Commit e0939ac7 authored by Sebastian Hütter's avatar Sebastian Hütter
Browse files

Re-Run clang-format

parent 8fca667e

src/USER-MEAMC/meam.h

+53 −59
Original line number Diff line number Diff line 
#ifndef LMP_MEAM_H

#define LMP_MEAM_H



#include <stdlib.h>

#include "memory.h"

#include <stdlib.h>



#define maxelt 5
@@ -10,10 +10,12 @@ namespace LAMMPS_NS { 


typedef enum { FCC, BCC, HCP, DIM, DIA, B1, C11, L12, B2 } lattice_t;



class MEAM {

class MEAM

{

public:

  MEAM(Memory* mem);

  ~MEAM();



private:

  Memory* memory;
@@ -64,8 +66,7 @@ class MEAM { 


  double Ec_meam[maxelt][maxelt], re_meam[maxelt][maxelt];

  double Omega_meam[maxelt], Z_meam[maxelt];

  double A_meam[maxelt], alpha_meam[maxelt][maxelt],

    rho0_meam[maxelt];

  double A_meam[maxelt], alpha_meam[maxelt][maxelt], rho0_meam[maxelt];

  double delta_meam[maxelt][maxelt];

  double beta0_meam[maxelt], beta1_meam[maxelt];

  double beta2_meam[maxelt], beta3_meam[maxelt];
@@ -81,11 +82,9 @@ class MEAM { 


  double** phir;



  double **phirar, **phirar1, **phirar2, **phirar3, **phirar4, **phirar5,

    **phirar6;

  double **phirar, **phirar1, **phirar2, **phirar3, **phirar4, **phirar5, **phirar6;



  double attrac_meam[maxelt][maxelt],

    repuls_meam[maxelt][maxelt];

  double attrac_meam[maxelt][maxelt], repuls_meam[maxelt][maxelt];



  double Cmin_meam[maxelt][maxelt][maxelt];

  double Cmax_meam[maxelt][maxelt][maxelt];
@@ -107,20 +106,19 @@ public: 


  int maxneigh;

  double *scrfcn, *dscrfcn, *fcpair;



protected:

  void meam_checkindex(int, int, int, int*, int*);

  void G_gam(double, int, double*, int*);

  void dG_gam(double, int, double*, double*);

  void getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair,

          double** x, int numneigh, int* firstneigh, int numneigh_full,

          int* firstneigh_full, int ntype, int* type, int* fmap);

  void screen(int i, int j, double** x, double rijsq, double* sij,

       int numneigh_full, int* firstneigh_full, int ntype, int* type, int* fmap);

  void calc_rho1(int i, int ntype, int* type, int* fmap, double** x,

          int numneigh, int* firstneigh, double* scrfcn, double* fcpair);

  void dsij(int i, int j, int k, int jn, int numneigh, double rij2,

     double* dsij1, double* dsij2, int ntype, int* type, int* fmap, double** x,

  void getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double** x, int numneigh,

                 int* firstneigh, int numneigh_full, int* firstneigh_full, int ntype, int* type, int* fmap);

  void screen(int i, int j, double** x, double rijsq, double* sij, int numneigh_full, int* firstneigh_full,

              int ntype, int* type, int* fmap);

  void calc_rho1(int i, int ntype, int* type, int* fmap, double** x, int numneigh, int* firstneigh,

                 double* scrfcn, double* fcpair);

  void dsij(int i, int j, int k, int jn, int numneigh, double rij2, double* dsij1, double* dsij2, int ntype,

            int* type, int* fmap, double** x, double* scrfcn, double* fcpair);

  void fcut(double, double*);

  void dfcut(double, double*, double*);

  void dCfunc(double, double, double, double*);
@@ -131,7 +129,8 @@ public: 
  double phi_meam(double, int, int);

  void compute_reference_density();

  void get_shpfcn(double*, lattice_t);

  void get_tavref(double*, double*, double*, double*, double*, double*, double, double, double, double, double, double, double, int, int, lattice_t);

  void get_tavref(double*, double*, double*, double*, double*, double*, double, double, double, double,

                  double, double, double, int, int, lattice_t);

  void get_Zij(int*, lattice_t);

  void get_Zij2(int*, double*, double*, lattice_t, double, double);

  void get_sijk(double, int, int, int, double*);
@@ -140,26 +139,22 @@ public: 
  double erose(double, double, double, double, double, double, int);

  void interpolate_meam(int);

  double compute_phi(double, int, int);



public:

  void meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, double* atwt,

                   double* alpha, double* b0, double* b1, double* b2,

                   double* b3, double* alat, double* esub, double* asub,

                   double* t0, double* t1, double* t2, double* t3,

                   double* rozero, int* ibar);

  void meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, double* atwt, double* alpha,

