Commit 883f6d1e authored by julient31's avatar julient31
Browse files

Commit1 JT 072619 

- corrected warnings in cg and lbfgs
- removed unused variables in spin/dipole pair styles
parent f9ed12be

src/SPIN/min_spin_oso_cg.cpp

+4 −2
Original line number Diff line number Diff line
@@ -512,7 +512,8 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) 
void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)

{

  for(int i = 0; i < 3; i++){

    out[i] *= 0.0;

    //out[i] *= 0.0;

    out[i] = 0.0;

    for(int j = 0; j < 3; j++)

    out[i] += *(m + 3 * j + i) * v[j];

  }
@@ -627,7 +628,8 @@ int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double 
  double sigma = 0.9;



  if ((phi_j<=phi_0+eps*fabs(phi_0)) &&

      ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))

      ((2.0*delta-1.0) * der_phi_0>=der_phi_j) &&

      (der_phi_j>=sigma*der_phi_0))

    return 1;

  else

    return 0;

src/SPIN/min_spin_oso_lbfgs.cpp

+6 −6
Original line number Diff line number Diff line
@@ -63,7 +63,7 @@ static const char cite_minstyle_spin_oso_lbfgs[] = 
/* ---------------------------------------------------------------------- */



MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :

  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL), sp_copy(NULL)

  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), rho(NULL), ds(NULL), dy(NULL), sp_copy(NULL)

{

  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs);

  nlocal_max = 0;
@@ -345,7 +345,6 @@ void MinSpinOSO_LBFGS::calc_search_direction() 
  double sq_global = 0.0;

  double yy_global = 0.0;

  double yr_global = 0.0;

  double beta_global = 0.0;



  int m_index = local_iter % num_mem; // memory index

  int c_ind = 0;
@@ -520,8 +519,6 @@ void MinSpinOSO_LBFGS::advance_spins() 
{

  int nlocal = atom->nlocal;

  double **sp = atom->sp;

  double **fm = atom->fm;

  double tdampx, tdampy, tdampz;

  double rot_mat[9]; // exponential of matrix made of search direction

  double s_new[3];
@@ -648,7 +645,8 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) 
void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out)

{

  for(int i = 0; i < 3; i++){

    out[i] *= 0.0;

    //out[i] *= 0.0;

    out[i] = 0.0;

    for(int j = 0; j < 3; j++)

    out[i] += *(m + 3 * j + i) * v[j];

  }
@@ -762,7 +760,9 @@ int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, doub 
  double delta = 0.1;

  double sigma = 0.9;



  if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))

  if ((phi_j<=phi_0+eps*fabs(phi_0)) && 

     ((2.0*delta-1.0) * der_phi_0>=der_phi_j) &&

     (der_phi_j>=sigma*der_phi_0))

    return 1;

  else

    return 0;

src/SPIN/min_spin_oso_lbfgs.h

+10 −10
Original line number Diff line number Diff line
@@ -37,10 +37,9 @@ class MinSpinOSO_LBFGS: public Min { 
    int ireplica,nreplica; 	// for neb

    double *spvec;		// variables for atomic dof, as 1d vector

    double *fmvec;		// variables for atomic dof, as 1d vector

    double *g_cur;  	// current gradient vector

    double *g_old;  		// gradient vector at previous step

    double *g_cur;  		// current gradient vector

    double *p_s;  		// search direction vector

    double **sp_copy;   // copy of the spins

    int local_iter;     	// for neb

    int nlocal_max;		// max value of nlocal (for size of lists)
@@ -59,9 +58,10 @@ class MinSpinOSO_LBFGS: public Min { 
    int use_line_search; 	// use line search or not.

    double maxepsrot;



    double *rho;        // estimation of curvature

    double **ds;	// change in rotation matrix between two iterations, da

    double **dy;        // change in gradients between two iterations, dg

    double *rho;        // estimation of curvature

    double **sp_copy;	// copy of the spins

    int num_mem;        // number of stored steps

    bigint last_negative;

};

src/SPIN/pair_spin_dipole_cut.cpp

+1 −1
Original line number Diff line number Diff line
@@ -323,7 +323,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) 
void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3])

{

  int j,jnum,itype,jtype,ntypes; 

  int *ilist,*jlist,*numneigh,**firstneigh;  

  int *jlist,*numneigh,**firstneigh;  

  double rsq,rinv,r2inv,r3inv,local_cut2;

  double xi[3],rij[3],eij[3],spi[4],spj[4];

src/SPIN/pair_spin_dipole_long.cpp

+1 −4
Original line number Diff line number Diff line
@@ -355,10 +355,9 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) 


void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])

{

  //int i,j,jj,jnum,itype,jtype;  

  int j,jj,jnum,itype,jtype,ntypes; 

  int k,locflag;

  int *ilist,*jlist,*numneigh,**firstneigh;  

  int *jlist,*numneigh,**firstneigh;  

  double r,rinv,r2inv,rsq,grij,expm2,t,erfc;

  double local_cut2,pre1,pre2,pre3;

  double bij[4],xi[3],rij[3],eij[3],spi[4],spj[4];
@@ -368,7 +367,6 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) 
  double **sp = atom->sp;	

  double **fm_long = atom->fm_long;



  ilist = list->ilist;

  numneigh = list->numneigh;

  firstneigh = list->firstneigh;
@@ -406,7 +404,6 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) 
    // computation of the exchange interaction

    // loop over neighbors of atom i

      

    //i = ilist[ii];

    xi[0] = x[ii][0];

    xi[1] = x[ii][1];

    xi[2] = x[ii][2];

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