X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.h;h=96876557f379d1b4e5bbb69793a691ac1b2676cb;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hp=15386e76e5392f997e26e7e2639108cc24a985a6;hpb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;p=physik%2Fposic.git

diff --git a/potentials/albe.h b/potentials/albe.h
index 15386e7..9687655 100644
--- a/potentials/albe.h
+++ b/potentials/albe.h
@@ -8,39 +8,36 @@
 #ifndef ALBE_H
 #define ALBE_H
 
-#define ALBE_MAXN	16*27
+#define ALBE_MAXN	(4*27)
 
 /* albe exchange type */
 typedef struct s_albe_exchange {
 
-	t_3dvec dist_ij;
-	double d_ij2;
-	double d_ij;
+	t_3dvec dist[ALBE_MAXN];
+	double d2[ALBE_MAXN];
+	double d[ALBE_MAXN];
 
-	t_3dvec dist_ik[ALBE_MAXN];
-	double d_ik2[ALBE_MAXN];
-	double d_ik[ALBE_MAXN];
+	double f_c[ALBE_MAXN];
+	double df_c[ALBE_MAXN];
 
-	double f_c_ik[ALBE_MAXN];
-	double df_c_ik[ALBE_MAXN];
+	double zeta[ALBE_MAXN];
+	t_3dvec dzeta[ALBE_MAXN][ALBE_MAXN];
 
-	double g[ALBE_MAXN];
-	double dg[ALBE_MAXN];
-	double cos_theta[ALBE_MAXN];
+	u8 skip[ALBE_MAXN];
 
-	double *gamma_i;
-	double *c_i;
-	double *d_i;
-	double *h_i;
+	double *gamma_[ALBE_MAXN];
+	double *c_[ALBE_MAXN];
+	double *d_[ALBE_MAXN];
+	double *c2_[ALBE_MAXN];
+	double *d2_[ALBE_MAXN];
+	double *c2d2_[ALBE_MAXN];
+	double *h_[ALBE_MAXN];
 
-	double ci2;
-	double di2;
-	double ci2di2;
-
-	double zeta_ij;
 	double pre_dzeta;
 
-	int kcount;
+	int jcnt;
+	int j2cnt;
+	int kcnt;
 } t_albe_exchange;
 
 /* albe mult (2!) potential parameters */
@@ -65,11 +62,19 @@ typedef struct s_albe_mult_params {
 	double gamma[2];
 	double gamma_m;
 	double c[2];
+	double c2[2];
 	double c_mixed;
+	double c2[2];
+	double c2_mixed;
 	double d[2];
+	double d2[2];
 	double d_mixed;
+	double d2[2];
+	double d2_mixed;
 	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;
@@ -78,11 +83,13 @@ typedef struct s_albe_mult_params {
 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);
+                     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);
+                     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);
+/* fast */
+int albe_potential_force_calc(t_moldyn *moldyn);
 
 /* albe potential parameter defines */
 
@@ -96,35 +103,35 @@ int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc);
 #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_D_SI		0.814719
 #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_A_C		(6.00*EV/1.1671419)
+#define ALBE_B_C		(-2.1671419*6.00*EV/1.1671419)
+#define ALBE_R0_C		1.4276442
+#define ALBE_LAMBDA_C		(2.0099457*sqrt(2.0*2.1671419))
+#define ALBE_MU_C		(2.0099457*sqrt(2.0/2.1671419))
+#define ALBE_GAMMA_C		0.1123327
+#define ALBE_C_C		181.9100526
+#define ALBE_D_C		6.2843249
+#define ALBE_H_C		0.5556181
 #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_A_SIC		(4.36*EV/0.8474739)
+#define ALBE_B_SIC		(-1.8474739*4.36*EV/0.8474739)
 #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_LAMBDA_SIC		(1.6990751*sqrt(2.0*1.8474739))
+#define ALBE_MU_SIC		(1.6990751*sqrt(2.0/1.8474739))
+#define ALBE_GAMMA_SIC		0.0118769
+#define ALBE_C_SIC		273986.61
+#define ALBE_D_SIC		180.31411
 #define ALBE_H_SIC		0.68
 #define ALBE_LC_SIC		4.359