Commit 82a5346a authored by julient31's avatar julient31
Browse files

Commit JT 091418 

- created pair_spin_long_qsymp
- modified ewald_dipole
parent 16911adc

examples/SPIN/pppm_spin/in.spin.pppm_spin

+5 −2
Original line number Diff line number Diff line
@@ -23,17 +23,20 @@ mass 1 58.93 
set 		group all spin 1.72 0.0 0.0 1.0 

velocity 	all create 100 4928459 rot yes dist gaussian



pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0

#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0

pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long/qsymp 8.0

#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0

pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co

pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567

pair_coeff 	* * spin/long long 8.0

pair_coeff 	* * spin/long/qsymp long 8.0

#pair_coeff 	* * spin/long long 8.0



neighbor 	0.1 bin

neigh_modify 	every 10 check yes delay 20



kspace_style pppm/dipole/spin 1.0e-4

kspace_modify mesh 32 32 32



#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0

fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0

fix 		2 all langevin/spin 0.0 0.0 21

src/KSPACE/ewald_dipole.cpp

+45 −55
Original line number Diff line number Diff line
@@ -79,9 +79,9 @@ void EwaldDipole::init() 


  triclinic_check();

  

  // set triclinic to 0 for now (no triclinic calc.)

  triclinic = 0;

  // no triclinic ewald dipole (yet)

  

  triclinic = domain->triclinic;

  if (triclinic)

    error->all(FLERR,"Cannot (yet) use EwaldDipole with triclinic box");
@@ -100,9 +100,6 @@ void EwaldDipole::init() 
    if (domain->xperiodic != 1 || domain->yperiodic != 1 ||

        domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)

      error->all(FLERR,"Incorrect boundaries with slab EwaldDipole");

    //if (domain->triclinic)

    //  error->all(FLERR,"Cannot (yet) use EwaldDipole with triclinic box "

    //             "and slab correction");

  }



  // extract short-range Coulombic cutoff from pair style
@@ -278,23 +275,6 @@ void EwaldDipole::setup() 
    kymax_orig = kymax;

    kzmax_orig = kzmax;



    // scale lattice vectors for triclinic skew



    //if (triclinic) {

    //  double tmp[3];

    //  tmp[0] = kxmax/xprd;

    //  tmp[1] = kymax/yprd;

    //  tmp[2] = kzmax/zprd;

    //  lamda2xT(&tmp[0],&tmp[0]);

    //  kxmax = MAX(1,static_cast<int>(tmp[0]));

    //  kymax = MAX(1,static_cast<int>(tmp[1]));

    //  kzmax = MAX(1,static_cast<int>(tmp[2]));



    //  kmax = MAX(kxmax,kymax);

    //  kmax = MAX(kmax,kzmax);

    //  kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;

    //}



  } else {



    kxmax = kx_ewald;
@@ -340,10 +320,6 @@ void EwaldDipole::setup() 
  // pre-compute EwaldDipole coefficients



  coeffs();

  //if (triclinic == 0)

  //  coeffs();

  //else

  //  coeffs_triclinic();

}



/* ----------------------------------------------------------------------
@@ -380,7 +356,6 @@ void EwaldDipole::compute(int eflag, int vflag) 
  // if atom count has changed, update qsum and qsqsum



  if (atom->natoms != natoms_original) {

    //qsum_qsq();

    musum_musq();

    natoms_original = atom->natoms;

  }
@@ -407,10 +382,6 @@ void EwaldDipole::compute(int eflag, int vflag) 
  // partial structure factors on each processor

  // total structure factor by summing over procs



  //if (triclinic == 0)

  //  eik_dot_r();

  //else

  //  eik_dot_r_triclinic();

  eik_dot_r();



  MPI_Allreduce(sfacrl,sfacrl_all,kcount,MPI_DOUBLE,MPI_SUM,world);
@@ -421,7 +392,8 @@ void EwaldDipole::compute(int eflag, int vflag) 
  // perform per-atom calculations if needed



  double **f = atom->f;

  double *q = atom->q;

  //double *q = atom->q;

  double **mu = atom->mu;

  int nlocal = atom->nlocal;



  int kx,ky,kz;
@@ -439,21 +411,34 @@ void EwaldDipole::compute(int eflag, int vflag) 
    kz = kzvecs[k];



    for (i = 0; i < nlocal; i++) {



      // calculating  exp(i*k*ri)



      cypz = cs[ky][1][i]*cs[kz][2][i] - sn[ky][1][i]*sn[kz][2][i];

      sypz = sn[ky][1][i]*cs[kz][2][i] + cs[ky][1][i]*sn[kz][2][i];

      exprl = cs[kx][0][i]*cypz - sn[kx][0][i]*sypz;

      expim = sn[kx][0][i]*cypz + cs[kx][0][i]*sypz;



      // taking im-part of struct_fact x exp(i*k*ri) (for force calc.)



      partial = expim*sfacrl_all[k] - exprl*sfacim_all[k];

      ek[i][0] += partial*eg[k][0];

      ek[i][1] += partial*eg[k][1];

      ek[i][2] += partial*eg[k][2];

      //ek[i][0] += partial*eg[k][0];

      //ek[i][1] += partial*eg[k][1];

      //ek[i][2] += partial*eg[k][2];

      ek[i][0] += kx*partial*eg[k][0];

      ek[i][1] += ky*partial*eg[k][1];

      ek[i][2] += kz*partial*eg[k][2];



      if (evflag_atom) {



	// taking re-part of struct_fact x exp(i*k*ri) (for energy calc.)



        partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];

