e-02 1.77636e-15
12 5.15986e-06 3.28963e-02 2.77556e-15
13 4.80711e-06 3.28964e-02 1.55431e-15
14 4.47142e-06 3.28964e-02 0.00000e+00
15 4.15379e-06 3.28965e-02 1.77636e-15
16 3.85445e-06 3.28965e-02 4.44089e-16
17 3.57317e-06 3.28965e-02 3.10862e-15
18 3.30949e-06 3.28966e-02 8.88178e-16
19 3.06277e-06 3.28966e-02 6.66134e-16
20 2.83230e-06 3.28966e-02 0.00000e+00
18 -7.32822 -7.32822 20 +3.290e-02 +2.565e-05
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 2.83230e-06 3.28967e-02 2.22045e-16
2 9.91889e-06 3.28961e-02 1.55431e-15
3 1.30524e-05 3.28953e-02 1.99840e-15
4 1.41552e-05 3.28949e-02 1.66533e-15
5 1.42236e-05 3.28947e-02 1.11022e-15
6 1.37779e-05 3.28947e-02 2.22045e-15
7 1.30907e-05 3.28948e-02 8.88178e-16
8 1.23044e-05 3.28949e-02 4.21885e-15
9 1.14929e-05 3.28950e-02 1.77636e-15
10 1.06940e-05 3.28951e-02 1.11022e-15
11 9.92660e-06 3.28953e-02 2.22045e-16
12 9.19927e-06 3.28954e-02 8.88178e-16
13 8.51535e-06 3.28954e-02 1.55431e-15
14 7.87535e-06 3.28955e-02 7.77156e-16
15 7.27832e-06 3.28956e-02 3.33067e-15
16 6.72256e-06 3.28957e-02 0.00000e+00
17 6.20602e-06 3.28957e-02 8.88178e-16
18 5.72651e-06 3.28958e-02 1.99840e-15
19 5.28181e-06 3.28958e-02 4.44089e-16
20 4.86973e-06 3.28959e-02 1.22125e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 2.83230e-06 3.28967e-02 2.22045e-16
2 9.91889e-06 3.28961e-02 1.55431e-15
3 1.30524e-05 3.28953e-02 1.99840e-15
4 1.41552e-05 3.28949e-02 1.66533e-15
5 1.42236e-05 3.28947e-02 1.11022e-15
6 1.37779e-05 3.28947e-02 2.22045e-15
7 1.30907e-05 3.28948e-02 8.88178e-16
8 1.23044e-05 3.28949e-02 4.21885e-15
9 1.14929e-05 3.28950e-02 1.77636e-15
10 1.06940e-05 3.28951e-02 1.11022e-15
11 9.92660e-06 3.28953e-02 2.22045e-16
12 9.19927e-06 3.28954e-02 8.88178e-16
13 8.51535e-06 3.28954e-02 1.55431e-15
14 7.87535e-06 3.28955e-02 7.77156e-16
15 7.27832e-06 3.28956e-02 3.33067e-15
16 6.72256e-06 3.28957e-02 0.00000e+00
17 6.20602e-06 3.28957e-02 8.88178e-16
18 5.72651e-06 3.28958e-02 1.99840e-15
19 5.28181e-06 3.28958e-02 4.44089e-16
20 4.86973e-06 3.28959e-02 1.22125e-15
19 -7.32821 -7.32821 20 +3.290e-02 +2.223e-05
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.86973e-06 3.28970e-02 1.22125e-15
2 8.68148e-06 3.28957e-02 3.55271e-15
3 1.02238e-05 3.28954e-02 2.22045e-16
4 1.06141e-05 3.28953e-02 0.00000e+00
5 1.04308e-05 3.28953e-02 1.33227e-15
6 9.97345e-06 3.28953e-02 2.44249e-15
7 9.45327e-06 3.28954e-02 1.99840e-15
8 8.93129e-06 3.28955e-02 2.44249e-15
9 8.39830e-06 3.28955e-02 6.66134e-16
10 7.87525e-06 3.28956e-02 3.55271e-15
11 7.37223e-06 3.28957e-02 2.44249e-15
12 6.89374e-06 3.28958e-02 7.77156e-16
13 6.44139e-06 3.28959e-02 1.22125e-15
14 6.01530e-06 3.28959e-02 1.44329e-15
15 5.61485e-06 3.28960e-02 1.55431e-15
16 5.23906e-06 3.28960e-02 1.22125e-15
17 4.88676e-06 3.28961e-02 1.99840e-15
18 4.55675e-06 3.28961e-02 1.11022e-16
19 4.24782e-06 3.28962e-02 8.88178e-16
20 3.95878e-06 3.28962e-02 4.44089e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.86973e-06 3.28970e-02 1.22125e-15
2 8.68148e-06 3.28957e-02 3.55271e-15
3 1.02238e-05 3.28954e-02 2.22045e-16
4 1.06141e-05 3.28953e-02 0.00000e+00
5 1.04308e-05 3.28953e-02 1.33227e-15
6 9.97345e-06 3.28953e-02 2.44249e-15
7 9.45327e-06 3.28954e-02 1.99840e-15
8 8.93129e-06 3.28955e-02 2.44249e-15
9 8.39830e-06 3.28955e-02 6.66134e-16
10 7.87525e-06 3.28956e-02 3.55271e-15
11 7.37223e-06 3.28957e-02 2.44249e-15
12 6.89374e-06 3.28958e-02 7.77156e-16
13 6.44139e-06 3.28959e-02 1.22125e-15
14 6.01530e-06 3.28959e-02 1.44329e-15
15 5.61485e-06 3.28960e-02 1.55431e-15
16 5.23906e-06 3.28960e-02 1.22125e-15
17 4.88676e-06 3.28961e-02 1.99840e-15
18 4.55675e-06 3.28961e-02 1.11022e-16
19 4.24782e-06 3.28962e-02 8.88178e-16
20 3.95878e-06 3.28962e-02 4.44089e-16
20 -7.32820 -7.32820 20 +3.290e-02 +1.124e-05
