First commit for the SPIN package.
Changes to come: -Exchange interaction computation to check (loop on neighbors), -Temperature/random fluctuations to correct (effects too strong), -Physical results to check, -Add final interactions (DMI, ME, Dipolar), -Compute spin temperature (Nurdin and Ma formslisms), -Work on MPI parallelization, -Ewald sums to implement (see with Stan's pakage), -See for prefered magnetic axis (Mitchell's idea),
This commit is contained in:
12
src/atom.cpp
12
src/atom.cpp
@ -98,6 +98,10 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
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rho = drho = e = de = cv = NULL;
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vest = NULL;
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// USER-SPIN
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mumag = NULL;
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sp = fm = NULL;
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// USER-DPD
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uCond = uMech = uChem = uCG = uCGnew = NULL;
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@ -167,6 +171,9 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
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omega_flag = torque_flag = angmom_flag = 0;
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radius_flag = rmass_flag = 0;
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ellipsoid_flag = line_flag = tri_flag = body_flag = 0;
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//Magnetic flags
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sp_flag = mumag_flag = 0;
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vfrac_flag = 0;
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spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0;
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@ -421,6 +428,9 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix)
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radius_flag = rmass_flag = 0;
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ellipsoid_flag = line_flag = tri_flag = body_flag = 0;
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//Magnetic flags
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sp_flag = mumag_flag = 0;
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vfrac_flag = 0;
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spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0;
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cs_flag = csforce_flag = vforce_flag = etag_flag = 0;
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@ -494,7 +504,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag)
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AtomVecCreator avec_creator = (*avec_map)[style];
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return avec_creator(lmp);
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}
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//printf("test entries function: %s, %d, %d \n ",style, trysuffix, &sflag);
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error->all(FLERR,"Unknown atom style");
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return NULL;
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}
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