albe force calc bug fixed, sic mods, mean virial

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 2221025..cea2644 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -13,8 +13,13 @@
 /* potential */
 #include "potentials/harmonic_oscillator.h"
 #include "potentials/lennard_jones.h"
+#include "potentials/albe.h"
+
+#ifdef TERSOFF_ORIG
+#include "potentials/tersoff_orig.h"
+#else
 #include "potentials/tersoff.h"
-//#include "potentials/tersoff_orig.h"
+#endif
 
 #define INJECT         1
 #define NR_ATOMS       4
@@ -77,9 +82,8 @@ int main(int argc,char **argv) {
        t_moldyn md;
 
        /* potential parameters */
-       t_lj_params lj;
-       t_ho_params ho;
        t_tersoff_mult_params tp;
+       t_albe_mult_params ap;
 
        /* atom injection counter */
        int inject;
@@ -96,42 +100,36 @@ int main(int argc,char **argv) {
        set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
 
        /* choose potential */
+#ifdef ALBE
+       set_potential3b_j1(&md,albe_mult_3bp_j1);
+       set_potential3b_k1(&md,albe_mult_3bp_k1);
+       set_potential3b_j2(&md,albe_mult_3bp_j2);
+       set_potential3b_k2(&md,albe_mult_3bp_k2);
+#else
        set_potential1b(&md,tersoff_mult_1bp);
-       //set_potential2b(&md,tersoff_mult_2bp);
-       //set_potential3b_j1(&md,tersoff_mult_2bp);
-       //set_potential3b_k1(&md,tersoff_mult_3bp);
-       //set_potential3b_j3(&md,tersoff_mult_post_2bp);
        set_potential3b_j1(&md,tersoff_mult_3bp_j1);
        set_potential3b_k1(&md,tersoff_mult_3bp_k1);
        set_potential3b_j2(&md,tersoff_mult_3bp_j2);
        set_potential3b_k2(&md,tersoff_mult_3bp_k2);
-       //set_potential2b(&md,lennard_jones);
-       //set_potential2b(&md,harmonic_oscillator);
+#endif
+
+#ifdef ALBE
+       set_potential_params(&md,&ap);
+#else
        set_potential_params(&md,&tp);
-       //set_potential_params(&md,&lj);
-       //set_potential_params(&md,&ho);
+#endif
 
        /* cutoff radius */
+#ifdef ALBE
+       set_cutoff(&md,ALBE_S_SI);
+#else
        set_cutoff(&md,TM_S_SI);
-       //set_cutoff(&md,LC_SI*sqrt(3.0));
-       //set_cutoff(&md,2.0*LC_SI);
+#endif
 
        /*
         * potential parameters
         */
 
-       /* lennard jones */
-       lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
-       lj.sigma6*=lj.sigma6;
-       lj.sigma12=lj.sigma6*lj.sigma6;
-       lj.epsilon4=4.0*LJ_EPSILON_SI;
-       lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
-
-       /* harmonic oscillator */
-       ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-       //ho.equilibrium_distance=LC_SI;
-       ho.spring_constant=LJ_EPSILON_SI;
-
        /*
          * tersoff mult potential parameters for SiC
         */
@@ -163,19 +161,78 @@ int main(int argc,char **argv) {
 
        tersoff_mult_complete_params(&tp);
 
+       /*
+         * albe mult potential parameters for SiC
+        */
+       ap.S[0]=ALBE_S_SI;
+       ap.R[0]=ALBE_R_SI;
+       ap.A[0]=ALBE_A_SI;
+       ap.B[0]=ALBE_B_SI;
+       ap.r0[0]=ALBE_R0_SI;
+       ap.lambda[0]=ALBE_LAMBDA_SI;
+       ap.mu[0]=ALBE_MU_SI;
+       ap.gamma[0]=ALBE_GAMMA_SI;
+       ap.c[0]=ALBE_C_SI;
+       ap.d[0]=ALBE_D_SI;
+       ap.h[0]=ALBE_H_SI;
+
+       ap.S[1]=ALBE_S_C;
+       ap.R[1]=ALBE_R_C;
+       ap.A[1]=ALBE_A_C;
+       ap.B[1]=ALBE_B_C;
+       ap.r0[1]=ALBE_R0_C;
+       ap.lambda[1]=ALBE_LAMBDA_C;
+       ap.mu[1]=ALBE_MU_C;
+       ap.gamma[1]=ALBE_GAMMA_C;
+       ap.c[1]=ALBE_C_C;
+       ap.d[1]=ALBE_D_C;
+       ap.h[1]=ALBE_H_C;
+
+       ap.Smixed=ALBE_S_SIC;
+       ap.Rmixed=ALBE_R_SIC;
+       ap.Amixed=ALBE_A_SIC;
+       ap.Bmixed=ALBE_B_SIC;
+       ap.r0_mixed=ALBE_R0_SIC;
+       ap.lambda_m=ALBE_LAMBDA_SIC;
+       ap.mu_m=ALBE_MU_SIC;
+       ap.gamma_m=ALBE_GAMMA_SIC;
+       ap.c_mixed=ALBE_C_SIC;
+       ap.d_mixed=ALBE_D_SIC;
+       ap.h_mixed=ALBE_H_SIC;
+
+       albe_mult_complete_params(&ap);
+
        /* set (initial) dimensions of simulation volume */
-       set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+       //set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE);
+       //set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+       //set_dim(&md,6*LC_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE);
+       //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
+       set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
 
        /* set periodic boundary conditions in all directions */
        set_pbc(&md,TRUE,TRUE,TRUE);
 
        /* create the lattice / place atoms */
-       //create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
-       //create_lattice(&md,FCC,LC_SI,SI,M_SI,
-       create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+       //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+       //create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
+       //create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+       //               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
        //               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-                      0,6,6,6);
+       //               0,6,6,6,NULL);
+       //               1,6,6,6,NULL);
+
+       /* create centered zinc blende lattice */
+       /**/
+       r.x=0.5*0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
+       create_lattice(&md,FCC,LC_SIC_ALBE,SI,M_SI,
+                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+                      0,6,6,6,&r);
+       r.x+=0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
+       create_lattice(&md,FCC,LC_SIC_ALBE,C,M_C,
+                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+                      1,6,6,6,&r);
+       /**/
+
        moldyn_bc_check(&md);
 
        /* testing configuration */
@@ -253,6 +310,9 @@ int main(int argc,char **argv) {
         * integration of newtons equations
         */
        moldyn_integrate(&md);
+#ifdef DEBUG
+return 0;
+#endif
 
        /* close */
        moldyn_shutdown(&md);