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 3.95878e-06 3.28965e-02 8.88178e-16
2 5.31948e-06 3.28963e-02 0.00000e+00
3 5.79106e-06 3.28965e-02 1.77636e-15
4 5.81849e-06 3.28965e-02 1.99840e-15
5 5.63103e-06 3.28965e-02 1.33227e-15
6 5.34627e-06 3.28966e-02 2.88658e-15
7 5.02416e-06 3.28966e-02 8.88178e-16
8 4.69492e-06 3.28966e-02 4.44089e-16
9 4.37339e-06 3.28966e-02 2.22045e-15
10 4.06653e-06 3.28967e-02 2.22045e-15
11 3.77721e-06 3.28967e-02 6.66134e-16
12 3.50625e-06 3.28967e-02 1.11022e-15
13 3.25345e-06 3.28967e-02 2.22045e-15
14 3.01808e-06 3.28967e-02 1.99840e-15
15 2.79923e-06 3.28968e-02 0.00000e+00
16 2.59589e-06 3.28968e-02 3.55271e-15
17 2.40706e-06 3.28968e-02 5.55112e-16
18 2.23176e-06 3.28968e-02 6.66134e-16
19 2.06905e-06 3.28968e-02 8.88178e-16
20 1.91807e-06 3.28968e-02 2.22045e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 3.95878e-06 3.28965e-02 8.88178e-16
2 5.31948e-06 3.28963e-02 0.00000e+00
3 5.79106e-06 3.28965e-02 1.77636e-15
4 5.81849e-06 3.28965e-02 1.99840e-15
5 5.63103e-06 3.28965e-02 1.33227e-15
6 5.34627e-06 3.28966e-02 2.88658e-15
7 5.02416e-06 3.28966e-02 8.88178e-16
8 4.69492e-06 3.28966e-02 4.44089e-16
9 4.37339e-06 3.28966e-02 2.22045e-15
10 4.06653e-06 3.28967e-02 2.22045e-15
11 3.77721e-06 3.28967e-02 6.66134e-16
12 3.50625e-06 3.28967e-02 1.11022e-15
13 3.25345e-06 3.28967e-02 2.22045e-15
14 3.01808e-06 3.28967e-02 1.99840e-15
15 2.79923e-06 3.28968e-02 0.00000e+00
16 2.59589e-06 3.28968e-02 3.55271e-15
17 2.40706e-06 3.28968e-02 5.55112e-16
18 2.23176e-06 3.28968e-02 6.66134e-16
19 2.06905e-06 3.28968e-02 8.88178e-16
20 1.91807e-06 3.28968e-02 2.22045e-15
21 -7.32820 -7.32820 20 +3.290e-02 +8.325e-06
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.91807e-06 3.28963e-02 2.22045e-15
2 1.64887e-06 3.28970e-02 1.33227e-15
3 2.70746e-06 3.28972e-02 1.99840e-15
4 3.15523e-06 3.28973e-02 0.00000e+00
5 3.26776e-06 3.28974e-02 1.33227e-15
6 3.21107e-06 3.28974e-02 3.33067e-16
7 3.07242e-06 3.28973e-02 1.99840e-15
8 2.89749e-06 3.28973e-02 3.10862e-15
9 2.71007e-06 3.28973e-02 4.44089e-16
10 2.52237e-06 3.28973e-02 1.99840e-15
11 2.34051e-06 3.28972e-02 4.44089e-16
12 2.16741e-06 3.28972e-02 8.88178e-16
13 2.00431e-06 3.28972e-02 6.66134e-16
14 1.85155e-06 3.28972e-02 0.00000e+00
15 1.70902e-06 3.28972e-02 3.33067e-16
16 1.57637e-06 3.28972e-02 0.00000e+00
17 1.45314e-06 3.28972e-02 0.00000e+00
18 1.33882e-06 3.28971e-02 1.77636e-15
19 1.23288e-06 3.28971e-02 1.66533e-15
20 1.13480e-06 3.28971e-02 8.88178e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.91807e-06 3.28963e-02 2.22045e-15
2 1.64887e-06 3.28970e-02 1.33227e-15
3 2.70746e-06 3.28972e-02 1.99840e-15
4 3.15523e-06 3.28973e-02 0.00000e+00
5 3.26776e-06 3.28974e-02 1.33227e-15
6 3.21107e-06 3.28974e-02 3.33067e-16
7 3.07242e-06 3.28973e-02 1.99840e-15
8 2.89749e-06 3.28973e-02 3.10862e-15
9 2.71007e-06 3.28973e-02 4.44089e-16
10 2.52237e-06 3.28973e-02 1.99840e-15
11 2.34051e-06 3.28972e-02 4.44089e-16
12 2.16741e-06 3.28972e-02 8.88178e-16
13 2.00431e-06 3.28972e-02 6.66134e-16
14 1.85155e-06 3.28972e-02 0.00000e+00
15 1.70902e-06 3.28972e-02 3.33067e-16
16 1.57637e-06 3.28972e-02 0.00000e+00
17 1.45314e-06 3.28972e-02 0.00000e+00
18 1.33882e-06 3.28971e-02 1.77636e-15
19 1.23288e-06 3.28971e-02 1.66533e-15
20 1.13480e-06 3.28971e-02 8.88178e-16
22 -7.32820 -7.32820 20 +3.290e-02 +6.107e-06
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.13480e-06 3.28968e-02 8.88178e-16
2 3.43480e-06 3.28972e-02 1.99840e-15
3 4.42793e-06 3.28973e-02 2.44249e-15
4 4.75174e-06 3.28974e-02 1.11022e-15
5 4.73850e-06 3.28974e-02 3.55271e-15
6 4.56130e-06 3.28973e-02 3.33067e-15
7 4.31006e-06 3.28973e-02 2.22045e-15
8 4.03122e-06 3.28973e-02 4.66294e-15
9 3.74847e-06 3.28972e-02 6.66134e-16
