//#include <fcntl.h>
#include "moldyn.h"
+#include "potentials/albe.h"
int usage(char *prog) {
t_moldyn moldyn;
int ret;
- double quality;
+ double quality[2];
if(argc!=2) {
usage(argv[0]);
return ret;
}
- bond_analyze(&moldyn,&quality);
+ /* potential setting */
+ set_potential(&moldyn,MOLDYN_POTENTIAL_AM);
+ albe_mult_set_params(&moldyn,SI,C);
- printf("[bond analyze] quality = %f\n",quality);
+ /* analyzing ... */
+ bond_analyze(&moldyn,quality);
+
+ printf("[bond analyze] quality = %f | %f\n",quality[0],quality[1]);
moldyn_free_save_file(&moldyn);
#include "moldyn.h"
#include "report/report.h"
+/* potential includes */
+#include "potentials/harmonic_oscillator.h"
+#include "potentials/lennard_jones.h"
+#include "potentials/albe.h"
+#ifdef TERSOFF_ORIG
+#include "potentials/tersoff_orig.h"
+#else
+#include "potentials/tersoff.h"
+#endif
+
+
/*
* global variables, pse and atom colors (only needed here)
*/
return 0;
}
-int set_potential1b(t_moldyn *moldyn,pf_func1b func) {
-
- moldyn->func1b=func;
-
- return 0;
-}
-
-int set_potential2b(t_moldyn *moldyn,pf_func2b func) {
-
- moldyn->func2b=func;
-
- return 0;
-}
-
-int set_potential3b_j1(t_moldyn *moldyn,pf_func2b func) {
-
- moldyn->func3b_j1=func;
-
- return 0;
-}
-
-int set_potential3b_j2(t_moldyn *moldyn,pf_func2b func) {
-
- moldyn->func3b_j2=func;
-
- return 0;
-}
-
-int set_potential3b_j3(t_moldyn *moldyn,pf_func2b func) {
-
- moldyn->func3b_j3=func;
-
- return 0;
-}
-
-int set_potential3b_k1(t_moldyn *moldyn,pf_func3b func) {
-
- moldyn->func3b_k1=func;
-
- return 0;
-}
-
-int set_potential3b_k2(t_moldyn *moldyn,pf_func3b func) {
-
- moldyn->func3b_k2=func;
-
- return 0;
-}
-
-int set_potential_params(t_moldyn *moldyn,void *params) {
+int set_potential(t_moldyn *moldyn,u8 type) {
- moldyn->pot_params=params;
+ switch(type) {
+ case MOLDYN_POTENTIAL_TM:
+ moldyn->func1b=tersoff_mult_1bp;
+ moldyn->func3b_j1=tersoff_mult_3bp_j1;
+ moldyn->func3b_k1=tersoff_mult_3bp_k1;
+ moldyn->func3b_j2=tersoff_mult_3bp_j2;
+ moldyn->func3b_k2=tersoff_mult_3bp_k2;
+ // missing: check 2b bond func
+ break;
+ case MOLDYN_POTENTIAL_AM:
+ moldyn->func3b_j1=albe_mult_3bp_j1;
+ moldyn->func3b_k1=albe_mult_3bp_k1;
+ moldyn->func3b_j2=albe_mult_3bp_j2;
+ moldyn->func3b_k2=albe_mult_3bp_k2;
+ moldyn->check_2b_bond=albe_mult_check_2b_bond;
+ break;
+ default:
+ printf("[moldyn] set potential: unknown type %02x\n",
+ type);
+ return -1;
+ }
return 0;
}
if(bc) check_per_bound(moldyn,&dist);
d=v3_absolute_square(&dist);
