Loading doc/src/fix_precession_spin.rst +6 −1 Original line number Diff line number Diff line Loading @@ -82,6 +82,7 @@ function for the same parameters. .. image:: JPG/zeeman_langevin.jpg :align: center :width: 600 The temperature effects are accounted for by connecting the spin :math:`i` to a thermal bath using a Langevin thermostat (see Loading Loading @@ -159,11 +160,15 @@ No information about this fix is written to :doc:`binary restart files <restart> Restrictions """""""""""" The *precession/spin* style is part of the SPIN package. This style is only enabled if LAMMPS was built with this package, and if the atom\_style "spin" was declared. See the :doc:`Build package <Build_package>` doc page for more info. The *precession/spin* style can only be declared once. If more than one precession type (for example combining an anisotropy and a Zeeman interactions) has to be declared, they have to be chained in the same command line (as shown in the examples above). Related commands """""""""""""""" Loading src/SPIN/compute_spin.cpp +17 −1 Original line number Diff line number Diff line Loading @@ -69,6 +69,22 @@ void ComputeSpin::init() hbar = force->hplanck/MY_2PI; kb = force->boltz; // loop 1: obtain # of Pairs, and # of Pair/Spin styles if (force->pair_match("spin",0,0)) { // only one Pair/Spin style pair = force->pair_match("spin",0,0); npairs = pair->instance_total; npairspin = 1; } else if (force->pair_match("spin",0,1)) { // more than one Pair/Spin style pair = force->pair_match("spin",0,1); npairs = pair->instance_total; for (int i = 0; i<npairs; i++) { if (force->pair_match("spin",0,i)) { npairspin ++; } } } // init length of vector of ptrs to Pair/Spin styles if (npairspin > 0) { Loading Loading @@ -166,7 +182,7 @@ void ComputeSpin::compute_vector() if (pair_spin_flag) { for (int k = 0; k < npairspin; k++) { // spin_pairs[k]->compute_single_pair(i,fmi); magenergy += spin_pairs[k]->emag[i]; } } Loading src/SPIN/fix_precession_spin.cpp +9 −0 Original line number Diff line number Diff line Loading @@ -197,6 +197,15 @@ void FixPrecessionSpin::init() error->all(FLERR,"Illegal precession/spin command"); } // check that fix precession/spin is only declared once int iprec = 0; for (int iforce = 0; iforce < modify->nfix; iforce++) if (strstr(modify->fix[iforce]->style,"precession/spin")) iprec++; if (iprec > 1) error->all(FLERR,"precession/spin command can only be declared once"); varflag = CONSTANT; if (magfieldstyle != CONSTANT) varflag = EQUAL; Loading src/SPIN/pair_spin.cpp +6 −0 Original line number Diff line number Diff line Loading @@ -29,6 +29,7 @@ #include "fix.h" #include "force.h" #include "math_const.h" #include "memory.h" #include "modify.h" #include "neighbor.h" #include "neigh_request.h" Loading Loading @@ -98,4 +99,9 @@ void PairSpin::init_style() if (ifix >=0) lattice_flag = ((FixNVESpin *) modify->fix[ifix])->lattice_flag; // test emag list storing mag energies // init. size of energy stacking lists nlocal_max = atom->nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); } src/SPIN/pair_spin.h +4 −0 Original line number Diff line number Diff line Loading @@ -32,6 +32,10 @@ friend class FixNVESpin; virtual void compute(int, int) {} virtual void compute_single_pair(int, double *) {} // test emag list storing mag energies int nlocal_max; // max value of nlocal (for size of lists) double *emag; // energy list protected: double hbar; // Planck constant (eV.ps.rad-1) int lattice_flag; // flag for mech force computation Loading Loading
doc/src/fix_precession_spin.rst +6 −1 Original line number Diff line number Diff line Loading @@ -82,6 +82,7 @@ function for the same parameters. .. image:: JPG/zeeman_langevin.jpg :align: center :width: 600 The temperature effects are accounted for by connecting the spin :math:`i` to a thermal bath using a Langevin thermostat (see Loading Loading @@ -159,11 +160,15 @@ No information about this fix is written to :doc:`binary restart files <restart> Restrictions """""""""""" The *precession/spin* style is part of the SPIN package. This style is only enabled if LAMMPS was built with this package, and if the atom\_style "spin" was declared. See the :doc:`Build package <Build_package>` doc page for more info. The *precession/spin* style can only be declared once. If more than one precession type (for example combining an anisotropy and a Zeeman interactions) has to be declared, they have to be chained in the same command line (as shown in the examples above). Related commands """""""""""""""" Loading
src/SPIN/compute_spin.cpp +17 −1 Original line number Diff line number Diff line Loading @@ -69,6 +69,22 @@ void ComputeSpin::init() hbar = force->hplanck/MY_2PI; kb = force->boltz; // loop 1: obtain # of Pairs, and # of Pair/Spin styles if (force->pair_match("spin",0,0)) { // only one Pair/Spin style pair = force->pair_match("spin",0,0); npairs = pair->instance_total; npairspin = 1; } else if (force->pair_match("spin",0,1)) { // more than one Pair/Spin style pair = force->pair_match("spin",0,1); npairs = pair->instance_total; for (int i = 0; i<npairs; i++) { if (force->pair_match("spin",0,i)) { npairspin ++; } } } // init length of vector of ptrs to Pair/Spin styles if (npairspin > 0) { Loading Loading @@ -166,7 +182,7 @@ void ComputeSpin::compute_vector() if (pair_spin_flag) { for (int k = 0; k < npairspin; k++) { // spin_pairs[k]->compute_single_pair(i,fmi); magenergy += spin_pairs[k]->emag[i]; } } Loading
src/SPIN/fix_precession_spin.cpp +9 −0 Original line number Diff line number Diff line Loading @@ -197,6 +197,15 @@ void FixPrecessionSpin::init() error->all(FLERR,"Illegal precession/spin command"); } // check that fix precession/spin is only declared once int iprec = 0; for (int iforce = 0; iforce < modify->nfix; iforce++) if (strstr(modify->fix[iforce]->style,"precession/spin")) iprec++; if (iprec > 1) error->all(FLERR,"precession/spin command can only be declared once"); varflag = CONSTANT; if (magfieldstyle != CONSTANT) varflag = EQUAL; Loading
src/SPIN/pair_spin.cpp +6 −0 Original line number Diff line number Diff line Loading @@ -29,6 +29,7 @@ #include "fix.h" #include "force.h" #include "math_const.h" #include "memory.h" #include "modify.h" #include "neighbor.h" #include "neigh_request.h" Loading Loading @@ -98,4 +99,9 @@ void PairSpin::init_style() if (ifix >=0) lattice_flag = ((FixNVESpin *) modify->fix[ifix])->lattice_flag; // test emag list storing mag energies // init. size of energy stacking lists nlocal_max = atom->nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); }
src/SPIN/pair_spin.h +4 −0 Original line number Diff line number Diff line Loading @@ -32,6 +32,10 @@ friend class FixNVESpin; virtual void compute(int, int) {} virtual void compute_single_pair(int, double *) {} // test emag list storing mag energies int nlocal_max; // max value of nlocal (for size of lists) double *emag; // energy list protected: double hbar; // Planck constant (eV.ps.rad-1) int lattice_flag; // flag for mech force computation Loading