10 3.47358e-06 3.28972e-02 0.00000e+00
11 3.21209e-06 3.28972e-02 3.55271e-15
12 2.96630e-06 3.28971e-02 2.22045e-16
13 2.73684e-06 3.28971e-02 8.88178e-16
14 2.52351e-06 3.28971e-02 1.33227e-15
15 2.32567e-06 3.28971e-02 2.66454e-15
16 2.14249e-06 3.28970e-02 2.22045e-16
17 1.97308e-06 3.28970e-02 3.10862e-15
18 1.81653e-06 3.28970e-02 8.88178e-16
19 1.67197e-06 3.28970e-02 1.11022e-16
20 1.53853e-06 3.28970e-02 3.33067e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.13480e-06 3.28968e-02 8.88178e-16
2 3.43480e-06 3.28972e-02 1.99840e-15
3 4.42793e-06 3.28973e-02 2.44249e-15
4 4.75174e-06 3.28974e-02 1.11022e-15
5 4.73850e-06 3.28974e-02 3.55271e-15
6 4.56130e-06 3.28973e-02 3.33067e-15
7 4.31006e-06 3.28973e-02 2.22045e-15
8 4.03122e-06 3.28973e-02 4.66294e-15
9 3.74847e-06 3.28972e-02 6.66134e-16
10 3.47358e-06 3.28972e-02 0.00000e+00
11 3.21209e-06 3.28972e-02 3.55271e-15
12 2.96630e-06 3.28971e-02 2.22045e-16
13 2.73684e-06 3.28971e-02 8.88178e-16
14 2.52351e-06 3.28971e-02 1.33227e-15
15 2.32567e-06 3.28971e-02 2.66454e-15
16 2.14249e-06 3.28970e-02 2.22045e-16
17 1.97308e-06 3.28970e-02 3.10862e-15
18 1.81653e-06 3.28970e-02 8.88178e-16
19 1.67197e-06 3.28970e-02 1.11022e-16
20 1.53853e-06 3.28970e-02 3.33067e-15
23 -7.32820 -7.32820 20 +3.290e-02 +2.297e-06
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.53853e-06 3.28970e-02 3.33067e-15
2 2.97810e-06 3.28970e-02 1.99840e-15
3 3.59925e-06 3.28969e-02 3.55271e-15
4 3.78123e-06 3.28969e-02 2.66454e-15
5 3.74468e-06 3.28969e-02 4.44089e-16
6 3.60334e-06 3.28969e-02 1.55431e-15
7 3.41569e-06 3.28969e-02 2.22045e-15
8 3.21156e-06 3.28969e-02 8.88178e-16
9 3.00598e-06 3.28968e-02 1.99840e-15
10 2.80632e-06 3.28968e-02 1.11022e-15
11 2.61596e-06 3.28968e-02 3.55271e-15
12 2.43629e-06 3.28968e-02 5.99520e-15
13 2.26764e-06 3.28967e-02 1.11022e-15
14 2.10983e-06 3.28967e-02 2.22045e-15
15 1.96244e-06 3.28967e-02 1.33227e-15
16 1.82493e-06 3.28967e-02 1.55431e-15
17 1.69674e-06 3.28967e-02 8.88178e-16
18 1.57730e-06 3.28967e-02 2.44249e-15
19 1.46604e-06 3.28967e-02 1.33227e-15
20 1.36244e-06 3.28966e-02 2.22045e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.53853e-06 3.28970e-02 3.33067e-15
2 2.97810e-06 3.28970e-02 1.99840e-15
3 3.59925e-06 3.28969e-02 3.55271e-15
4 3.78123e-06 3.28969e-02 2.66454e-15
5 3.74468e-06 3.28969e-02 4.44089e-16
6 3.60334e-06 3.28969e-02 1.55431e-15
7 3.41569e-06 3.28969e-02 2.22045e-15
8 3.21156e-06 3.28969e-02 8.88178e-16
9 3.00598e-06 3.28968e-02 1.99840e-15
10 2.80632e-06 3.28968e-02 1.11022e-15
11 2.61596e-06 3.28968e-02 3.55271e-15
12 2.43629e-06 3.28968e-02 5.99520e-15
13 2.26764e-06 3.28967e-02 1.11022e-15
14 2.10983e-06 3.28967e-02 2.22045e-15
15 1.96244e-06 3.28967e-02 1.33227e-15
16 1.82493e-06 3.28967e-02 1.55431e-15
17 1.69674e-06 3.28967e-02 8.88178e-16
18 1.57730e-06 3.28967e-02 2.44249e-15
19 1.46604e-06 3.28967e-02 1.33227e-15
20 1.36244e-06 3.28966e-02 2.22045e-16
24 -7.32820 -7.32820 20 +3.290e-02 +3.049e-06
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.36244e-06 3.28968e-02 2.22045e-16
2 1.68753e-06 3.28966e-02 2.66454e-15
3 1.78318e-06 3.28966e-02 1.11022e-15
4 1.76534e-06 3.28965e-02 2.66454e-15
5 1.69359e-06 3.28965e-02 2.22045e-16
6 1.59844e-06 3.28965e-02 2.44249e-15
7 1.49540e-06 3.28965e-02 1.11022e-15
8 1.39224e-06 3.28965e-02 4.44089e-16
9 1.29270e-06 3.28965e-02 2.22045e-15
10 1.19846e-06 3.28965e-02 1.44329e-15
11 1.11014e-06 3.28965e-02 6.66134e-16
12 1.02784e-06 3.28965e-02 2.66454e-15
13 9.51374e-07 3.28965e-02 2.22045e-15
14 8.80464e-07 3.28965e-02 1.55431e-15
15 8.14768e-07 3.28965e-02 7.77156e-16
16 7.59647e-07 3.28965e-02 2.44249e-15
17 7.11081e-07 3.28965e-02 2.22045e-16
18 6.65572e-07 3.28965e-02 0.00000e+00
19 6.22938e-07 3.28965e-02 1.55431e-15
