/*
- * albe.c - albe potential
+ * albe_orig.c - albe potential
*
* author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
*
#include "../moldyn.h"
#include "../math/math.h"
-#include "albe.h"
+#include "albe_orig.h"
/* create mixed terms from parameters and set them */
-int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
+int albe_orig_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
- t_albe_mult_params *p;
+ t_albe_orig_mult_params *p;
// set cutoff before parameters (actually only necessary for some pots)
if(moldyn->cutoff==0.0) {
- printf("[albe] WARNING: no cutoff!\n");
+ printf("[albe orig] WARNING: no cutoff!\n");
return -1;
}
/* alloc mem for potential parameters */
moldyn->pot_params=malloc(sizeof(t_albe_mult_params));
if(moldyn->pot_params==NULL) {
- perror("[albe] pot params alloc");
+ perror("[albe orig] pot params alloc");
return -1;
}
p->mu[0]=ALBE_MU_SI;
p->gamma[0]=ALBE_GAMMA_SI;
p->c[0]=ALBE_C_SI;
+ p->c2[0]=p->c[0]*p->c[0];
p->d[0]=ALBE_D_SI;
+ p->d2[0]=p->d[0]*p->d[0];
+ p->c2d2[0]=p->c2[0]/p->d2[0];
p->h[0]=ALBE_H_SI;
switch(element2) {
case C:
p->mu[1]=ALBE_MU_C;
p->gamma[1]=ALBE_GAMMA_C;
p->c[1]=ALBE_C_C;
+ p->c2[1]=p->c[1]*p->c[1];
p->d[1]=ALBE_D_C;
+ p->d2[1]=p->d[1]*p->d[1];
+ p->c2d2[1]=p->c2[1]/p->d2[1];
p->h[1]=ALBE_H_C;
/* mixed type: silicon carbide */
p->Smixed=ALBE_S_SIC;
p->mu_m=ALBE_MU_SIC;
p->gamma_m=ALBE_GAMMA_SIC;
p->c_mixed=ALBE_C_SIC;
+ p->c2_m=p->c_mixed*p->c_mixed;
p->d_mixed=ALBE_D_SIC;
+ p->d2_m=p->d_mixed*p->d_mixed;
+ p->c2d2_m=p->c2_m/p->d2_m;
p->h_mixed=ALBE_H_SIC;
break;
default:
- printf("[albe] WARNING: element2\n");
+ printf("[albe orig] WARNING: element2");
+ printf("\n");
return -1;
}
break;
default:
- printf("[albe] WARNING: element1\n");
+ printf("[albe orig] WARNING: element1\n");
return -1;
}
- printf("[albe] parameter completion\n");
+ printf("[albe orig] 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("[albe] mult parameter info:\n");
+ printf("[albe orig] 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);
printf(" lambda | %f | %f | %f\n",p->lambda[0],p->lambda[1],
p->lambda_m);
printf(" mu | %f | %f | %f\n",p->mu[0],p->mu[1],p->mu_m);
- printf(" gamma | %f | %f\n",p->gamma[0],p->gamma[1]);
- printf(" c | %f | %f\n",p->c[0],p->c[1]);
- printf(" d | %f | %f\n",p->d[0],p->d[1]);
- printf(" h | %f | %f\n",p->h[0],p->h[1]);
+ printf(" gamma | %f | %f | %f\n",p->gamma[0],p->gamma[1],p->gamma_m);
+ printf(" c | %f | %f | %f\n",p->c[0],p->c[1],p->c_mixed);
+ printf(" d | %f | %f | %f\n",p->d[0],p->d[1],p->d_mixed);
+ printf(" h | %f | %f | %f\n",p->h[0],p->h[1],p->h_mixed);
return 0;
}
/* albe 3 body potential function (first ij loop) */
-int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
+int albe_orig_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
- t_albe_mult_params *params;
- t_albe_exchange *exchange;
+ t_albe_orig_mult_params *params;
+ t_albe_orig_exchange *exchange;
unsigned char brand;
double S2;
t_3dvec dist_ij;
}
/* albe 3 body potential function (first k loop) */
-int albe_mult_3bp_k1(t_moldyn *moldyn,
- t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+int albe_orig_mult_3bp_k1(t_moldyn *moldyn,
+ t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
- t_albe_mult_params *params;
- t_albe_exchange *exchange;
+ t_albe_orig_mult_params *params;
+ t_albe_orig_exchange *exchange;
unsigned char brand;
double R,S,S2;
t_3dvec dist_ij,dist_ik;
double f_c_ik,df_c_ik;
int kcount;
+ /* continue if aj equals ak */
+ if(aj==ak)
+ return 0;
+
params=moldyn->pot_params;
exchange=&(params->exchange);
kcount=exchange->kcount;
- if(kcount>ALBE_MAXN) {
+ if(kcount>ALBE_ORIG_MAXN) {
printf("FATAL: neighbours = %d\n",kcount);
printf(" -> %d %d %d\n",ai->tag,aj->tag,ak->tag);
}
exchange->c_i=&(params->c[brand]);
exchange->d_i=&(params->d[brand]);
exchange->h_i=&(params->h[brand]);
+ exchange->ci2=&(params->c2[brand]);
+ exchange->di2=&(params->d2[brand]);
+ exchange->ci2di2=&(params->c2d2[brand]);
}
else {
R=params->Rmixed;
exchange->c_i=&(params->c_mixed);
exchange->d_i=&(params->d_mixed);
exchange->h_i=&(params->h_mixed);
+ exchange->ci2=&(params->c2_m);
+ exchange->di2=&(params->d2_m);
+ exchange->ci2di2=&(params->c2d2_m);
}
- exchange->ci2=*(exchange->c_i)**(exchange->c_i);
- exchange->di2=*(exchange->d_i)**(exchange->d_i);
- exchange->ci2di2=exchange->ci2/exchange->di2;
/* dist_ik, d_ik2 */
v3_sub(&dist_ik,&(ak->r),&(ai->r));
/* g_ijk */
h_cos=*(exchange->h_i)+cos_theta; // + in albe formalism
- d2_h_cos2=exchange->di2+(h_cos*h_cos);
- frac=exchange->ci2/d2_h_cos2;
- g=*(exchange->gamma_i)*(1.0+exchange->ci2di2-frac);
+ d2_h_cos2=*(exchange->di2)+(h_cos*h_cos);
+ frac=*(exchange->ci2)/d2_h_cos2;
+ g=*(exchange->gamma_i)*(1.0+*(exchange->ci2di2)-frac);
dg=2.0*frac**(exchange->gamma_i)*h_cos/d2_h_cos2; // + in albe f..