        //if (eflag_atom) eatom[i] += q[i]*ug[k]*partial_peratom;

        if (eflag_atom) eatom[i] += muk[k][i]*ug[k]*partial_peratom;

        if (vflag_atom)

          for (j = 0; j < 6; j++)

	    // to be done

            vatom[i][j] += ug[k]*vg[k][j]*partial_peratom;

      }

    }
@@ -461,30 +446,33 @@ void EwaldDipole::compute(int eflag, int vflag) 


  // convert E-field to force



  const double qscale = qqrd2e * scale;

  //const double qscale = qqrd2e * scale;

  const double muscale = qqrd2e * scale;



  for (i = 0; i < nlocal; i++) {

    for (k = 0; k < kcount; k++) {

    //f[i][0] += qscale * q[i]*ek[i][0];

    //f[i][1] += qscale * q[i]*ek[i][1];

    //if (slabflag != 2) f[i][2] += qscale * q[i]*ek[i][2];

      f[i][0] += muscale * muk[k][i] * ek[i][0];

      f[i][1] += muscale * muk[k][i] * ek[i][1];

      if (slabflag != 2) f[i][2] += muscale * muk[k][i] * ek[i][2];

    }

    f[i][0] += muscale * mu[i][0] * ek[i][0];

    f[i][1] += muscale * mu[i][1] * ek[i][1];

    if (slabflag != 2) f[i][2] += muscale * mu[i][2] * ek[i][2];

  }



  // sum global energy across Kspace vevs and add in volume-dependent term



  if (eflag_global) {

    for (k = 0; k < kcount; k++)

    for (k = 0; k < kcount; k++) {



      // taking the re-part of struct_fact_i x struct_fact_j



      energy += ug[k] * (sfacrl_all[k]*sfacrl_all[k] +

                         sfacim_all[k]*sfacim_all[k]);

    }



    // substracting self energy and scaling



    energy -= g_ewald*qsqsum/MY_PIS +

      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);

    energy *= qscale;

    energy -= musqsum*2.0*g3/3.0/MY_PIS;

    energy *= muscale;

  }



  // global virial
@@ -495,7 +483,8 @@ void EwaldDipole::compute(int eflag, int vflag) 
      uk = ug[k] * (sfacrl_all[k]*sfacrl_all[k] + sfacim_all[k]*sfacim_all[k]);

      for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j];

    }

    for (j = 0; j < 6; j++) virial[j] *= qscale;

    //for (j = 0; j < 6; j++) virial[j] *= qscale;

    for (j = 0; j < 6; j++) virial[j] *= muscale;

  }



  // per-atom energy/virial
@@ -504,9 +493,9 @@ void EwaldDipole::compute(int eflag, int vflag) 
  if (evflag_atom) {

    if (eflag_atom) {

      for (i = 0; i < nlocal; i++) {

        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /

          (g_ewald*g_ewald*volume);

        eatom[i] *= qscale;

        eatom[i] -= (mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2])

	  *2.0*g3/3.0/MY_PIS;

        eatom[i] *= muscale;

      }

    }
@@ -520,7 +509,9 @@ void EwaldDipole::compute(int eflag, int vflag) 
  if (slabflag == 1) slabcorr();

}



/* ---------------------------------------------------------------------- */

/* ----------------------------------------------------------------------

   compute the 

------------------------------------------------------------------------- */



void EwaldDipole::eik_dot_r()

{
@@ -530,7 +521,6 @@ void EwaldDipole::eik_dot_r() 
  double mux, muy, muz;



  double **x = atom->x;

  //double *q = atom->q;

  double **mu = atom->mu;

  int nlocal = atom->nlocal;

src/KSPACE/ewald_dipole.h

+1 −5
Original line number Diff line number Diff line
@@ -34,17 +34,13 @@ class EwaldDipole : public Ewald { 


 protected:

  double musum,musqsum,mu2;

  double **muk; 		// mu_i dot k

  double **muk; 		// store mu_i dot k



  void musum_musq(); 

  double rms_dipole(int, double, bigint);

  virtual void eik_dot_r();

  void slabcorr();



  // triclinic



  //void eik_dot_r_triclinic();



};



}

src/SPIN/fix_nve_spin.cpp

+8 −9
Original line number Diff line number Diff line
@@ -295,6 +295,13 @@ void FixNVESpin::initial_integrate(int vflag) 
    }

  }



  // update fm_kspace if long-range

  // remove short-range comp. of fm_kspace



  if (long_spin_flag) {



  }



  // update half s for all atoms



  if (sector_flag) {				// sectoring seq. update
@@ -434,7 +441,7 @@ void FixNVESpin::ComputeInteractionsSpin(int i) 


  double **sp = atom->sp;

  double **fm = atom->fm;

  double **fm_long = atom->fm_long;

  //double **fm_long = atom->fm_long;



  // force computation for spin i
@@ -452,14 +459,6 @@ void FixNVESpin::ComputeInteractionsSpin(int i) 
    }

  }



  // update magnetic long-range components



  if (long_spin_flag) {

    fmi[0] += fm_long[i][0];

    fmi[1] += fm_long[i][1];

    fmi[2] += fm_long[i][2];

  }



  // update magnetic precession interactions



  if (precession_spin_flag) {

src/SPIN/fix_nve_spin.h

+0 −1
Original line number Diff line number Diff line
@@ -48,7 +48,6 @@ friend class PairSpin; 
  int lattice_flag; 			// lattice_flag = 0 if spins only

  					// lattice_flag = 1 if spin-lattice calc.





 protected:

  int sector_flag;			// sector_flag = 0  if serial algorithm

  					// sector_flag = 1  if parallel algorithm

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