Iterative Stockholder Analysis (ISA) method
[1]:
from setup import prepare_argument_dict, prepare_grid_and_dens, print_results
from horton_part import ISAWPart
mol, grid, rho = prepare_grid_and_dens("data/h2o.fchk")
part = ISAWPart(**prepare_argument_dict(mol, grid, rho))
part.do_all()
print_results(part)
The number of electrons: 10.000003764139395
Coordinates of the atoms
[[ 0. 0. 0.224]
[-0. 1.457 -0.896]
[-0. -1.457 -0.896]]
Atomic numbers of the atom
[8 1 1]
================================================================================
Information of integral grids.
--------------------------------------------------------------------------------
Grid size of molecular grid: 18460
************************************ Atom 0 ************************************
|-- Radial grid size: 120
|-- Angular grid sizes:
6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6
6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6
6 6 6 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18
18 18 18 18 18 18 26 26 26 26 38 38 38 38 38 50 50 50 50 50
86 86 110 110 110 110 170 194 194 434 590 590 434 434 434 302 302 302 194 194
170 110 110 110 110 110 110 110 110 110 110 110 86 50 50 18 18 18 18 18
************************************ Atom 1 ************************************
|-- Radial grid size: 120
|-- Angular grid sizes:
6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6
6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6
6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 18 18 18 18 18
18 18 18 18 18 18 18 18 18 26 26 26 38 38 38 38 38 38 38 50
50 50 50 50 50 86 86 86 110 110 110 170 170 170 194 194 194 194 170 170
170 110 110 110 110 110 110 110 110 110 110 86 86 50 50 50 18 18 18 18
************************************ Atom 2 ************************************
|-- Radial grid size: 120
|-- Angular grid sizes:
6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6
6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6
6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 18 18 18 18 18
18 18 18 18 18 18 18 18 18 26 26 26 38 38 38 38 38 38 38 50
50 50 50 50 50 86 86 86 110 110 110 170 170 170 194 194 194 194 170 170
170 110 110 110 110 110 110 110 110 110 110 86 86 50 50 50 18 18 18 18
--------------------------------------------------------------------------------
================================================================================
Performing a density-based AIM analysis with a wavefunction as input.
Molecular grid : MolGrid
Using local grids : True
Iteration Change Entropy
1 1.51018e+00 0.00000e+00
2 7.36339e+00 1.21824e+01
3 2.74840e-01 9.60716e-01
4 7.84084e-02 3.87587e-01
5 3.77181e-02 2.12990e-01
6 2.32145e-02 1.33200e-01
7 1.53454e-02 9.17737e-02
8 1.04730e-02 6.91578e-02
9 7.31553e-03 5.62812e-02
10 5.21357e-03 4.86516e-02
11 3.78360e-03 4.39640e-02
12 2.79167e-03 4.09896e-02
13 2.09115e-03 3.90480e-02
14 1.58815e-03 3.77485e-02
15 1.22144e-03 3.68592e-02
16 9.50309e-04 3.62385e-02
17 7.47240e-04 3.57975e-02
18 5.93329e-04 3.54789e-02
19 4.75387e-04 3.52454e-02
20 3.84083e-04 3.50720e-02
21 3.12729e-04 3.49415e-02
22 2.56473e-04 3.48422e-02
23 2.11755e-04 3.47658e-02
24 1.75933e-04 3.47064e-02
25 1.47031e-04 3.46598e-02
26 1.23553e-04 3.46230e-02
27 1.04361e-04 3.45935e-02
28 8.85781e-05 3.45699e-02
29 7.55258e-05 3.45507e-02
30 6.46742e-05 3.45350e-02
31 5.56072e-05 3.45221e-02
32 4.79955e-05 3.45115e-02
33 4.15769e-05 3.45026e-02
34 3.61415e-05 3.44952e-02
35 3.15203e-05 3.44889e-02
36 2.75764e-05 3.44836e-02
37 2.41984e-05 3.44791e-02
38 2.12951e-05 3.44753e-02
39 1.87918e-05 3.44720e-02
40 1.66265e-05 3.44691e-02
41 1.47481e-05 3.44666e-02
42 1.31139e-05 3.44645e-02
43 1.16884e-05 3.44626e-02
44 1.04416e-05 3.44609e-02
45 9.34834e-06 3.44594e-02
46 8.38750e-06 3.44582e-02
47 7.54104e-06 3.44570e-02
48 6.79369e-06 3.44560e-02
49 6.13241e-06 3.44551e-02
50 5.54608e-06 3.44542e-02
51 5.02515e-06 3.44535e-02
52 4.56141e-06 3.44528e-02
53 4.14780e-06 3.44522e-02
54 3.77823e-06 3.44517e-02
55 3.44741e-06 3.44512e-02
56 3.15076e-06 3.44507e-02
57 2.88429e-06 3.44503e-02
58 2.64454e-06 3.44500e-02
59 2.42847e-06 3.44496e-02
60 2.23344e-06 3.44493e-02
61 2.05712e-06 3.44490e-02
62 1.89747e-06 3.44487e-02
63 1.75271e-06 3.44485e-02
64 1.62125e-06 3.44483e-02
65 1.50169e-06 3.44480e-02
66 1.39282e-06 3.44478e-02
67 1.29352e-06 3.44477e-02
68 1.20285e-06 3.44475e-02
69 1.11994e-06 3.44473e-02
70 1.04402e-06 3.44472e-02
71 9.74415e-07 3.44470e-02
Computing atomic populations.
Computing atomic charges.
Computing density decomposition for atom 0
Computing density decomposition for atom 1
Computing density decomposition for atom 2
Computing cartesian and pure AIM multipoles and radial AIM moments.
Storing proatom density spline for atom 0.
Storing proatom density spline for atom 1.
Storing proatom density spline for atom 2.
charges:
[-0.883 0.441 0.441]
cartesian multipoles:
[[-0.883 0. -0. 0.134 -5.379 -0. -0. -4.8 -0. -5.092 -0. -0. 0.032 0. -0. 0. -0. 0.409 -0. 0.357]
[ 0.441 0. 0.022 -0.001 -0.276 -0. -0. -0.258 0.002 -0.261 0. 0.009 0.005 0. 0. 0. 0.024 0.009 0.009 0.023]
[ 0.441 0. -0.022 -0.001 -0.276 0. 0. -0.258 -0.002 -0.261 0. -0.009 0.005 0. -0. 0. -0.024 0.009 -0.009 0.023]]
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