Difference between revisions of "Points2mult.m"
(Sync syntax/arguments/outputs with current Spinach source) |
(sync with Spinach main f053e432: remove duplicated header block, keep ndgrid caveat, fix author line) |
||
| (7 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
| − | Computes multipole moments | + | {{DISPLAYTITLE:points2mult.m}} __NOTOC__ |
| − | + | Computes multipole moments from a set of points with user-specified spin populations. | |
| + | ==Syntax== | ||
Ilm=points2mult(xyz,mxyz,rho,L,method) | Ilm=points2mult(xyz,mxyz,rho,L,method) | ||
| + | |||
| + | The multipoles in question are described in Equation 32 of: | ||
| + | |||
| + | http://dx.doi.org/10.1039/C6CP05437D | ||
| − | + | ==Parameters== | |
| − | |||
| − | |||
xyz - coordinates as [x y z] with multiple rows, | xyz - coordinates as [x y z] with multiple rows, | ||
at which density rho is evaluated, in Angstroms. | at which density rho is evaluated, in Angstroms. | ||
| − | mxyz - paramagnetic centre coordinates as [x y z], in | + | mxyz - paramagnetic centre coordinates as [x y z], in |
Angstroms. | Angstroms. | ||
| − | L - array of ranks of spherical harmonics of the density | + | L - array of ranks of spherical harmonics of the |
| + | probability density | ||
rho - column of the densities at the points xyz | rho - column of the densities at the points xyz | ||
| − | method - 'points' or 'grid'. If the spin density is supplied | + | method - 'points' or 'grid'. If the spin density is supplied |
as Mulliken spin populations at individual nuclei, | as Mulliken spin populations at individual nuclei, | ||
choose 'points'; if the spin density is supplied as | choose 'points'; if the spin density is supplied as | ||
| Line 27: | Line 31: | ||
from ndgrid() function. | from ndgrid() function. | ||
| − | + | ==Outputs== | |
| − | + | ||
| − | Ilm | + | Ilm - multipole moments of the probability density |
| + | ==See also== | ||
| + | [[lpcs.m]], [[ipcs.m]], [[qform2sph.m]], [[cgsppm2ang.m]], [[fdhess.m]], [[fdkup.m]], [[fdlap.m]], [[fdmat.m]], [[fdvec.m]], [[fdweights.m]], [[interpmat.m]], [[Hyperfine_shift_module]] | ||
| − | ''Version 1.9, | + | ''Version 1.9, authors: [[Elizaveta Suturina]], [[Ilya Kuprov]]'' |
Latest revision as of 07:04, 30 August 2026
Computes multipole moments from a set of points with user-specified spin populations.
Syntax
Ilm=points2mult(xyz,mxyz,rho,L,method)
The multipoles in question are described in Equation 32 of:
http://dx.doi.org/10.1039/C6CP05437D
Parameters
xyz - coordinates as [x y z] with multiple rows,
at which density rho is evaluated, in Angstroms.
mxyz - paramagnetic centre coordinates as [x y z], in
Angstroms.
L - array of ranks of spherical harmonics of the
probability density
rho - column of the densities at the points xyz
method - 'points' or 'grid'. If the spin density is supplied
as Mulliken spin populations at individual nuclei,
choose 'points'; if the spin density is supplied as
a probability on a uniform cubic grid obtained from
ndgrid() function and vectorised, use 'grid'. In the
latter case, the point coordinates must also come
from ndgrid() function.
Outputs
Ilm - multipole moments of the probability density
See also
lpcs.m, ipcs.m, qform2sph.m, cgsppm2ang.m, fdhess.m, fdkup.m, fdlap.m, fdmat.m, fdvec.m, fdweights.m, interpmat.m, Hyperfine_shift_module
Version 1.9, authors: Elizaveta Suturina, Ilya Kuprov
