Commit JT 031119
- add min_post_force in precession
This commit is contained in:
julient31
@ -1,5 +1,4 @@
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# bcc iron in a 3d periodic box
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print "Test 1"
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units metal
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dimension 3
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@ -13,8 +13,6 @@ region box block 0.0 68.0 0.0 68.0 0.0 1.0
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create_box 1 box
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create_atoms 1 box
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#read_data ../examples/SPIN/gneb_bfo/initial.iron_spin
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 1.0
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@ -34,20 +32,8 @@ neigh_modify every 10 check yes delay 20
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fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
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fix 2 all langevin/spin 0.1 0.0 21
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fix 3 all nve/spin lattice no
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#fix 3 all neb/spin 1.0
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#fix 4 all nve/spin lattice no
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#parallel ideal
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timestep 0.0001
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#thermo 10
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#compute outsp all property/atom spx spy spz sp fmx fmy fmz
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#dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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#min_style spinmin
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#minimize 1.0e-6 1.0e-6 1000 10000
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#minimize 1.0e-6 1.0e-6 10000 10000
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#minimize 1.0e-7 1.0e-7 10000 10000
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compute out_mag all spin
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compute out_pe all pe
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@ -66,18 +52,6 @@ thermo_modify format float %20.15g
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 200 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
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#timestep 0.0001
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#run 1
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min_style spinmin
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#minimize 1.0e-6 1.0e-6 1000 10000
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#minimize 1.0e-6 1.0e-6 10000 10000
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minimize 1.0e-8 1.0e-8 10000 1000
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#write_dump all custom dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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#compute outsp all property/atom spx spy spz sp fmx fmy fmz
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#dump 1 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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#thermo 1
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#neb/spin 0.0 0.1 10 10 10 final ../examples/SPIN/gneb_bfo/final.iron_spin
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#neb/spin 0.0 0.1 1000 1000 100 final ../examples/SPIN/gneb_bfo/final.iron_spin
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minimize 1.0e-6 1.0e-6 10000 10000
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#minimize 1.0e-8 1.0e-8 10000 1000
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@ -13,8 +13,6 @@ region box block 0.0 4.0 0.0 4.0 0.0 1.0
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create_box 1 box
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create_atoms 1 box
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#read_data ../examples/SPIN/gneb_bfo/initial.iron_spin
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 55.845
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@ -31,16 +29,9 @@ neigh_modify every 10 check yes delay 20
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fix 1 all precession/spin anisotropy 0.001 0.0 0.0 1.0
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fix 2 all langevin/spin 0.1 0.0 21
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fix 3 all nve/spin lattice no
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#fix 3 all neb/spin 1.0
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#fix 4 all nve/spin lattice no
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#parallel ideal
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timestep 0.0001
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#min_style spinmin
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#minimize 1.0e-6 1.0e-6 1000 10000
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#minimize 1.0e-8 1.0e-6 1000 10000
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compute out_mag all spin
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compute out_pe all pe
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compute out_ke all ke
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@ -58,14 +49,6 @@ thermo_modify format float %20.15g
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
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#timestep 0.0001
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#run 1
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min_style spinmin
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#minimize 1.0e-6 1.0e-6 1000 10000
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minimize 1.0e-8 1.0e-6 1000 10000
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#neb/spin 0.0 0.1 10 10 10 final ../examples/SPIN/gneb_bfo/final.iron_spin
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#neb/spin 0.0 0.1 1000 1000 100 final ../examples/SPIN/gneb_bfo/final.iron_spin
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minimize 1.0e-6 1.0e-6 1000 10000
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#minimize 1.0e-8 1.0e-6 1000 10000
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@ -115,6 +115,7 @@ int FixPrecessionSpin::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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mask |= MIN_POST_FORCE;
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mask |= THERMO_ENERGY;
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mask |= POST_FORCE_RESPA;
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return mask;
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@ -283,3 +284,10 @@ double FixPrecessionSpin::compute_scalar()
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}
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return emag_all;
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}
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/* ---------------------------------------------------------------------- */
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void FixPrecessionSpin::min_post_force(int vflag)
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{
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post_force(vflag);
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}
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@ -33,8 +33,9 @@ class FixPrecessionSpin : public Fix {
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int setmask();
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void init();
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void setup(int);
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virtual void post_force(int);
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virtual void post_force_respa(int, int, int);
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void post_force(int);
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void post_force_respa(int, int, int);
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void min_post_force(int);
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double compute_scalar();
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int zeeman_flag, aniso_flag;
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@ -88,7 +88,7 @@ void MinSpinMin::reset_vectors()
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}
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/* ----------------------------------------------------------------------
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minimization via QuickMin damped dynamics
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minimization via damped spin dynamics
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------------------------------------------------------------------------- */