                         double* b0, double* b1, double* b2, double* b3, double* alat, double* esub,

                         double* asub, double* t0, double* t1, double* t2, double* t3, double* rozero,

                         int* ibar);

  void meam_setup_param(int which, double value, int nindex, int* index /*index(3)*/, int* errorflag);

  void meam_setup_done(double* cutmax);

  void meam_dens_setup(int atom_nmax, int nall, int n_neigh);

  void meam_dens_init(int i, int ntype, int* type, int* fmap, double** x,

                int numneigh, int* firstneigh, int numneigh_full,

                int* firstneigh_full, int fnoffset, int* errorflag);

  void meam_dens_final(int nlocal, int eflag_either, int eflag_global,

                 int eflag_atom, double* eng_vdwl, double* eatom, int ntype,

                 int* type, int* fmap, int* errorflag);

  void meam_force(int i, int eflag_either, int eflag_global,

            int eflag_atom, int vflag_atom, double* eng_vdwl, double* eatom,

            int ntype, int* type, int* fmap, double** x, int numneigh,

            int* firstneigh, int numneigh_full, int* firstneigh_full,

            int fnoffset, double** f, double** vatom,

  void meam_dens_init(int i, int ntype, int* type, int* fmap, double** x, int numneigh, int* firstneigh,

                      int numneigh_full, int* firstneigh_full, int fnoffset, int* errorflag);

  void meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom, double* eng_vdwl,

                       double* eatom, int ntype, int* type, int* fmap, int* errorflag);

  void meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int vflag_atom, double* eng_vdwl,

                  double* eatom, int ntype, int* type, int* fmap, double** x, int numneigh, int* firstneigh,

                  int numneigh_full, int* firstneigh_full, int fnoffset, double** f, double** vatom,

                  int* errorflag);

};
@@ -180,6 +175,5 @@ public: 
        for (int __k = 0; __k < maxelt; __k++)                                                               \

          arr[__i][__j][__k] = v;                                                                            \

  }



};

#endif

src/USER-MEAMC/meam_dens_final.cpp

+11 −26
Original line number Diff line number Diff line 
#include "meam.h"

#include <math.h>

#include "math_special.h"

#include <math.h>



using namespace LAMMPS_NS;

// Extern "C" declaration has the form:
@@ -21,9 +21,8 @@ using namespace LAMMPS_NS; 
//



void

MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global,

                 int eflag_atom, double* eng_vdwl, double* eatom, int ntype,

                 int* type, int* fmap, int* errorflag)

MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom, double* eng_vdwl,

                      double* eatom, int ntype, int* type, int* fmap, int* errorflag)

{

  int i, elti;

  int m;
@@ -43,14 +42,10 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, 
        rho3[i] = rho3[i] - 3.0 / 5.0 * arho3b[i][m] * arho3b[i][m];

      }

      for (m = 0; m < 6; m++) {

        rho2[i] =

          rho2[i] +

          this->v2D[m] * arho2[i][m] * arho2[i][m];

        rho2[i] = rho2[i] + this->v2D[m] * arho2[i][m] * arho2[i][m];

      }

      for (m = 0; m < 10; m++) {

        rho3[i] =

          rho3[i] +

          this->v3D[m] * arho3[i][m] * arho3[i][m];

        rho3[i] = rho3[i] + this->v3D[m] * arho3[i][m] * arho3[i][m];

      }



      if (rho0[i] > 0.0) {
@@ -69,9 +64,7 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, 
        }

      }



      gamma[i] = t_ave[i][0] * rho1[i] +

                 t_ave[i][1] * rho2[i] +

                 t_ave[i][2] * rho3[i];

      gamma[i] = t_ave[i][0] * rho1[i] + t_ave[i][1] * rho2[i] + t_ave[i][2] * rho3[i];



      if (rho0[i] > 0.0) {

        gamma[i] = gamma[i] / (rho0[i] * rho0[i]);
@@ -88,13 +81,9 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, 
        dGbar = 0.0;