20 5.83001e-07 3.28965e-02 3.33067e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.36244e-06 3.28968e-02 2.22045e-16
2 1.68753e-06 3.28966e-02 2.66454e-15
3 1.78318e-06 3.28966e-02 1.11022e-15
4 1.76534e-06 3.28965e-02 2.66454e-15
5 1.69359e-06 3.28965e-02 2.22045e-16
6 1.59844e-06 3.28965e-02 2.44249e-15
7 1.49540e-06 3.28965e-02 1.11022e-15
8 1.39224e-06 3.28965e-02 4.44089e-16
9 1.29270e-06 3.28965e-02 2.22045e-15
10 1.19846e-06 3.28965e-02 1.44329e-15
11 1.11014e-06 3.28965e-02 6.66134e-16
12 1.02784e-06 3.28965e-02 2.66454e-15
13 9.51374e-07 3.28965e-02 2.22045e-15
14 8.80464e-07 3.28965e-02 1.55431e-15
15 8.14768e-07 3.28965e-02 7.77156e-16
16 7.59647e-07 3.28965e-02 2.44249e-15
17 7.11081e-07 3.28965e-02 2.22045e-16
18 6.65572e-07 3.28965e-02 0.00000e+00
19 6.22938e-07 3.28965e-02 1.55431e-15
20 5.83001e-07 3.28965e-02 3.33067e-15
25 -7.32820 -7.32820 20 +3.290e-02 +7.707e-07
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 5.83001e-07 3.28965e-02 3.33067e-15
2 7.43514e-07 3.28964e-02 1.99840e-15
3 1.11890e-06 3.28964e-02 3.10862e-15
4 1.25851e-06 3.28964e-02 2.22045e-15
5 1.27866e-06 3.28964e-02 2.66454e-15
6 1.24006e-06 3.28964e-02 1.22125e-15
7 1.17432e-06 3.28964e-02 1.11022e-15
8 1.09778e-06 3.28964e-02 1.33227e-15
9 1.01878e-06 3.28964e-02 2.22045e-15
10 9.41488e-07 3.28964e-02 1.55431e-15
11 8.67862e-07 3.28964e-02 8.88178e-16
12 7.98743e-07 3.28964e-02 6.66134e-16
13 7.34381e-07 3.28964e-02 1.22125e-15
14 6.74732e-07 3.28965e-02 1.55431e-15
15 6.19611e-07 3.28965e-02 1.33227e-15
16 5.68764e-07 3.28965e-02 1.77636e-15
17 5.21917e-07 3.28965e-02 1.11022e-16
18 4.78790e-07 3.28965e-02 3.10862e-15
19 4.39113e-07 3.28965e-02 1.55431e-15
20 4.02630e-07 3.28965e-02 1.11022e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 5.83001e-07 3.28965e-02 3.33067e-15
2 7.43514e-07 3.28964e-02 1.99840e-15
3 1.11890e-06 3.28964e-02 3.10862e-15
4 1.25851e-06 3.28964e-02 2.22045e-15
5 1.27866e-06 3.28964e-02 2.66454e-15
6 1.24006e-06 3.28964e-02 1.22125e-15
7 1.17432e-06 3.28964e-02 1.11022e-15
8 1.09778e-06 3.28964e-02 1.33227e-15
9 1.01878e-06 3.28964e-02 2.22045e-15
10 9.41488e-07 3.28964e-02 1.55431e-15
11 8.67862e-07 3.28964e-02 8.88178e-16
12 7.98743e-07 3.28964e-02 6.66134e-16
13 7.34381e-07 3.28964e-02 1.22125e-15
14 6.74732e-07 3.28965e-02 1.55431e-15
15 6.19611e-07 3.28965e-02 1.33227e-15
16 5.68764e-07 3.28965e-02 1.77636e-15
17 5.21917e-07 3.28965e-02 1.11022e-16
18 4.78790e-07 3.28965e-02 3.10862e-15
19 4.39113e-07 3.28965e-02 1.55431e-15
20 4.02630e-07 3.28965e-02 1.11022e-15
26 -7.32820 -7.32820 20 +3.290e-02 +1.313e-06
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.02630e-07 3.28964e-02 1.11022e-15
2 1.09231e-06 3.28965e-02 2.44249e-15
3 1.38273e-06 3.28965e-02 3.33067e-15
4 1.47038e-06 3.28965e-02 2.44249e-15
5 1.46769e-06 3.28965e-02 1.77636e-15
6 1.42586e-06 3.28965e-02 8.88178e-16
7 1.35909e-06 3.28965e-02 8.88178e-16
8 1.28229e-06 3.28965e-02 2.88658e-15
9 1.20302e-06 3.28965e-02 3.77476e-15
10 1.12504e-06 3.28965e-02 3.33067e-15
11 1.05015e-06 3.28965e-02 5.55112e-16
12 9.79141e-07 3.28966e-02 2.44249e-15
13 9.12273e-07 3.28966e-02 3.55271e-15
14 8.49556e-07 3.28966e-02 6.66134e-16
15 7.90869e-07 3.28966e-02 2.88658e-15
16 7.36030e-07 3.28966e-02 3.10862e-15
17 6.84833e-07 3.28966e-02 1.33227e-15
18 6.37067e-07 3.28966e-02 1.11022e-15
19 5.92521e-07 3.28966e-02 2.22045e-16
20 5.50994e-07 3.28966e-02 8.88178e-16
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.02630e-07 3.28964e-02 1.11022e-15
2 1.09231e-06 3.28965e-02 2.44249e-15
3 1.38273e-06 3.28965e-02 3.33067e-15
4 1.47038e-06 3.28965e-02 2.44249e-15
5 1.46769e-06 3.28965e-02 1.77636e-15
6 1.42586e-06 3.28965e-02 8.88178e-16
7 1.35909e-06 3.28965e-02 8.88178e-16
8 1.28229e-06 3.28965e-02 2.88658e-15