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int MinSpinMin::iterate(int maxiter)
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@ -98,16 +98,6 @@ int MinSpinMin::iterate(int maxiter)
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//double dtvone,dtv,dtf,dtfm;
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int flag,flagall;
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//alpha_final = 0.0;
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// search for and allocate neb_spin fix
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//int ineb;
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//for (ineb = 0; ineb < modify->nfix; ineb++)
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// if (strcmp(modify->fix[ineb]->style,"neb/spin") == 0) break;
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//if (ineb == modify->nfix) error->all(FLERR,"spinmin requires use of fix neb/spin");
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//fneb = (FixNEB_spin *) modify->fix[ineb];
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for (int iter = 0; iter < maxiter; iter++) {
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if (timer->check_timeout(niter))
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@ -118,12 +108,10 @@ int MinSpinMin::iterate(int maxiter)
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// optimize timestep accross processes / replicas
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//dts = fneb->evaluate_dt();
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dts = evaluate_dt();
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// apply damped precessional dynamics to the spins
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//fneb->advance_spins(dts);
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advance_spins(dts);
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@ -351,8 +339,6 @@ double MinSpinMin::evaluate_dt()
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void MinSpinMin::advance_spins(double dts)
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{
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//int j=0;
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//int *sametag = atom->sametag;
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int nlocal = atom->nlocal;
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int *mask = atom->mask;
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double **sp = atom->sp;
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@ -360,18 +346,14 @@ void MinSpinMin::advance_spins(double dts)
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double tdampx,tdampy,tdampz;
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double msq,scale,fm2,energy,dts2;
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double alpha;
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//double spi[3],fmi[3];
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double cp[3],g[3];
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//cp[0] = cp[1] = cp[2] = 0.0;
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//g[0] = g[1] = g[2] = 0.0;
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dts2 = dts*dts;
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// fictitious Gilbert damping of 1
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alpha = 1.0;
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//printf("test inside spinmin, dts %g \n",dts);
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//printf("test inside spinmin, fmi i=%d, %g %g %g \n",1,fm[1][0],fm[1][1],fm[1][2]);
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// loop on all spins on proc.
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@ -379,14 +361,6 @@ void MinSpinMin::advance_spins(double dts)
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// for (int i = 0; i < nlocal; i++)
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// if (mask[i] & groupbit) {
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for (int i = 0; i < nlocal; i++) {
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//spi[0] = sp[i][0];
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//spi[1] = sp[i][1];
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//spi[2] = sp[i][2];
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//
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//fmi[0] = fm[i][0];
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//fmi[1] = fm[i][1];
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//fmi[2] = fm[i][2];
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// calc. damping torque
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@ -394,8 +368,6 @@ void MinSpinMin::advance_spins(double dts)
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tdampy = -alpha*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
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tdampz = -alpha*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
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//printf("for %d, test tdamp: %g %g %g \n",i,tdampx,tdampy,tdampz);
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// apply advance algorithm (geometric, norm preserving)
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fm2 = (tdampx*tdampx+tdampy*tdampy+tdampz*tdampz);
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@ -405,15 +377,10 @@ void MinSpinMin::advance_spins(double dts)
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cp[1] = tdampz*sp[i][0]-tdampx*sp[i][2];
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cp[2] = tdampx*sp[i][1]-tdampy*sp[i][0];
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//printf("for %d, test cp: %g %g %g \n",i,cp[0],cp[1],cp[2]);
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g[0] = sp[i][0]+cp[0]*dts;
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g[1] = sp[i][1]+cp[1]*dts;
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g[2] = sp[i][2]+cp[2]*dts;
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//g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts2;
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//g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts2;
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//g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts2;
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g[0] += (tdampx*energy-0.5*sp[i][0]*fm2)*0.5*dts2;
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g[1] += (tdampy*energy-0.5*sp[i][1]*fm2)*0.5*dts2;
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g[2] += (tdampz*energy-0.5*sp[i][2]*fm2)*0.5*dts2;
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@ -421,10 +388,6 @@ void MinSpinMin::advance_spins(double dts)
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g[0] /= (1+0.25*fm2*dts2);
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g[1] /= (1+0.25*fm2*dts2);
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g[2] /= (1+0.25*fm2*dts2);
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//printf("test inside spinmin, spi i=%d, %g %g %g \n",i,sp[i][0],sp[i][1],sp[i][2]);
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//printf("test inside spinmin, fmi i=%d, %g %g %g \n",i,fm[i][0],fm[i][1],fm[i][2]);
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//printf("for %d, test g: %g %g %g \n",i,g[0],g[1],g[2]);
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sp[i][0] = g[0];
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sp[i][1] = g[1];
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@ -455,8 +418,5 @@ void MinSpinMin::advance_spins(double dts)
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//
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}
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//printf("test inside spinmin, dts = %g \n",dts);
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//printf("test inside spinmin, fmi i=%d, %g %g %g \n",1,fm[1][0],fm[1][1],fm[1][2]);
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//printf("test inside spinmin, spi i=%d, %g %g %g \n",1,sp[1][0],sp[1][1],sp[1][2]);
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}
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@ -39,14 +39,13 @@ class MinSpinMin : public Min {
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private:
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// spin timestep
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// global and spin timesteps
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double dt;
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double dts;
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double *spvec; // variables for atomic dof, as 1d vector
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double *fmvec; // variables for atomic dof, as 1d vector
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double dt;
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bigint last_negative;
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};
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