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support setting electron spin and radius with the set command

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This commit is contained in:
Axel Kohlmeyer
2022-08-30 06:11:17 -04:00
parent 58fcf26581
commit bfb15c6cc6
2 changed files with 37 additions and 3 deletions
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21
doc/src/set.rst
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@ -16,9 +16,10 @@ Syntax
* keyword = *type* or *type/fraction* or *type/ratio* or *type/subset*
or *mol* or *x* or *y* or *z* or *vx* or *vy* or *vz* or *charge* or
*dipole* or *dipole/random* or *quat* or *spin/atom* or *spin/atom/random* or
*quat* or *quat/random* or *diameter* or *shape* or
*length* or *tri* or *theta* or *theta/random* or *angmom* or
*omega* or *mass* or *density* or *density/disc* or
*spin/electron* or *radius/electron* or
*quat* or *quat/random* or *diameter* or *shape* or *length* or *tri* or
*theta* or *theta/random* or *angmom* or *omega* or
*mass* or *density* or *density/disc* or
*volume* or *image* or *bond* or *angle* or *dihedral* or
*improper* or *sph/e* or *sph/cv* or *sph/rho* or
*smd/contact/radius* or *smd/mass/density* or *dpd/theta* or
@ -62,6 +63,10 @@ Syntax
*spin/atom/random* value = seed Dlen
seed = random # seed (positive integer) for magnetic spin orientations
Dlen = magnitude of magnetic spin vector (in Bohr magneton's unit)
*radius/electron* values = eradius
eradius = electron radius (or fixed-core radius) (distance units)
*spin/electron* value = espin
espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
*quat* values = a b c theta
a,b,c = unit vector to rotate particle around via right-hand rule
theta = rotation angle (degrees)
@ -290,6 +295,16 @@ Keyword *spin/atom/random* randomizes the orientation of the magnetic spin
vectors for the selected atoms and sets the magnitude of each to the
specified *Dlen* value. This keyword was previously called *spin/random*.
.. versionadded:: TBD
Keyword *radius/electron* uses the specified value to set the radius of
electrons or fixed cores.
.. versionadded:: TBD
Keyword *spin/electron* sets the spin of an electron (+/- 1) or indicates
nuclei (=0), fixed-cores (=2), or pseudo-cores (= 3).
Keyword *quat* uses the specified values to create a quaternion
(4-vector) that represents the orientation of the selected atoms. The
particles must define a quaternion for their orientation

19
src/set.cpp
View File

@ -976,6 +976,8 @@ void Set::set(int keyword)
// set magnetic moments
else if (keyword == SPIN_ATOM) {
if (dvalue < 0.0)
error->one(FLERR,"Incorrect value for atomic spin magnitude: {}", dvalue);
double **sp = atom->sp;
double inorm = 1.0/sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue);
sp[i][0] = inorm*xvalue;
@ -984,6 +986,23 @@ void Set::set(int keyword)
sp[i][3] = dvalue;
}
// set electron radius
else if (keyword == RADIUS_ELECTRON) {
atom->eradius[i] = dvalue;
if (dvalue < 0.0)
error->one(FLERR,"Incorrect value for electron radius: {}", dvalue);
}
// set electron spin
else if (keyword == SPIN_ELECTRON) {
if ((dvalue == -1) || (dvalue == 1) || (dvalue == 0) || (dvalue == 2) || (dvalue == 3))
atom->spin[i] = (int)dvalue;
else
error->one(FLERR,"Incorrect value for electron spin: {}", dvalue);
}
// set quaternion orientation of ellipsoid or tri or body particle or sphere/bpm
// enforce quat rotation vector in z dir for 2d systems