9 1.20302e-06 3.28965e-02 3.77476e-15
10 1.12504e-06 3.28965e-02 3.33067e-15
11 1.05015e-06 3.28965e-02 5.55112e-16
12 9.79141e-07 3.28966e-02 2.44249e-15
13 9.12273e-07 3.28966e-02 3.55271e-15
14 8.49556e-07 3.28966e-02 6.66134e-16
15 7.90869e-07 3.28966e-02 2.88658e-15
16 7.36030e-07 3.28966e-02 3.10862e-15
17 6.84833e-07 3.28966e-02 1.33227e-15
18 6.37067e-07 3.28966e-02 1.11022e-15
19 5.92521e-07 3.28966e-02 2.22045e-16
20 5.50994e-07 3.28966e-02 8.88178e-16
27 -7.32820 -7.32820 20 +3.290e-02 +4.461e-07
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 5.50994e-07 3.28966e-02 8.88178e-16
2 1.03559e-06 3.28966e-02 4.44089e-16
3 1.23450e-06 3.28966e-02 4.44089e-16
4 1.28872e-06 3.28966e-02 3.33067e-15
5 1.27118e-06 3.28966e-02 1.33227e-15
6 1.21950e-06 3.28966e-02 2.44249e-15
7 1.15303e-06 3.28967e-02 6.66134e-16
8 1.08160e-06 3.28967e-02 1.55431e-15
9 1.01017e-06 3.28967e-02 6.66134e-16
10 9.41126e-07 3.28967e-02 8.88178e-16
11 8.75548e-07 3.28967e-02 5.55112e-16
12 8.13852e-07 3.28967e-02 2.66454e-15
13 7.56111e-07 3.28967e-02 1.33227e-15
14 7.02231e-07 3.28967e-02 1.77636e-15
15 6.52040e-07 3.28967e-02 0.00000e+00
16 6.05334e-07 3.28967e-02 1.99840e-15
17 5.61898e-07 3.28967e-02 1.11022e-16
18 5.21519e-07 3.28967e-02 0.00000e+00
19 4.83994e-07 3.28967e-02 2.44249e-15
20 4.49128e-07 3.28967e-02 1.22125e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 5.50994e-07 3.28966e-02 8.88178e-16
2 1.03559e-06 3.28966e-02 4.44089e-16
3 1.23450e-06 3.28966e-02 4.44089e-16
4 1.28872e-06 3.28966e-02 3.33067e-15
5 1.27118e-06 3.28966e-02 1.33227e-15
6 1.21950e-06 3.28966e-02 2.44249e-15
7 1.15303e-06 3.28967e-02 6.66134e-16
8 1.08160e-06 3.28967e-02 1.55431e-15
9 1.01017e-06 3.28967e-02 6.66134e-16
10 9.41126e-07 3.28967e-02 8.88178e-16
11 8.75548e-07 3.28967e-02 5.55112e-16
12 8.13852e-07 3.28967e-02 2.66454e-15
13 7.56111e-07 3.28967e-02 1.33227e-15
14 7.02231e-07 3.28967e-02 1.77636e-15
15 6.52040e-07 3.28967e-02 0.00000e+00
16 6.05334e-07 3.28967e-02 1.99840e-15
17 5.61898e-07 3.28967e-02 1.11022e-16
18 5.21519e-07 3.28967e-02 0.00000e+00
19 4.83994e-07 3.28967e-02 2.44249e-15
20 4.49128e-07 3.28967e-02 1.22125e-15
28 -7.32820 -7.32820 20 +3.290e-02 +3.850e-07
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.49128e-07 3.28967e-02 1.22125e-15
2 5.02593e-07 3.28967e-02 0.00000e+00
3 5.63056e-07 3.28967e-02 2.88658e-15
4 5.74787e-07 3.28967e-02 5.55112e-16
5 5.62509e-07 3.28967e-02 3.10862e-15
6 5.38961e-07 3.28967e-02 1.99840e-15
7 5.10673e-07 3.28967e-02 1.33227e-15
8 4.80962e-07 3.28967e-02 2.88658e-15
9 4.51483e-07 3.28968e-02 3.10862e-15
10 4.23032e-07 3.28968e-02 6.66134e-16
11 3.95964e-07 3.28968e-02 8.88178e-16
12 3.70408e-07 3.28968e-02 1.33227e-15
13 3.46382e-07 3.28968e-02 8.88178e-16
14 3.23846e-07 3.28968e-02 4.44089e-16
15 3.02737e-07 3.28968e-02 1.33227e-15
16 2.82977e-07 3.28968e-02 2.66454e-15
17 2.64489e-07 3.28968e-02 6.66134e-16
18 2.47196e-07 3.28968e-02 1.99840e-15
19 2.31024e-07 3.28968e-02 1.55431e-15
20 2.15900e-07 3.28968e-02 2.66454e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 4.49128e-07 3.28967e-02 1.22125e-15
2 5.02593e-07 3.28967e-02 0.00000e+00
3 5.63056e-07 3.28967e-02 2.88658e-15
4 5.74787e-07 3.28967e-02 5.55112e-16
5 5.62509e-07 3.28967e-02 3.10862e-15
6 5.38961e-07 3.28967e-02 1.99840e-15
7 5.10673e-07 3.28967e-02 1.33227e-15
8 4.80962e-07 3.28967e-02 2.88658e-15
9 4.51483e-07 3.28968e-02 3.10862e-15
10 4.23032e-07 3.28968e-02 6.66134e-16
11 3.95964e-07 3.28968e-02 8.88178e-16
12 3.70408e-07 3.28968e-02 1.33227e-15
13 3.46382e-07 3.28968e-02 8.88178e-16
14 3.23846e-07 3.28968e-02 4.44089e-16
15 3.02737e-07 3.28968e-02 1.33227e-15
16 2.82977e-07 3.28968e-02 2.66454e-15
17 2.64489e-07 3.28968e-02 6.66134e-16
18 2.47196e-07 3.28968e-02 1.99840e-15