- /* ignore if greater or equal 2 times cutoff */
- if(d>=4.0*moldyn->cutoff_square)
+ /* ignore if greater cutoff */
+ if(d>moldyn->cutoff_square)
return 0;
/* fill the slots */
int i;
pcc.dr=dr;
- pcc.o1=2.0*moldyn->cutoff/dr;
+ pcc.o1=moldyn->cutoff/dr;
pcc.o2=2*pcc.o1;
if(pcc.o1*dr<=moldyn->cutoff)
d=v3_absolute_square(&dist);
/* ignore if greater or equal cutoff */
- if(d>=moldyn->cutoff_square)
+ if(d>moldyn->cutoff_square)
return 0;
+ /* check for potential bond */
+ if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
+ return 0;
+
+ d=sqrt(d);
+
/* now count this bonding ... */
ba=data;
// by now: # bonds of type 'a-4b' and 'b-4a' / # bonds total
int qcnt;
+ int ccnt,cset;
t_ba ba;
int i;
t_atom *atom;
memset(ba.bcnt,0,moldyn->count*sizeof(int));
ba.tcnt=0;
-
qcnt=0;
+ ccnt=0;
+ cset=0;
atom=moldyn->atom;
qcnt+=4;
}
else {
- if((ba.acnt[i]==4)&(ba.bcnt[i]==0))
+ if((ba.acnt[i]==4)&(ba.bcnt[i]==0)) {
qcnt+=4;
+ ccnt+=1;
+ }
+ cset+=1;
}
}
-printf("%d %d\n",qcnt,ba.tcnt);
- if(quality)
- *quality=1.0*qcnt/ba.tcnt;
- else
- printf("[moldyn] bond analyze: quality = %f\n",
- 1.0*qcnt/ba.tcnt);
+ printf("[moldyn] bond analyze: c_cnt=%d | set=%d\n",ccnt,cset);
+ printf("[moldyn] bond analyze: q_cnt=%d | tot=%d\n",qcnt,ba.tcnt);
+
+ if(quality) {
+ quality[0]=1.0*ccnt/cset;
+ quality[1]=1.0*qcnt/ba.tcnt;
+ }
+ else {
+ printf("[moldyn] bond analyze: c_bnd_q=%f\n",1.0*qcnt/ba.tcnt);
+ printf("[moldyn] bond analyze: tot_q=%f\n",1.0*qcnt/ba.tcnt);
+ }
return 0;
}
t_random random; /* random interface */
double debug; /* debugging stuff, ignore */
+
+ /* potential 2 body check function */
+ int (*check_2b_bond)(struct s_moldyn *moldyn,
+ t_atom *itom,t_atom *jtom,u8 bc);
} t_moldyn;
typedef struct s_pcc {
#define MOLDYN_POTENTIAL_HO 0x00
#define MOLDYN_POTENTIAL_LJ 0x01
#define MOLDYN_POTENTIAL_TM 0x02
+#define MOLDYN_POTENTIAL_AM 0x03
#define LOG_TOTAL_ENERGY 0x01
#define LOG_TOTAL_MOMENTUM 0x02
//#define LJ_SIGMA_SI (0.5*sqrt(2.0)*LC_SI/1.122462) /* A */
#define LJ_EPSILON_SI (2.1678*EV) /* NA */
-#define TM_R_SI 2.7 /* A */
-#define TM_S_SI 3.0 /* A */
-#define TM_A_SI (1830.8*EV) /* NA */
-#define TM_B_SI (471.18*EV) /* NA */
-#define TM_LAMBDA_SI 2.4799 /* 1/A */
-#define TM_MU_SI 1.7322 /* 1/A */
-#define TM_BETA_SI 1.1000e-6
-#define TM_N_SI 0.78734
-#define TM_C_SI 1.0039e5
-#define TM_D_SI 16.217
-#define TM_H_SI -0.59825
-
-#define TM_R_C 1.8 /* A */
-#define TM_S_C 2.1 /* A */
-#define TM_A_C (1393.6*EV) /* NA */
-#define TM_B_C (346.7*EV) /* NA */
-#define TM_LAMBDA_C 3.4879 /* 1/A */