/* zeta sum += f_c_ik * g_ijk */
return 0;
}
-int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
+int albe_orig_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
- t_albe_mult_params *params;
- t_albe_exchange *exchange;
+ t_albe_orig_mult_params *params;
+ t_albe_orig_exchange *exchange;
t_3dvec force;
double f_a,df_a,b,db,f_c,df_c;
double f_r,df_r;
}
/* albe 3 body potential function (second k loop) */
-int albe_mult_3bp_k2(t_moldyn *moldyn,
- t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+int albe_orig_mult_3bp_k2(t_moldyn *moldyn,
+ t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
- t_albe_mult_params *params;
- t_albe_exchange *exchange;
+ t_albe_orig_mult_params *params;
+ t_albe_orig_exchange *exchange;
int kcount;
t_3dvec dist_ik,dist_ij;
double d_ik2,d_ik,d_ij2,d_ij;
t_3dvec dcosdrj,dcosdrk;
t_3dvec force,tmp;
+ /* continue if aj equals ak */
+ if(aj==ak)
+ return 0;
+
params=moldyn->pot_params;
exchange=&(params->exchange);
kcount=exchange->kcount;
}
-int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc) {
+int albe_orig_mult_check_2b_bond(t_moldyn *moldyn,
+ t_atom *itom,t_atom *jtom,u8 bc) {
- t_albe_mult_params *params;
+ t_albe_orig_mult_params *params;
t_3dvec dist;
double d;
u8 brand;
/*
- * albe.h - albe potential header file
+ * albe_orig.h - albe potential header file
*
* author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
*
*/
-#ifndef ALBE_H
-#define ALBE_H
+#ifndef ALBE_ORIG_H
+#define ALBE_ORIG_H
-#define ALBE_MAXN 16*27
+/* albe constants */
+#include "albe.h"
+
+#define ALBE_ORIG_MAXN 16*27
/* albe exchange type */
-typedef struct s_albe_exchange {
+typedef struct s_albe_orig_exchange {
t_3dvec dist_ij;
double d_ij2;
double d_ij;
- t_3dvec dist_ik[ALBE_MAXN];
- double d_ik2[ALBE_MAXN];
- double d_ik[ALBE_MAXN];
+ t_3dvec dist_ik[ALBE_ORIG_MAXN];
+ double d_ik2[ALBE_ORIG_MAXN];
+ double d_ik[ALBE_ORIG_MAXN];
- double f_c_ik[ALBE_MAXN];
- double df_c_ik[ALBE_MAXN];
+ double f_c_ik[ALBE_ORIG_MAXN];
+ double df_c_ik[ALBE_ORIG_MAXN];
- double g[ALBE_MAXN];
- double dg[ALBE_MAXN];
- double cos_theta[ALBE_MAXN];
+ double g[ALBE_ORIG_MAXN];
+ double dg[ALBE_ORIG_MAXN];
+ double cos_theta[ALBE_ORIG_MAXN];
double *gamma_i;
double *c_i;
double *d_i;
double *h_i;
- double ci2;
- double di2;
- double ci2di2;
+ double *ci2;
+ double *di2;
+ double *ci2di2;
double zeta_ij;
double pre_dzeta;
int kcount;
-} t_albe_exchange;
+} t_albe_orig_exchange;
/* albe mult (2!) potential parameters */
-typedef struct s_albe_mult_params {
+typedef struct s_albe_orig_mult_params {
double S[2]; /* albe cutoff radii */
double S2[2]; /* albe cutoff radii squared */
double R[2]; /* albe cutoff radii */
double gamma[2];
double gamma_m;
double c[2];
+ double c2[2];
double c_mixed;
+ double c2_m;
double d[2];
+ double d2[2];
double d_mixed;
+ double d2_m;
double h[2];
double h_mixed;
+ double c2d2[2];
+ double c2d2_m;
- t_albe_exchange exchange; /* exchange between 2bp and 3bp calc */
-} t_albe_mult_params;
+ t_albe_orig_exchange exchange; /* exchange between 2bp and 3bp calc */
+} t_albe_orig_mult_params;
/* function prototypes */
-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);
+int albe_orig_mult_set_params(t_moldyn *moldyn,int element1,int elemnt2);
+int albe_orig_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int albe_orig_mult_3bp_k1(t_moldyn *moldyn,
+ t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int albe_orig_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int albe_orig_mult_3bp_k2(t_moldyn *moldyn,
+ t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int albe_orig_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
+// -> albe.h
#endif
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