      } else {

        if (this->mix_ref_t == 1) {

          gam = (t_ave[i][0] * shp[0] + t_ave[i][1] * shp[1] +

                 t_ave[i][2] * shp[2]) /

                (Z * Z);

          gam = (t_ave[i][0] * shp[0] + t_ave[i][1] * shp[1] + t_ave[i][2] * shp[2]) / (Z * Z);

        } else {

          gam = (this->t1_meam[elti] * shp[0] +

                 this->t2_meam[elti] * shp[1] +

                 this->t3_meam[elti] * shp[2]) /

          gam = (this->t1_meam[elti] * shp[0] + this->t2_meam[elti] * shp[1] + this->t3_meam[elti] * shp[2]) /

                (Z * Z);

        }

        G_gam(gam, this->ibar_meam[elti], &Gbar, errorflag);
@@ -106,9 +95,7 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, 
          Gbar = 1.0;

          dGbar = 0.0;

        } else {

          gam = (t_ave[i][0] * shp[0] + t_ave[i][1] * shp[1] +

                 t_ave[i][2] * shp[2]) /

                (Z * Z);

          gam = (t_ave[i][0] * shp[0] + t_ave[i][1] * shp[1] + t_ave[i][2] * shp[2]) / (Z * Z);

          dG_gam(gam, this->ibar_meam[elti], &Gbar, &dGbar);

        }

        rho_bkgd = this->rho0_meam[elti] * Z * Gbar;
@@ -196,8 +183,7 @@ MEAM::G_gam(double gamma, int ibar, double* G, int* errorflag) 
      //         e.g. gsmooth_factor is 99, {:

      //         gsmooth_switchpoint = -0.99

      //         G = 0.01*(-0.99/gamma)**99

      *G = 1 / (gsmooth_factor + 1) *

           pow((gsmooth_switchpoint / gamma), gsmooth_factor);

      *G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);

      *G = sqrt(*G);

    } else {

      *G = sqrt(1.0 + gamma);
@@ -237,8 +223,7 @@ MEAM::dG_gam(double gamma, int ibar, double* G, double* dG) 
      //         e.g. gsmooth_factor is 99, {:

      //         gsmooth_switchpoint = -0.99

      //         G = 0.01*(-0.99/gamma)**99

      *G = 1 / (gsmooth_factor + 1) *

           pow((gsmooth_switchpoint / gamma), gsmooth_factor);

      *G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);

      *G = sqrt(*G);

      *dG = -gsmooth_factor * *G / (2.0 * gamma);

    } else {

src/USER-MEAMC/meam_dens_init.cpp

+37 −47
Original line number Diff line number Diff line 
#include "meam.h"

#include <math.h>

#include "math_special.h"

#include <math.h>



using namespace LAMMPS_NS;





void

MEAM::meam_dens_setup(int atom_nmax, int nall, int n_neigh)

{
@@ -68,20 +67,16 @@ MEAM::meam_dens_setup(int atom_nmax, int nall, int n_neigh) 
    rho0[i] = 0.0;

    arho2b[i] = 0.0;

    arho1[i][0] = arho1[i][1] = arho1[i][2] = 0.0;

    for (j = 0; j < 6; j++) arho2[i][j] = 0.0;

    for (j = 0; j < 10; j++) arho3[i][j] = 0.0;

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

      arho2[i][j] = 0.0;

    for (j = 0; j < 10; j++)

      arho3[i][j] = 0.0;

    arho3b[i][0] = arho3b[i][1] = arho3b[i][2] = 0.0;

    t_ave[i][0] = t_ave[i][1] = t_ave[i][2] = 0.0;

    tsq_ave[i][0] = tsq_ave[i][1] = tsq_ave[i][2] = 0.0;

  }

}















//     Extern "C" declaration has the form:

//

//  void meam_dens_init_(int *, int *, int *, double *, int *, int *, int *,
@@ -101,9 +96,8 @@ MEAM::meam_dens_setup(int atom_nmax, int nall, int n_neigh) 
//



void

MEAM::meam_dens_init(int i, int ntype, int* type, int* fmap, double** x,

                int numneigh, int* firstneigh, int numneigh_full,

                int* firstneigh_full, int fnoffset, int* errorflag)