-#define TM_MU_C 2.2119 /* 1/A */
-#define TM_BETA_C 1.5724e-7
-#define TM_N_C 0.72751
-#define TM_C_C 3.8049e4
-#define TM_D_C 4.384
-#define TM_H_C -0.57058
-
-#define TM_CHI_SIC 0.9776
-
-#define TM_LC_SIC 4.32 /* A */
-
-#define ALBE_R_SI (2.82-0.14)
-#define ALBE_S_SI (2.82+0.14)
-#define ALBE_A_SI (3.24*EV/0.842)
-#define ALBE_B_SI (-1.842*3.24*EV/0.842)
-#define ALBE_R0_SI 2.232
-#define ALBE_LAMBDA_SI (1.4761*sqrt(2.0*1.842))
-#define ALBE_MU_SI (1.4761*sqrt(2.0/1.842))
-#define ALBE_GAMMA_SI 0.114354
-#define ALBE_C_SI 2.00494
-#define ALBE_D_SI 0.81472
-#define ALBE_H_SI 0.259
-
-#define ALBE_LC_SI 5.429
-
-#define ALBE_R_C (2.00-0.15)
-#define ALBE_S_C (2.00+0.15)
-#define ALBE_A_C (6.00*EV/1.167)
-#define ALBE_B_C (-2.167*6.00*EV/1.167)
-#define ALBE_R0_C 1.4276
-#define ALBE_LAMBDA_C (2.0099*sqrt(2.0*2.167))
-#define ALBE_MU_C (2.0099*sqrt(2.0/2.167))
-#define ALBE_GAMMA_C 0.11233
-#define ALBE_C_C 181.910
-#define ALBE_D_C 6.28433
-#define ALBE_H_C 0.5556
-
-#define ALBE_LC_C 3.566
-
-#define ALBE_R_SIC (2.40-0.20)
-#define ALBE_S_SIC (2.40+0.20)
-#define ALBE_A_SIC (4.36*EV/0.847)
-#define ALBE_B_SIC (-1.847*4.36*EV/0.847)
-#define ALBE_R0_SIC 1.79
-#define ALBE_LAMBDA_SIC (1.6991*sqrt(2.0*1.847))
-#define ALBE_MU_SIC (1.6991*sqrt(2.0/1.847))
-#define ALBE_GAMMA_SIC 0.011877
-#define ALBE_C_SIC 273987
-#define ALBE_D_SIC 180.314
-#define ALBE_H_SIC 0.68
-
-#define ALBE_LC_SIC 4.359
-
-
/*
* lattice types
*/
*
*/
-typedef int (*pf_func1b)(t_moldyn *,t_atom *);
-typedef int (*pf_func2b)(t_moldyn *,t_atom *,t_atom *,u8);
-typedef int (*pf_func3b)(t_moldyn *,t_atom *,t_atom *,t_atom *,u8);
-
int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
int moldyn_shutdown(t_moldyn *moldyn);
int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
int set_nn_dist(t_moldyn *moldyn,double dist);
int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z);
-int set_potential1b(t_moldyn *moldyn,pf_func1b func);
-int set_potential2b(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_j1(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_j2(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_j3(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_k1(t_moldyn *moldyn,pf_func3b func);
-int set_potential3b_k2(t_moldyn *moldyn,pf_func3b func);
-int set_potential_params(t_moldyn *moldyn,void *params);
+int set_potential(t_moldyn *moldyn,u8 type);
int set_avg_skip(t_moldyn *moldyn,int skip);
return ret;
}
- //moldyn.cutoff*=2;
- //moldyn.cutoff_square*=4;
+ moldyn.cutoff*=2;
