X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.h;fp=potentials%2Ftersoff.h;h=a04ed0246c15eee1d531b7b23ccd95d1ed4ed90a;hb=e333d9448b383cd3977f3919b6a1283a1e5e40e8;hp=0000000000000000000000000000000000000000;hpb=296a35b943e922173ce648ec76a4472e287af108;p=physik%2Fposic.git

diff --git a/potentials/tersoff.h b/potentials/tersoff.h
new file mode 100644
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+++ b/potentials/tersoff.h
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+/*
+ * tersoff.h - tersoff potential header file
+ *
+ * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
+ *
+ */
+
+#ifndef TERSOFF_H
+#define TERSOFF_H
+
+/* tersoff exchange type */
+typedef struct s_tersoff_echange {
+	double f_c,df_c;
+	double f_a,df_a;
+
+	t_3dvec dist_ij;
+	double d_ij2;
+	double d_ij;
+
+	double chi;
+
+	double *beta_i;
+	double *beta_j;
+	double *n_i;
+	double *n_j;
+	double *c_i;
+	double *c_j;
+	double *d_i;
+	double *d_j;
+	double *h_i;
+	double *h_j;
+
+	double ci2;
+	double cj2;
+	double di2;
+	double dj2;
+	double ci2di2;
+	double cj2dj2;
+	double betaini;
+	double betajnj;
+
+	u8 run3bp;
+	u8 run2bp_post;
+	u8 d_ij_between_rs;
+
+	double zeta_ij;
+	double zeta_ji;
+	t_3dvec dzeta_ij;
+	t_3dvec dzeta_ji;
+} t_tersoff_exchange;
+
+/* tersoff mult (2!) potential parameters */
+typedef struct s_tersoff_mult_params {
+	double S[2];		/* tersoff cutoff radii */
+	double S2[2];		/* tersoff cutoff radii squared */
+	double R[2];		/* tersoff cutoff radii */
+	double Smixed;		/* mixed S radius */
+	double S2mixed;		/* mixed S radius squared */
+	double Rmixed;		/* mixed R radius */
+	double A[2];		/* factor of tersoff attractive part */
+	double B[2];		/* factor of tersoff repulsive part */
+	double Amixed;		/* mixed A factor */
+	double Bmixed;		/* mixed B factor */
+	double lambda[2];	/* tersoff lambda */
+	double lambda_m;	/* mixed lambda */
+	double mu[2];		/* tersoff mu */
+	double mu_m;		/* mixed mu */
+
+	double chi;
+
+	double beta[2];
+	double n[2];
+	double c[2];
+	double d[2];
+	double h[2];
+
+	t_tersoff_exchange exchange;	/* exchange between 2bp and 3bp calc */
+} t_tersoff_mult_params;
+
+/* function prototypes */
+int tersoff_mult_complete_params(t_tersoff_mult_params *p);
+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_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+
+#endif