MEAM::meam_dens_init(int i, int ntype, int* type, int* fmap, double** x, int numneigh, int* firstneigh,

                     int numneigh_full, int* firstneigh_full, int fnoffset, int* errorflag)

{

  *errorflag = 0;
@@ -118,9 +112,8 @@ MEAM::meam_dens_init(int i, int ntype, int* type, int* fmap, double** x, 
// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc



void

MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair,

          double** x, int numneigh, int* firstneigh, int numneigh_full,

          int* firstneigh_full, int ntype, int* type, int* fmap)

MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double** x, int numneigh,

                int* firstneigh, int numneigh_full, int* firstneigh_full, int ntype, int* type, int* fmap)

{

  int jn, j, kn, k;

  int elti, eltj, eltk;
@@ -241,8 +234,8 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, 
// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc



void

MEAM::calc_rho1(int i, int ntype, int* type, int* fmap, double** x,

          int numneigh, int* firstneigh, double* scrfcn, double* fcpair)

MEAM::calc_rho1(int i, int ntype, int* type, int* fmap, double** x, int numneigh, int* firstneigh,

                double* scrfcn, double* fcpair)

{

  int jn, j, m, n, p, elti, eltj;

  int nv2, nv3;
@@ -341,8 +334,8 @@ MEAM::calc_rho1(int i, int ntype, int* type, int* fmap, double** x, 
// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc



void

MEAM::screen(int i, int j, double** x, double rijsq, double* sij,

       int numneigh_full, int* firstneigh_full, int ntype, int* type, int* fmap)

MEAM::screen(int i, int j, double** x, double rijsq, double* sij, int numneigh_full, int* firstneigh_full,

             int ntype, int* type, int* fmap)

//     Screening function

//     Inputs:  i = atom 1 id (integer)

//     j = atom 2 id (integer)
@@ -410,9 +403,8 @@ MEAM::screen(int i, int j, double** x, double rijsq, double* sij, 
// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc



void

MEAM::dsij(int i, int j, int k, int jn, int numneigh, double rij2,

     double* dsij1, double* dsij2, int ntype, int* type, int* fmap, double** x,

     double* scrfcn, double* fcpair)

MEAM::dsij(int i, int j, int k, int jn, int numneigh, double rij2, double* dsij1, double* dsij2, int ntype,

           int* type, int* fmap, double** x, double* scrfcn, double* fcpair)

{

  //     Inputs: i,j,k = id's of 3 atom triplet

  //     jn = id of i-j pair
@@ -548,10 +540,8 @@ MEAM::dCfunc2(double rij2, double rik2, double rjk2, double* dCikj1, double* dCi 
  b = rik2 + rjk2;

  denom = rij4 - a * a;

  denom = denom * denom;

  *dCikj1 = 4 * rij2 *

            (rij4 + rik4 + 2 * rik2 * rjk2 - 3 * rjk4 - 2 * rij2 * a) / denom;

  *dCikj2 = 4 * rij2 *

            (rij4 - 3 * rik4 + 2 * rik2 * rjk2 + rjk4 + 2 * rij2 * a) / denom;

  *dCikj1 = 4 * rij2 * (rij4 + rik4 + 2 * rik2 * rjk2 - 3 * rjk4 - 2 * rij2 * a) / denom;

  *dCikj2 = 4 * rij2 * (rij4 - 3 * rik4 + 2 * rik2 * rjk2 + rjk4 + 2 * rij2 * a) / denom;



  (void)(b);

}

src/USER-MEAMC/meam_force.cpp

+68 −111

File changed.

Preview size limit exceeded, changes collapsed.

src/USER-MEAMC/meam_impl.cpp

+2 −3
Original line number Diff line number Diff line
@@ -22,7 +22,8 @@ using namespace LAMMPS_NS; 


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



MEAM::MEAM(Memory *mem) : memory(mem)

MEAM::MEAM(Memory* mem)

  : memory(mem)

{

  phir = phirar = phirar1 = phirar2 = phirar3 = phirar4 = phirar5 = phirar6 = NULL;
@@ -69,5 +70,3 @@ MEAM::~MEAM() 
  memory->destroy(this->dscrfcn);

  memory->destroy(this->fcpair);

}

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