19 2.31024e-07 3.28968e-02 1.55431e-15
20 2.15900e-07 3.28968e-02 2.66454e-15
29 -7.32820 -7.32820 20 +3.290e-02 +2.371e-07
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 2.15900e-07 3.28968e-02 2.66454e-15
2 2.70745e-07 3.28968e-02 1.33227e-15
3 3.89590e-07 3.28968e-02 1.33227e-15
4 4.31290e-07 3.28968e-02 1.66533e-15
5 4.34225e-07 3.28968e-02 1.99840e-15
6 4.18373e-07 3.28968e-02 2.22045e-15
7 3.94088e-07 3.28968e-02 1.55431e-15
8 3.66691e-07 3.28968e-02 6.66134e-16
9 3.38869e-07 3.28968e-02 4.21885e-15
10 3.11935e-07 3.28968e-02 1.66533e-15
11 2.86490e-07 3.28968e-02 3.33067e-15
12 2.62767e-07 3.28968e-02 4.21885e-15
13 2.40811e-07 3.28968e-02 1.33227e-15
14 2.20575e-07 3.28968e-02 1.33227e-15
15 2.01971e-07 3.28968e-02 1.33227e-15
16 1.84893e-07 3.28967e-02 1.11022e-16
17 1.69229e-07 3.28967e-02 8.88178e-16
18 1.54871e-07 3.28967e-02 3.55271e-15
19 1.41715e-07 3.28967e-02 1.11022e-15
20 1.29664e-07 3.28967e-02 2.22045e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 2.15900e-07 3.28968e-02 2.66454e-15
2 2.70745e-07 3.28968e-02 1.33227e-15
3 3.89590e-07 3.28968e-02 1.33227e-15
4 4.31290e-07 3.28968e-02 1.55431e-15
5 4.34225e-07 3.28968e-02 1.55431e-15
6 4.18373e-07 3.28968e-02 2.22045e-15
7 3.94088e-07 3.28968e-02 2.44249e-15
8 3.66691e-07 3.28968e-02 0.00000e+00
9 3.38869e-07 3.28968e-02 4.21885e-15
10 3.11935e-07 3.28968e-02 4.44089e-16
11 2.86490e-07 3.28968e-02 2.22045e-15
12 2.62767e-07 3.28968e-02 3.55271e-15
13 2.40811e-07 3.28968e-02 1.33227e-15
14 2.20575e-07 3.28968e-02 1.33227e-15
15 2.01971e-07 3.28968e-02 4.44089e-16
16 1.84893e-07 3.28967e-02 0.00000e+00
17 1.69229e-07 3.28967e-02 1.11022e-15
18 1.54871e-07 3.28967e-02 3.10862e-15
19 1.41715e-07 3.28967e-02 1.55431e-15
20 1.29664e-07 3.28967e-02 2.88658e-15
30 -7.32820 -7.32820 20 +3.290e-02 +1.240e-07
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.29664e-07 3.28967e-02 2.22045e-15
2 3.78861e-07 3.28967e-02 1.77636e-15
3 4.98417e-07 3.28967e-02 6.66134e-16
4 5.39447e-07 3.28967e-02 2.88658e-15
5 5.41113e-07 3.28967e-02 1.11022e-15
6 5.23667e-07 3.28967e-02 8.88178e-16
7 4.97541e-07 3.28967e-02 1.44329e-15
8 4.68075e-07 3.28967e-02 1.99840e-15
9 4.37964e-07 3.28967e-02 0.00000e+00
10 4.08539e-07 3.28967e-02 1.55431e-15
11 3.80423e-07 3.28967e-02 1.11022e-16
12 3.53875e-07 3.28967e-02 1.77636e-15
13 3.28973e-07 3.28967e-02 6.66134e-16
14 3.05699e-07 3.28967e-02 2.44249e-15
15 2.83994e-07 3.28967e-02 1.33227e-15
16 2.63775e-07 3.28967e-02 6.66134e-16
17 2.44957e-07 3.28967e-02 6.66134e-16
18 2.27450e-07 3.28967e-02 2.88658e-15
19 2.11170e-07 3.28967e-02 2.44249e-15
20 1.96033e-07 3.28967e-02 2.44249e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.29664e-07 3.28967e-02 2.88658e-15
2 3.78861e-07 3.28967e-02 2.44249e-15
3 4.98417e-07 3.28967e-02 1.44329e-15
4 5.39447e-07 3.28967e-02 3.10862e-15
5 5.41113e-07 3.28967e-02 6.66134e-16
6 5.23667e-07 3.28967e-02 1.11022e-15
7 4.97541e-07 3.28967e-02 1.22125e-15
8 4.68075e-07 3.28967e-02 1.99840e-15
9 4.37964e-07 3.28967e-02 1.11022e-15
10 4.08539e-07 3.28967e-02 1.77636e-15
11 3.80423e-07 3.28967e-02 1.11022e-15
12 3.53875e-07 3.28967e-02 1.77636e-15
13 3.28973e-07 3.28967e-02 4.44089e-16
14 3.05699e-07 3.28967e-02 2.66454e-15
15 2.83994e-07 3.28967e-02 1.33227e-15
16 2.63775e-07 3.28967e-02 1.33227e-15
17 2.44957e-07 3.28967e-02 8.88178e-16
18 2.27450e-07 3.28967e-02 2.88658e-15
19 2.11170e-07 3.28967e-02 2.22045e-15
20 1.96033e-07 3.28967e-02 2.66454e-15
31 -7.32820 -7.32820 20 +3.290e-02 +9.040e-08
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.96033e-07 3.28967e-02 2.44249e-15
2 3.45287e-07 3.28967e-02 2.44249e-15
3 4.05435e-07 3.28967e-02 0.00000e+00
4 4.20492e-07 3.28967e-02 1.99840e-15
5 4.13256e-07 3.28967e-02 2.22045e-15
6 3.95494e-07 3.28967e-02 2.22045e-15
