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Axel Kohlmeyer 2022-09-26 13:12:04 -04:00
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16
doc/src/Howto_spins.rst
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@ -30,10 +30,10 @@ can be coupled to another Langevin thermostat applied to the atoms
using :doc:`fix langevin <fix_langevin>` in order to simulate using :doc:`fix langevin <fix_langevin>` in order to simulate
thermostatted spin-lattice systems. thermostatted spin-lattice systems.
The magnetic damping can also be applied The magnetic damping can also be applied
using :doc:`fix langevin/spin <fix_langevin_spin>`. using :doc:`fix langevin/spin <fix_langevin_spin>`.
It allows to either dissipate the thermal energy of the Langevin It allows to either dissipate the thermal energy of the Langevin
thermostat, or to perform a relaxation of the magnetic configuration thermostat, or to perform a relaxation of the magnetic configuration
toward an equilibrium state. toward an equilibrium state.
The command :doc:`fix setforce/spin <fix_setforce>` allows to set the The command :doc:`fix setforce/spin <fix_setforce>` allows to set the
@ -54,10 +54,10 @@ All the computed magnetic properties can be output by two main
commands. The first one is :doc:`compute spin <compute_spin>`, that commands. The first one is :doc:`compute spin <compute_spin>`, that
enables to evaluate magnetic averaged quantities, such as the total enables to evaluate magnetic averaged quantities, such as the total
magnetization of the system along x, y, or z, the spin temperature, or magnetization of the system along x, y, or z, the spin temperature, or
the magnetic energy. The second command the magnetic energy. The second command
is :doc:`compute property/atom <compute_property_atom>`. is :doc:`compute property/atom <compute_property_atom>`.
It enables to output all the per atom magnetic quantities. Typically, It enables to output all the per atom magnetic quantities. Typically,
the orientation of a given magnetic spin, or the magnetic force the orientation of a given magnetic spin, or the magnetic force
acting on this spin. acting on this spin.
---------- ----------

4
doc/src/min_modify.rst
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@ -109,8 +109,8 @@ norm is replaced by the spin-torque norm.
Keywords *alpha_damp* and *discrete_factor* only make sense when Keywords *alpha_damp* and *discrete_factor* only make sense when
a :doc:`min_spin <min_spin>` command is declared. a :doc:`min_spin <min_spin>` command is declared.
Keyword *alpha_damp* defines an analog of a magnetic damping. Keyword *alpha_damp* defines an analog of a magnetic damping.
It defines a relaxation rate toward an equilibrium for a given It defines a relaxation rate toward an equilibrium for a given
magnetic system. magnetic system.
Keyword *discrete_factor* defines a discretization factor for the Keyword *discrete_factor* defines a discretization factor for the
adaptive timestep used in the *spin* minimization. adaptive timestep used in the *spin* minimization.

2
src/SPIN/compute_spin.cpp
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@ -43,7 +43,7 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), pair(nullptr), spin_pairs(nullptr), Compute(lmp, narg, arg), pair(nullptr), spin_pairs(nullptr),
lockprecessionspin(nullptr) lockprecessionspin(nullptr)
{ {
if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command");