+ moldyn.cutoff_square*=4;
dr=atof(argv[2]);
- slots=2.0*moldyn.cutoff/dr;
+ slots=moldyn.cutoff/dr;
printf("[pair corr calc]\n");
printf(" slots: %d\n",slots);
printf(" cutoff: %f\n",moldyn.cutoff);
#include "albe.h"
/* create mixed terms from parameters and set them */
-int albe_mult_complete_params(t_albe_mult_params *p) {
+int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
- printf("[moldyn] albe parameter completion\n");
+ t_albe_mult_params *p;
+
+ /* alloc mem for potential parameters */
+ moldyn->pot_params=malloc(sizeof(t_albe_mult_params));
+ if(moldyn->pot_params==NULL) {
+ perror("[albe] pot params alloc");
+ return -1;
+ }
+
+ /* these are now albe parameters */
+ p=moldyn->pot_params;
+
+ // only 1 combination by now :p
+ switch(element1) {
+ case SI:
+ /* type: silicon */
+ p->S[0]=ALBE_S_SI;
+ p->R[0]=ALBE_R_SI;
+ p->A[0]=ALBE_A_SI;
+ p->B[0]=ALBE_B_SI;
+ p->r0[0]=ALBE_R0_SI;
+ p->lambda[0]=ALBE_LAMBDA_SI;
+ p->mu[0]=ALBE_MU_SI;
+ p->gamma[0]=ALBE_GAMMA_SI;
+ p->c[0]=ALBE_C_SI;
+ p->d[0]=ALBE_D_SI;
+ p->h[0]=ALBE_H_SI;
+ switch(element2) {
+ case C:
+ /* type: carbon */
+ p->S[1]=ALBE_S_C;
+ p->R[1]=ALBE_R_C;
+ p->A[1]=ALBE_A_C;
+ p->B[1]=ALBE_B_C;
+ p->r0[1]=ALBE_R0_C;
+ p->lambda[1]=ALBE_LAMBDA_C;
+ p->mu[1]=ALBE_MU_C;
+ p->gamma[1]=ALBE_GAMMA_C;
+ p->c[1]=ALBE_C_C;
+ p->d[1]=ALBE_D_C;
+ p->h[1]=ALBE_H_C;
+ /* mixed type: silicon carbide */
+ p->Smixed=ALBE_S_SIC;
+ p->Rmixed=ALBE_R_SIC;
+ p->Amixed=ALBE_A_SIC;
+ p->Bmixed=ALBE_B_SIC;
+ p->r0_mixed=ALBE_R0_SIC;
+ p->lambda_m=ALBE_LAMBDA_SIC;
+ p->mu_m=ALBE_MU_SIC;
+ p->gamma_m=ALBE_GAMMA_SIC;
+ p->c_mixed=ALBE_C_SIC;
+ p->d_mixed=ALBE_D_SIC;
+ p->h_mixed=ALBE_H_SIC;
+ break;
+ default:
+ printf("[albe] WARNING: element2\n");
+ return -1;
+ }
+ break;
+ default:
+ printf("[albe] WARNING: element1\n");
+ return -1;
+ }
+
+ printf("[albe] parameter completion\n");
p->S2[0]=p->S[0]*p->S[0];
p->S2[1]=p->S[1]*p->S[1];
p->S2mixed=p->Smixed*p->Smixed;
- printf("[moldyn] albe mult parameter info:\n");
+ printf("[albe] mult parameter info:\n");
printf(" S (A) | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
printf(" R (A) | %f | %f | %f\n",p->R[0],p->R[1],p->Rmixed);
printf(" A (eV) | %f | %f | %f\n",p->A[0]/EV,p->A[1]/EV,p->Amixed/EV);
return 0;
}
+
+int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc) {
+
+ t_albe_mult_params *params;
+ t_3dvec dist;
+ double d;
+ u8 brand;
+
+ v3_sub(&dist,&(jtom->r),&(itom->r));
+ if(bc) check_per_bound(moldyn,&dist);
+ d=v3_absolute_square(&dist);
+