7 3.73253e-07 3.28967e-02 3.10862e-15
8 3.49607e-07 3.28967e-02 1.77636e-15
9 3.26089e-07 3.28967e-02 3.33067e-15
10 3.03438e-07 3.28967e-02 2.88658e-15
11 2.81982e-07 3.28967e-02 1.77636e-15
12 2.61839e-07 3.28967e-02 1.11022e-15
13 2.43022e-07 3.28967e-02 3.10862e-15
14 2.25492e-07 3.28967e-02 2.22045e-15
15 2.09188e-07 3.28967e-02 4.44089e-15
16 1.94038e-07 3.28967e-02 1.77636e-15
17 1.79968e-07 3.28967e-02 3.55271e-15
18 1.66905e-07 3.28967e-02 2.44249e-15
19 1.54781e-07 3.28967e-02 2.88658e-15
20 1.43529e-07 3.28967e-02 2.44249e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.96033e-07 3.28967e-02 2.66454e-15
2 3.45287e-07 3.28967e-02 2.44249e-15
3 4.05435e-07 3.28967e-02 0.00000e+00
4 4.20492e-07 3.28967e-02 2.66454e-15
5 4.13256e-07 3.28967e-02 1.77636e-15
6 3.95494e-07 3.28967e-02 1.55431e-15
7 3.73253e-07 3.28967e-02 3.55271e-15
8 3.49607e-07 3.28967e-02 1.77636e-15
9 3.26089e-07 3.28967e-02 3.55271e-15
10 3.03438e-07 3.28967e-02 3.77476e-15
11 2.81982e-07 3.28967e-02 1.11022e-15
12 2.61839e-07 3.28967e-02 6.66134e-16
13 2.43022e-07 3.28967e-02 2.22045e-15
14 2.25492e-07 3.28967e-02 1.77636e-15
15 2.09188e-07 3.28967e-02 4.66294e-15
16 1.94038e-07 3.28967e-02 1.77636e-15
17 1.79968e-07 3.28967e-02 3.33067e-15
18 1.66905e-07 3.28967e-02 2.88658e-15
19 1.54781e-07 3.28967e-02 2.22045e-15
20 1.43529e-07 3.28967e-02 2.88658e-15
32 -7.32820 -7.32820 20 +3.290e-02 +3.697e-08
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.43529e-07 3.28967e-02 2.44249e-15
2 1.88038e-07 3.28967e-02 1.55431e-15
3 2.07155e-07 3.28967e-02 6.66134e-16
4 2.09813e-07 3.28967e-02 2.66454e-15
5 2.04407e-07 3.28966e-02 3.33067e-15
6 1.95262e-07 3.28966e-02 1.77636e-15
7 1.84595e-07 3.28966e-02 2.22045e-16
8 1.73530e-07 3.28966e-02 3.10862e-15
9 1.62623e-07 3.28966e-02 1.55431e-15
10 1.52140e-07 3.28966e-02 2.22045e-15
11 1.42196e-07 3.28966e-02 1.55431e-15
12 1.32831e-07 3.28966e-02 3.10862e-15
13 1.24044e-07 3.28966e-02 2.22045e-15
14 1.15818e-07 3.28966e-02 8.88178e-16
15 1.08126e-07 3.28966e-02 2.22045e-15
16 1.00938e-07 3.28966e-02 1.66533e-15
17 9.42231e-08 3.28966e-02 2.22045e-16
18 8.79526e-08 3.28966e-02 0.00000e+00
19 8.20973e-08 3.28966e-02 0.00000e+00
20 7.66302e-08 3.28966e-02 2.88658e-15
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 1.43529e-07 3.28967e-02 2.88658e-15
2 1.88038e-07 3.28967e-02 1.55431e-15
3 2.07155e-07 3.28967e-02 2.22045e-16
4 2.09813e-07 3.28967e-02 2.88658e-15
5 2.04407e-07 3.28966e-02 3.55271e-15
6 1.95262e-07 3.28966e-02 8.88178e-16
7 1.84595e-07 3.28966e-02 8.88178e-16
8 1.73530e-07 3.28966e-02 3.33067e-15
9 1.62623e-07 3.28966e-02 2.44249e-15
10 1.52140e-07 3.28966e-02 2.44249e-15
11 1.42196e-07 3.28966e-02 6.66134e-16
12 1.32831e-07 3.28966e-02 2.22045e-15
13 1.24044e-07 3.28966e-02 6.66134e-16
14 1.15818e-07 3.28966e-02 1.77636e-15
15 1.08126e-07 3.28966e-02 1.99840e-15
16 1.00938e-07 3.28966e-02 2.66454e-15
17 9.42231e-08 3.28966e-02 8.88178e-16
18 8.79526e-08 3.28966e-02 4.44089e-16
19 8.20973e-08 3.28966e-02 0.00000e+00
20 7.66302e-08 3.28966e-02 1.77636e-15
33 -7.32820 -7.32820 20 +3.290e-02 +4.477e-08
iter res_ks res_ncon res_Ncon res_linsolve iter_linsolve
________________________________________________________________________________
1 7.66302e-08 3.28966e-02 2.66454e-15
2 8.84876e-08 3.28966e-02 2.66454e-15
3 1.24185e-07 3.28966e-02 5.55112e-15
4 1.36323e-07 3.28966e-02 4.44089e-15
5 1.36659e-07 3.28966e-02 1.77636e-15
6 1.31314e-07 3.28966e-02 3.99680e-15
7 1.23452e-07 3.28966e-02 3.33067e-15
8 1.14696e-07 3.28966e-02 1.99840e-15
9 1.05863e-07 3.28966e-02 3.55271e-15
10 9.73464e-08 3.28966e-02 1.55431e-15
11 8.93246e-08 3.28966e-02 3.33067e-15
---------------------------------------------------------------------------
KeyboardInterrupt Traceback (most recent call last)
