X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.h;fp=potentials%2Falbe.h;h=35a0762a87a4f854ad8753c69c16ab8fdd363cfe;hb=a70de3dccbf0a01c39c2643818ec86c0b465caba;hp=0000000000000000000000000000000000000000;hpb=acdd9a6aa72f3692ccd03cc0df20e3d60555f555;p=physik%2Fposic.git

diff --git a/potentials/albe.h b/potentials/albe.h
new file mode 100644
index 0000000..35a0762
--- /dev/null
+++ b/potentials/albe.h
@@ -0,0 +1,84 @@
+/*
+ * albe.h - albe potential header file
+ *
+ * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
+ *
+ */
+
+#ifndef ALBE_H
+#define ALBE_H
+
+#define ALBE_MAXN	16*27
+
+/* albe exchange type */
+typedef struct s_albe_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];
+
+	double f_c_ik[ALBE_MAXN];
+	double df_c_ik[ALBE_MAXN];
+
+	double g[ALBE_MAXN];
+	double dg[ALBE_MAXN];
+	double cos_theta[ALBE_MAXN];
+
+	double *gamma_i;
+	double *c_i;
+	double *d_i;
+	double *h_i;
+
+	double ci2;
+	double di2;
+	double ci2di2;
+
+	double zeta_ij;
+	double pre_dzeta;
+
+	int kcount;
+} t_albe_exchange;
+
+/* albe mult (2!) potential parameters */
+typedef struct s_albe_mult_params {
+	double S[2];		/* albe cutoff radii */
+	double S2[2];		/* albe cutoff radii squared */
+	double R[2];		/* albe cutoff radii */
+	double Smixed;		/* mixed S radius */
+	double S2mixed;		/* mixed S radius squared */
+	double Rmixed;		/* mixed R radius */
+	double A[2];		/* factor of albe attractive part */
+	double B[2];		/* factor of albe repulsive part */
+	double r0[2];		/* r_0 */
+	double Amixed;		/* mixed A factor */
+	double Bmixed;		/* mixed B factor */
+	double r0_mixed;	/* mixed r_0 */
+	double lambda[2];	/* albe lambda */
+	double lambda_m;	/* mixed lambda */
+	double mu[2];		/* albe mu */
+	double mu_m;		/* mixed mu */
+
+	double gamma[2];
+	double c[2];
+	double d[2];
+	double h[2];
+
+	t_albe_exchange exchange;	/* exchange between 2bp and 3bp calc */
+} t_albe_mult_params;
+
+/* function prototypes */
+int albe_mult_complete_params(t_albe_mult_params *p);
+int albe_mult_1bp(t_moldyn *moldyn,t_atom *ai);
+int albe_mult_2bp(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);
+
+#endif