+ params=moldyn->pot_params;
+ brand=itom->brand;
+
+ if(brand==jtom->brand) {
+ if(d<=params->S2[brand])
+ return TRUE;
+ }
+ else {
+ if(d<=params->S2mixed)
+ return TRUE;
+ }
+
+ return FALSE;
+}
} t_albe_mult_params;
/* function prototypes */
-int albe_mult_complete_params(t_albe_mult_params *p);
+int albe_mult_set_params(t_moldyn *moldyn,int element1,int elemnt2);
int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int albe_mult_3bp_k1(t_moldyn *moldyn,
t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int albe_mult_3bp_k2(t_moldyn *moldyn,
t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc);
+
+/* albe potential parameter defines */
+
+// silicon
+#define ALBE_R_SI (2.82-0.14)
+#define ALBE_S_SI (2.82+0.14)
+#define ALBE_A_SI (3.24*EV/0.842)
+#define ALBE_B_SI (-1.842*3.24*EV/0.842)
+#define ALBE_R0_SI 2.232
+#define ALBE_LAMBDA_SI (1.4761*sqrt(2.0*1.842))
+#define ALBE_MU_SI (1.4761*sqrt(2.0/1.842))
+#define ALBE_GAMMA_SI 0.114354
+#define ALBE_C_SI 2.00494
+#define ALBE_D_SI 0.81472
+#define ALBE_H_SI 0.259
+#define ALBE_LC_SI 5.429
+
+// carbon
+#define ALBE_R_C (2.00-0.15)
+#define ALBE_S_C (2.00+0.15)
+#define ALBE_A_C (6.00*EV/1.167)
+#define ALBE_B_C (-2.167*6.00*EV/1.167)
+#define ALBE_R0_C 1.4276
+#define ALBE_LAMBDA_C (2.0099*sqrt(2.0*2.167))
+#define ALBE_MU_C (2.0099*sqrt(2.0/2.167))
+#define ALBE_GAMMA_C 0.11233
+#define ALBE_C_C 181.910
+#define ALBE_D_C 6.28433
+#define ALBE_H_C 0.5556
+#define ALBE_LC_C 3.566
+
+// mixed: silicon carbide
+#define ALBE_R_SIC (2.40-0.20)
+#define ALBE_S_SIC (2.40+0.20)
+#define ALBE_A_SIC (4.36*EV/0.847)
+#define ALBE_B_SIC (-1.847*4.36*EV/0.847)
+#define ALBE_R0_SIC 1.79
+#define ALBE_LAMBDA_SIC (1.6991*sqrt(2.0*1.847))
+#define ALBE_MU_SIC (1.6991*sqrt(2.0/1.847))
+#define ALBE_GAMMA_SIC 0.011877
+#define ALBE_C_SIC 273987
+#define ALBE_D_SIC 180.314
+#define ALBE_H_SIC 0.68
+#define ALBE_LC_SIC 4.359
#endif
#include "tersoff.h"
/* create mixed terms from parameters and set them */
-int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
+int tersoff_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
- printf("[moldyn] tersoff parameter completion\n");
+ t_tersoff_mult_params *p;
+
+ /* alloc mem for potential parameters */
+ moldyn->pot_params=malloc(sizeof(t_tersoff_mult_params));
+ if(moldyn->pot_params==NULL) {
+ perror("[tersoff] pot params alloc");
+ return -1;
+ }
+
+ /* these are now tersoff parameters */
+ p=moldyn->pot_params;
+
+ // only 1 combination by now :p
+ switch(element1) {
+ case SI:
