X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Falbe.h;fp=potentials%2Falbe.h;h=96876557f379d1b4e5bbb69793a691ac1b2676cb;hp=39c4df870261ad68b06139ec502ee3058e806c3f;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hpb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0

diff --git a/potentials/albe.h b/potentials/albe.h
index 39c4df8..9687655 100644
--- a/potentials/albe.h
+++ b/potentials/albe.h
@@ -64,31 +64,32 @@ typedef struct s_albe_mult_params {
 	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 c2d2[2];
-	double c2d2_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;
 
 /* function prototypes */
 int albe_mult_set_params(t_moldyn *moldyn,int element1,int elemnt2);
-int albe_mult_i0(t_moldyn *moldyn,t_atom *ai);
-int albe_mult_i0_j0(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-int albe_mult_i0_j0_k0(t_moldyn *moldyn,
-                       t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
-int albe_mult_i0_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-int albe_mult_i0_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-int albe_mult_i0_j2_k0(t_moldyn *moldyn,
-                       t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
-int albe_mult_i0_j3(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+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);
+/* fast */
+int albe_potential_force_calc(t_moldyn *moldyn);
 
 /* albe potential parameter defines */
 
@@ -102,35 +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