usage: condensedFukui.py [-h] [-o OUTFILE] (-fd | -fa | -f2) [-d DELTA]
[-nt N_JOBS] [-m MAX_LENGTH] [-v {umn,bondi}]
[-rp {20,32,64,75,99,127}]
[-ap {110,194,302,590,974,1454,2030,2702,5810}]
[input file [input file ...]]
integrate weighted Fukui functions around atoms
positional arguments:
input file an FCHK file or ORCA output with MO's
optional arguments:
-h, --help show this help message and exit
-o OUTFILE, --output OUTFILE
output destination
$INFILE will be replaced with the name of the input file
Default: stdout
-fd, --fukui-donor print Fukui donor values
see DOI 10.1002/jcc.24699 for weighting method
for details on how the function is condensed, see the GitHub wiki:
https://github.com/QChASM/AaronTools.py/wiki/Structure-Analysis-and-Descriptor-Implementation#condensed-fukui
-fa, --fukui-acceptor
print Fukui acceptor values
see DOI 10.1021/acs.jpca.9b07516 for weighting method
for details on how the function is condensed, see the GitHub wiki:
https://github.com/QChASM/AaronTools.py/wiki/Structure-Analysis-and-Descriptor-Implementation#condensed-fukui
-f2, --fukui-dual print Fukui dual values
see DOI 10.1021/acs.jpca.9b07516 for weighting method
for details on how the function is condensed, see the GitHub wiki:
https://github.com/QChASM/AaronTools.py/wiki/Structure-Analysis-and-Descriptor-Implementation#condensed-fukui
-d DELTA, --delta DELTA
delta parameter for weighting orbitals in Fukui functions
Default: 0.1 Hartree
-nt N_JOBS, --number-of-threads N_JOBS
number of threads to use when evaluating basis functions
this is on top of NumPy's multithreading,
so if NumPy uses 8 threads and n_jobs=2, you can
expect to see 16 threads in use
Default: 1
-m MAX_LENGTH, --max-array MAX_LENGTH
max. array size to read from FCHK files
a reasonable size for setting parsing orbital data
can improve performance when reading large FCHK files
too small of a value will prevent orbital data from
being parsed
Default: 10000000
-v {umn,bondi}, --vdw-radii {umn,bondi}
VDW radii to use in calculation
umn: main group vdw radii from J. Phys. Chem. A 2009, 113, 19, 5806–5812
(DOI: 10.1021/jp8111556)
transition metals are crystal radii from Batsanov, S.S. Van der Waals
Radii of Elements. Inorganic Materials 37, 871–885 (2001).
(DOI: 10.1023/A:1011625728803)
bondi: radii from J. Phys. Chem. 1964, 68, 3, 441–451 (DOI: 10.1021/j100785a001)
Default: umn
Lebedev integration options:
-rp {20,32,64,75,99,127}, --radial-points {20,32,64,75,99,127}
number of radial shells for Gauss-Legendre integration
of the radial component
lower values are faster, but at the cost of accuracy
Default: 32
-ap {110,194,302,590,974,1454,2030,2702,5810}, --angular-points {110,194,302,590,974,1454,2030,2702,5810}
number of angular points for Lebedev integration
lower values are faster, but at the cost of accuracy
Default: 1454