Commit cc698f0b authored by alxvov's avatar alxvov
Browse files

Merge branch 'OSO' into OSO_LBFGS

parents 61b12a09 5c8e8124

src/SPIN/fix_nve_spin.h

+1 −1
Changes for src/SPIN/fix_nve_spin.h: 1 added line, 1 removed line.
Original line number Diff line number Diff line
@@ -54,7 +54,7 @@ friend class PairSpin; 


  double dtv, dtf, dts;			// velocity, force, and spin timesteps



  int nlocal_max;			// max value of nlocal (for lists size)

  int nlocal_max;			// max value of nlocal (for size of lists)



  int pair_spin_flag;			// magnetic pair flags

  int long_spin_flag;			// magnetic long-range flag

src/SPIN/min_spin_oso_cg.cpp

+54 −32
Changes for src/SPIN/min_spin_oso_cg.cpp: 54 added lines, 32 removed lines.
Original line number Diff line number Diff line
@@ -34,6 +34,7 @@ 
#include "output.h"

#include "timer.h"

#include "error.h"

#include "memory.h"

#include "modify.h"

#include "math_special.h"

#include "math_const.h"
@@ -60,8 +61,20 @@ static const char cite_minstyle_spin_oso_cg[] = 


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



MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : Min(lmp) {

MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : 

  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL)

{

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

  nlocal_max = 0;

}



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



MinSpinOSO_CG::~MinSpinOSO_CG()

{

  memory->destroy(g_old);

  memory->destroy(g_cur);

  memory->destroy(p_s);

}



/* ---------------------------------------------------------------------- */
@@ -75,6 +88,13 @@ void MinSpinOSO_CG::init() 


  dts = dt = update->dt;

  last_negative = update->ntimestep;

  

  // allocate tables



  nlocal_max = atom->nlocal;

  memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");

  memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");

  memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");

}



/* ---------------------------------------------------------------------- */
@@ -134,17 +154,21 @@ void MinSpinOSO_CG::reset_vectors() 
   minimization via damped spin dynamics

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



// g_old g_cur p_s



int MinSpinOSO_CG::iterate(int maxiter)

{

  int nlocal = atom->nlocal;

  bigint ntimestep;

  double fmdotfm;

  int flag, flagall;



  // not sure it is best place to allocate memory

  int nlocal = atom->nlocal;

  g = (double *) calloc(3*nlocal, sizeof(double));

  p = (double *) calloc(3*nlocal, sizeof(double));

  g_old = (double *) calloc(3*nlocal, sizeof(double));

  if (nlocal_max < nlocal) {

    nlocal_max = nlocal;

    memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");

    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");

    memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");

  }



  for (int iter = 0; iter < maxiter; iter++) {
@@ -211,10 +235,6 @@ int MinSpinOSO_CG::iterate(int maxiter) 
    }

  }



  free(p);

  free(g);

  free(g_old);



  return MAXITER;

}
@@ -286,9 +306,9 @@ void MinSpinOSO_CG::calc_gradient(double dts) 


    // calculate gradients

    

    g[3 * i + 0] = -tdampz * dts;

    g[3 * i + 1] = tdampy * dts;

    g[3 * i + 2] = -tdampx * dts;

    g_cur[3 * i + 0] = -tdampz * dts;

    g_cur[3 * i + 1] = tdampy * dts;

    g_cur[3 * i + 2] = -tdampx * dts;

  }

}
@@ -312,15 +332,15 @@ void MinSpinOSO_CG::calc_search_direction(int iter) 
  if (iter <= 2 || iter % 5 == 0){ 	// steepest descent direction

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

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

          p[3 * i + j] = -g[3 * i + j];

          g_old[3 * i + j] = g[3 * i + j];

          p_s[3 * i + j] = -g_cur[3 * i + j];

          g_old[3 * i + j] = g_cur[3 * i + j];

      }

    }

  } else { 				// conjugate direction

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

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

	g2old += g_old[3 * i + j] * g_old[3 * i + j];

	g2 += g[3 * i + j] * g[3 * i + j];

	g2 += g_cur[3 * i + j] * g_cur[3 * i + j];

      }

    }
@@ -337,8 +357,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter) 
    

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

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

	p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j];

	g_old[3 * i + j] = g[3 * i + j];

	p_s[3 * i + j] = beta * p_s[3 * i + j] - g_cur[3 * i + j];

	g_old[3 * i + j] = g_cur[3 * i + j];

      }

    }

  }
@@ -360,7 +380,7 @@ void MinSpinOSO_CG::advance_spins() 
  // loop on all spins on proc.



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

    rodrigues_rotation(p + 3 * i, rot_mat);

    rodrigues_rotation(p_s + 3 * i, rot_mat);

    

    // rotate spins
@@ -418,6 +438,8 @@ double MinSpinOSO_CG::fmnorm_sqr() 


void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)

{

  double theta,A,B,D,x,y,z;

  double s1,s2,s3,a1,a2,a3;



  if (fabs(upp_tr[0]) < 1.0e-40 &&

      fabs(upp_tr[1]) < 1.0e-40 &&
@@ -433,16 +455,16 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) 
    return;

  }



  double theta = sqrt(upp_tr[0] * upp_tr[0] +

  theta = sqrt(upp_tr[0] * upp_tr[0] +

               upp_tr[1] * upp_tr[1] +

               upp_tr[2] * upp_tr[2]);



  double A = cos(theta);

  double B = sin(theta);

  double D = 1 - A;

  double x = upp_tr[0]/theta;

  double y = upp_tr[1]/theta;

  double z = upp_tr[2]/theta;

  A = cos(theta);

  B = sin(theta);

  D = 1 - A;

  x = upp_tr[0]/theta;

  y = upp_tr[1]/theta;

  z = upp_tr[2]/theta;



  // diagonal elements of U
@@ -452,13 +474,13 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) 


  // off diagonal of U

  

  double s1 = -y * z *D;

  double s2 = x * z * D;

  double s3 = -x * y * D;

  s1 = -y * z *D;

  s2 = x * z * D;

  s3 = -x * y * D;



  double a1 = x * B;

  double a2 = y * B;

  double a3 = z * B;

  a1 = x * B;

  a2 = y * B;

  a3 = z * B;



  out[1] = s1 + a1;

  out[3] = s1 - a1;

src/SPIN/min_spin_oso_cg.h

+6 −5
Changes for src/SPIN/min_spin_oso_cg.h: 6 added lines, 5 removed lines.
Original line number Diff line number Diff line
@@ -28,7 +28,7 @@ class MinSpinOSO_CG : public Min { 


public:

    MinSpinOSO_CG(class LAMMPS *);

    ~MinSpinOSO_CG() {}

    virtual ~MinSpinOSO_CG();

    void init();

    void setup_style();

    int modify_param(int, char **);
@@ -43,6 +43,7 @@ public: 
private:

    // global and spin timesteps



    int nlocal_max;		// max value of nlocal (for size of lists)

    double dt;

    double dts;
@@ -53,11 +54,11 @@ private: 
    double *fmvec;		// variables for atomic dof, as 1d vector



    double *g_old;  		// gradient vector at previous iteration

    double *g;  		// gradient vector

    double *p;  		// search direction vector

    double *g_cur;  		// current gradient vector

    double *p_s;  		// search direction vector



    void vm3(const double *m, const double *v, double *out);

    void rodrigues_rotation(const double *upp_tr, double *out);

    void vm3(const double *, const double *, double *);

    void rodrigues_rotation(const double *, double *);



    bigint last_negative;

};

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