<ipython-input-1-5d638e5e5820> in <module>
57
58 part.optPartition.isolated = False
---> 59 part.scf({"disp" : True,
60 "alpha" : [0.6],
61 "max_iter" : 200,
/mnt/c/Users/victo/Dropbox/PHD/cadmium/CADMium/CADMium/partition/partition.py in scf(self, optSCF)
434
435 def scf(self, optSCF={}):
--> 436 scf(self, optSCF)
437
438
/mnt/c/Users/victo/Dropbox/PHD/cadmium/CADMium/CADMium/partition/scf.py in scf(self, optSCF)
167 #-----> Calculate Partition Potential
168 if not optSCF.isolated:
--> 169 vp = self.partition_potential()
170 else:
171 vp = np.zeros_like(self.nf)
/mnt/c/Users/victo/Dropbox/PHD/cadmium/CADMium/CADMium/partition/partition.py in partition_potential(self)
426
427 def partition_potential(self):
--> 428 vp = partition_potential(self)
429 return vp
430
/mnt/c/Users/victo/Dropbox/PHD/cadmium/CADMium/CADMium/partition/partition_potential.py in partition_potential(self)
16 self.vp_nuclear()
17 #Calculate kinetic term
---> 18 self.vp_kinetic()
19 #Calculate hxc terms
20 self.vp_hxc()
/mnt/c/Users/victo/Dropbox/PHD/cadmium/CADMium/CADMium/partition/partition.py in vp_kinetic(self)
396
397 def vp_kinetic(self):
--> 398 vp_kinetic(self)
399
400 def vp_hxc(self):
/mnt/c/Users/victo/Dropbox/PHD/cadmium/CADMium/CADMium/partition/vp_kinetic.py in vp_kinetic(self)
93
94 #Invert molecular problem:
---> 95 _, self.inversion_info = self.inverter.invert(ntarget, vs0, phi0, e0, ispin)
96
97 # print("Leaving through vp_kinetic")
/mnt/c/Users/victo/Dropbox/PHD/cadmium/CADMium/CADMium/inverter/inverter.py in invert(self, n0, vs0, phi0, e0, ispin, Qi)
120
121 elif self.optInv.invert_type == "orbitalinvert":
--> 122 flag, output = self.orbitalinvert(n0, vs0, phi0, e0, ispin)
123
124 elif self.optInv.invert_type == "qinvert":
/mnt/c/Users/victo/Dropbox/PHD/cadmium/CADMium/CADMium/inverter/inverter.py in orbitalinvert(self, n0, vs0, phi0, e0, ispin)
155
156 def orbitalinvert(self, n0, vs0, phi0, e0, ispin):
--> 157 flag, output = orbitalinvert(self, n0, vs0, phi0, e0, ispin)
158 return flag, output
159
/mnt/c/Users/victo/Dropbox/PHD/cadmium/CADMium/CADMium/inverter/orbitalinvert.py in orbitalinvert(self, n0, vs0, phi0, e0, ispin)
413
414 else:
--> 415 dX = - 1.0 * np.linalg.solve(jac, eqn)
416
417 #Add dX to X
<__array_function__ internals> in solve(*args, **kwargs)
~/miniconda3/envs/cadmium/lib/python3.8/site-packages/numpy/linalg/linalg.py in solve(a, b)
392 signature = 'DD->D' if isComplexType(t) else 'dd->d'
393 extobj = get_linalg_error_extobj(_raise_linalgerror_singular)
--> 394 r = gufunc(a, b, signature=signature, extobj=extobj)
395
396 return wrap(r.astype(result_t, copy=False))
KeyboardInterrupt:
[2]:
print("Separation Distance:", 2*a)
print("Fragment Energy:", part.E.Ef)
print("Partition Energy:", part.E.Ep)
print("Vnn Energy", part.E.Vnn)
print("Total Energy:", part.E.E)
Separation Distance: 5.122
Fragment Energy: -14.6564007711907
Partition Energy: -1.8266997323148317
Vnn Energy 1.757126122608356
Total Energy: -14.725974380897176
[3]:
vars(part.E)
[3]:
{'Ea': -7.32820038559535,
'Eb': -7.32820038559535,
'Ef': -14.6564007711907,
'Tsf': 14.476453480780929,
'Eksf': array([[-3.62421364, -3.62421364]]),
'Enucf': -33.84497713654515,
'Exf': -2.995691852976182,
'Ecf': -0.3227968385661916,
'Ehf': 8.030611576115891,
'Vhxcf': 11.70215605772683,
'Ep': -1.8266997323148317,
'Ep_pot': -3.685917965321755,
'Ep_kin': 0.007707316094393235,
'Ep_hxc': 1.85151091691253,
'Et': -16.483100503505533,
'Vnn': 1.757126122608356,
'E': -14.725974380897176,
'evals_a': array([-1.77861665, -0.06698034, 0.00679811, -1.77861665, -0.06698034,
0.00679811]),
'evals_b': array([-1.77861665, -0.06698034, 0.00679811, -1.77861665, -0.06698034,
0.00679811]),
'Ep_h': 1.8921906264368236,
'Ep_x': -0.035332047081229945,
'Ep_c': -0.005347662443063672}