J Data for structure factor calculations using multipole form factors

All J cards have the format: J label CCSL-word data

label is a scattering-factor-label for J FORM cards and an atom-label for J MPOL cards

DATA FOLLOWING ALLOWED CCSL WORDS:

MPOL
Data

CCSL-word/number pairs : the names of the multipoles and their amplitudes.

Multipole names have the form Y$lms$ where:

$l$ and $m$ are digits in the range 0 to 6 with $l\ge m$
$s$ is a sign, being one of $+ -$ or ``space".

The amplitude is that of the real combination of the spherical harmonics $Y_l^m$ and $Y_l^{-m}$. Thus the amplitude of Y$lm$+ multiplies the combination

$$\imath^m(Y_l^m + Y_l^{-m})/\sqrt2$$

Several multipole amplitude pairs for the same atom may be given on one card.

FORM
Data

Words which indicate the radial form factors to be used for the different L values of multipoles describing the scattering factor with this label . The words may be either:

RADF, in which case the radial wave-function giving this scattering factor should be given on W label RADF cards.

or:

scattering-factor-label / L-value pairs (L$\ne$0), where the form factor on the corresponding F card applies to the multipoles with this value of L.

The form factor for L=0 is that corresponding to label .

No J FORM cards are needed for scattering factors described by monopoles only

EXAMPLES:

J Mn2 MPOL Y20 0.25 Y22+ 0.1
J Mn FORM RADF
These indicate that the quadropole functions $Y_2^0$ and $(Y_2^2+Y_2^{-2})/\sqrt{2}$ are to be used to model the density around Mn2, and that the associated radial form factors are to be calculated from radial wave functions given on W Mn RADF cards .

J Mn FORM Mn2j 2 Mn4j 4
This indicates that the form factors labelled Mn, Mn2j and Mn4j read from F cards are to be used for the monopoles quadropoles and octopoles respectively on atoms whose normal form factor name is Mn.

ROUTINES WHICH READ THE CARDS:

Routines MPFORM and PFSET call INPUTJ to read the J FORM and MPOL cards