+ /* type: silicon */
+ p->S[0]=TM_S_SI;
+ p->R[0]=TM_R_SI;
+ p->A[0]=TM_A_SI;
+ p->B[0]=TM_B_SI;
+ p->lambda[0]=TM_LAMBDA_SI;
+ p->mu[0]=TM_MU_SI;
+ p->beta[0]=TM_BETA_SI;
+ p->n[0]=TM_N_SI;
+ p->c[0]=TM_C_SI;
+ p->d[0]=TM_D_SI;
+ p->h[0]=TM_H_SI;
+ switch(element2) {
+ case C:
+ p->chi=TM_CHI_SIC;
+ break;
+ default:
+ printf("[tersoff] WARNING: element2\n");
+ return -1;
+ }
+ break;
+ default:
+ printf("[tersoff] WARNING: element1\n");
+ return -1;
+ }
+
+ switch(element2) {
+ case C:
+ /* type carbon */
+ p->S[1]=TM_S_C;
+ p->R[1]=TM_R_C;
+ p->A[1]=TM_A_C;
+ p->B[1]=TM_B_C;
+ p->lambda[1]=TM_LAMBDA_C;
+ p->mu[1]=TM_MU_C;
+ p->beta[1]=TM_BETA_C;
+ p->n[1]=TM_N_C;
+ p->c[1]=TM_C_C;
+ p->d[1]=TM_D_C;
+ p->h[1]=TM_H_C;
+ break;
+ default:
+ printf("[tersoff] WARNING: element1\n");
+ return -1;
+ }
+
+ printf("[tersoff] parameter completion\n");
p->S2[0]=p->S[0]*p->S[0];
p->S2[1]=p->S[1]*p->S[1];
p->Smixed=sqrt(p->S[0]*p->S[1]);
p->lambda_m=0.5*(p->lambda[0]+p->lambda[1]);
p->mu_m=0.5*(p->mu[0]+p->mu[1]);
- printf("[moldyn] tersoff mult parameter info:\n");
+ printf("[tersoff] mult parameter info:\n");
printf(" S (A) | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
printf(" R (A) | %f | %f | %f\n",p->R[0],p->R[1],p->Rmixed);
printf(" A (eV) | %f | %f | %f\n",p->A[0]/EV,p->A[1]/EV,p->Amixed/EV);
} t_tersoff_mult_params;
/* function prototypes */
-int tersoff_mult_complete_params(t_tersoff_mult_params *p);
+int tersoff_mult_set_params(t_moldyn *moldyn,int element1,int element2);
int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int tersoff_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int tersoff_mult_3bp_k2(t_moldyn *moldyn,
t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+/* tersoff potential paramter defines */
+
+// silicon
+#define TM_R_SI 2.7 /* A */
+#define TM_S_SI 3.0 /* A */
+#define TM_A_SI (1830.8*EV) /* NA */
+#define TM_B_SI (471.18*EV) /* NA */
+#define TM_LAMBDA_SI 2.4799 /* 1/A */
+#define TM_MU_SI 1.7322 /* 1/A */
+#define TM_BETA_SI 1.1000e-6
+#define TM_N_SI 0.78734
+#define TM_C_SI 1.0039e5
+#define TM_D_SI 16.217
+#define TM_H_SI -0.59825
+
+// carbon
+#define TM_R_C 1.8 /* A */
+#define TM_S_C 2.1 /* A */
+#define TM_A_C (1393.6*EV) /* NA */
+#define TM_B_C (346.7*EV) /* NA */
+#define TM_LAMBDA_C 3.4879 /* 1/A */
+#define TM_MU_C 2.2119 /* 1/A */
+#define TM_BETA_C 1.5724e-7
+#define TM_N_C 0.72751
+#define TM_C_C 3.8049e4
+#define TM_D_C 4.384
+#define TM_H_C -0.57058
+
+// mixed: silicon carbide
+#define TM_CHI_SIC 0.9776
