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correcting a small typo in the checks, and adding a note in the

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documentation of fix precession/spin about the error if a (0,0,0) vector
is given as an input.
This commit is contained in:
julient31
2021-04-21 07:43:00 -06:00
parent 0e38bfb58b
commit b1dd616a2f
2 changed files with 29 additions and 10 deletions
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12
doc/src/fix_precession_spin.rst
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@ -127,7 +127,7 @@ details on cubic anisotropies.
Style *stt* is used to simulate the interaction between the spins and
a spin-transfer torque.
See equation(7) of :ref:`(Chirac) <Chirac1>` for more details about the
See equation (7) of :ref:`(Chirac) <Chirac1>` for more details about the
implemented spin-transfer torque term.
In all cases, the choice of :math:`(x y z)` only imposes the vector
@ -137,6 +137,16 @@ normalized).
Those styles can be combined within one single command line.
.. note::
The norm of all vectors defined with the precession/spin command
have to be non-zero. For example, defining
"fix 1 all precession/spin zeeman 0.1 0.0 0.0 0.0" would result
in an error message.
Since those vector components are used to compute the inverse of the
field (or anisotropy) vector norm, setting a zero-vector would result
in a division by zero.
----------
Restart, fix_modify, output, run start/stop, minimize info

27
src/SPIN/fix_precession_spin.cpp
View File

@ -143,7 +143,8 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) :
double norm2,inorm;
if (zeeman_flag) {
norm2 = nhx*nhx + nhy*nhy + nhz*nhz;
if (norm2 == 0.0) else error->all(FLERR,"Illegal precession/spin command");
if (norm2 == 0.0)
error->all(FLERR,"Illegal precession/spin command");
inorm = 1.0/sqrt(norm2);
nhx *= inorm;
nhy *= inorm;
@ -152,7 +153,8 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) :
if (stt_flag) {
norm2 = nsttx*nsttx + nstty*nstty + nsttz*nsttz;
if (norm2 == 0.0) else error->all(FLERR,"Illegal precession/spin command");
if (norm2 == 0.0)
error->all(FLERR,"Illegal precession/spin command");
inorm = 1.0/sqrt(norm2);
nsttx *= inorm;
nstty *= inorm;
@ -161,7 +163,8 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) :
if (aniso_flag) {
norm2 = nax*nax + nay*nay + naz*naz;
if (norm2 == 0.0) else error->all(FLERR,"Illegal precession/spin command");
if (norm2 == 0.0)
error->all(FLERR,"Illegal precession/spin command");
inorm = 1.0/sqrt(norm2);
nax *= inorm;
nay *= inorm;
@ -170,21 +173,24 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) :
if (cubic_flag) {
norm2 = nc1x*nc1x + nc1y*nc1y + nc1z*nc1z;
if (norm2 == 0.0) else error->all(FLERR,"Illegal precession/spin command");
if (norm2 == 0.0)
error->all(FLERR,"Illegal precession/spin command");
inorm = 1.0/sqrt(norm2);
nc1x *= inorm;
nc1y *= inorm;
nc1z *= inorm;
norm2 = nc2x*nc2x + nc2y*nc2y + nc2z*nc2z;
if (norm2 == 0.0) else error->all(FLERR,"Illegal precession/spin command");
if (norm2 == 0.0)
error->all(FLERR,"Illegal precession/spin command");
inorm = 1.0/sqrt(norm2);
nc2x *= inorm;
nc2y *= inorm;
nc2z *= inorm;
norm2 = nc3x*nc3x + nc3y*nc3y + nc3z*nc3z;
if (norm2 == 0.0) else error->all(FLERR,"Illegal precession/spin command");
if (norm2 == 0.0)
error->all(FLERR,"Illegal precession/spin command");
inorm = 1.0/sqrt(norm2);
nc3x *= inorm;
nc3y *= inorm;
@ -193,14 +199,16 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) :
if (hexaniso_flag) {
norm2 = n6x*n6x + n6y*n6y + n6z*n6z;
if (norm2 == 0.0) else error->all(FLERR,"Illegal precession/spin command");
if (norm2 == 0.0)
error->all(FLERR,"Illegal precession/spin command");
inorm = 1.0/sqrt(norm2);
n6x *= inorm;
n6y *= inorm;
n6z *= inorm;
norm2 = m6x*m6x + m6y*m6y + m6z*m6z;
if (norm2 == 0.0) else error->all(FLERR,"Illegal precession/spin command");
if (norm2 == 0.0)
error->all(FLERR,"Illegal precession/spin command");
inorm = 1.0/sqrt(norm2);
m6x *= inorm;
m6y *= inorm;
@ -210,7 +218,8 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) :
l6z = (n6y*m6x-n6x*m6y);
norm2 = l6x*l6x + l6y*l6y + l6z*l6z;
if (norm2 == 0.0) else error->all(FLERR,"Illegal precession/spin command");
if (norm2 == 0.0)
error->all(FLERR,"Illegal precession/spin command");
inorm = 1.0/sqrt(norm2);
l6x *= inorm;
l6y *= inorm;