+#define TM_LC_SIC 4.32 /* A */
+
#endif
/* hook parameter structure */
t_hp hookparam;
- /* potential parameters */
- t_tersoff_mult_params tp;
- t_albe_mult_params ap;
-
/* testing location & velocity vector */
t_3dvec r,v;
memset(&r,0,sizeof(t_3dvec));
/* choose potential */
#ifdef ALBE
- set_potential3b_j1(&md,albe_mult_3bp_j1);
- set_potential3b_k1(&md,albe_mult_3bp_k1);
- set_potential3b_j2(&md,albe_mult_3bp_j2);
- set_potential3b_k2(&md,albe_mult_3bp_k2);
-#else
- set_potential1b(&md,tersoff_mult_1bp);
- set_potential3b_j1(&md,tersoff_mult_3bp_j1);
- set_potential3b_k1(&md,tersoff_mult_3bp_k1);
- set_potential3b_j2(&md,tersoff_mult_3bp_j2);
- set_potential3b_k2(&md,tersoff_mult_3bp_k2);
-#endif
-
-#ifdef ALBE
- set_potential_params(&md,&ap);
+ set_potential(&md,MOLDYN_POTENTIAL_AM);
#else
- set_potential_params(&md,&tp);
+ set_potential(&md,MOLDYN_POTENTIAL_TM);
#endif
/* cutoff radius & bondlen */
/*
* tersoff mult potential parameters for SiC
*/
- tp.S[0]=TM_S_SI;
- tp.R[0]=TM_R_SI;
- tp.A[0]=TM_A_SI;
- tp.B[0]=TM_B_SI;
- tp.lambda[0]=TM_LAMBDA_SI;
- tp.mu[0]=TM_MU_SI;
- tp.beta[0]=TM_BETA_SI;
- tp.n[0]=TM_N_SI;
- tp.c[0]=TM_C_SI;
- tp.d[0]=TM_D_SI;
- tp.h[0]=TM_H_SI;
-
- tp.S[1]=TM_S_C;
- tp.R[1]=TM_R_C;
- tp.A[1]=TM_A_C;
- tp.B[1]=TM_B_C;
- tp.lambda[1]=TM_LAMBDA_C;
- tp.mu[1]=TM_MU_C;
- tp.beta[1]=TM_BETA_C;
- tp.n[1]=TM_N_C;
- tp.c[1]=TM_C_C;
- tp.d[1]=TM_D_C;
- tp.h[1]=TM_H_C;
-
- tp.chi=TM_CHI_SIC;
-
- tersoff_mult_complete_params(&tp);
+ tersoff_mult_set_params(&md,SI,C);
/*
* albe mult potential parameters for SiC
*/
- ap.S[0]=ALBE_S_SI;
- ap.R[0]=ALBE_R_SI;
- ap.A[0]=ALBE_A_SI;
- ap.B[0]=ALBE_B_SI;
- ap.r0[0]=ALBE_R0_SI;
- ap.lambda[0]=ALBE_LAMBDA_SI;
- ap.mu[0]=ALBE_MU_SI;
- ap.gamma[0]=ALBE_GAMMA_SI;
- ap.c[0]=ALBE_C_SI;
- ap.d[0]=ALBE_D_SI;
- ap.h[0]=ALBE_H_SI;
-
- ap.S[1]=ALBE_S_C;
- ap.R[1]=ALBE_R_C;
- ap.A[1]=ALBE_A_C;
- ap.B[1]=ALBE_B_C;
- ap.r0[1]=ALBE_R0_C;
- ap.lambda[1]=ALBE_LAMBDA_C;
- ap.mu[1]=ALBE_MU_C;
- ap.gamma[1]=ALBE_GAMMA_C;
- ap.c[1]=ALBE_C_C;
- ap.d[1]=ALBE_D_C;
- ap.h[1]=ALBE_H_C;
-
- ap.Smixed=ALBE_S_SIC;
- ap.Rmixed=ALBE_R_SIC;
- ap.Amixed=ALBE_A_SIC;
- ap.Bmixed=ALBE_B_SIC;
- ap.r0_mixed=ALBE_R0_SIC;
- ap.lambda_m=ALBE_LAMBDA_SIC;
- ap.mu_m=ALBE_MU_SIC;
- ap.gamma_m=ALBE_GAMMA_SIC;
- ap.c_mixed=ALBE_C_SIC;
- ap.d_mixed=ALBE_D_SIC;
- ap.h_mixed=ALBE_H_SIC;
-
- albe_mult_complete_params(&ap);
+ albe_mult_set_params(&md,SI,C);
/* set (initial) dimensions of simulation volume */
#ifdef ALBE
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