supply c2, d2, c2/d2

diff --git a/potentials/albe.c b/potentials/albe.c
index 02c254fd745aa863ea3a0cb843c086de0fcddc5e..08ce4faf70518302c84462bba793370b74a0fcd2 100644 (file)
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -96,6 +96,15 @@ int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
        p->S2[0]=p->S[0]*p->S[0];
        p->S2[1]=p->S[1]*p->S[1];
        p->S2mixed=p->Smixed*p->Smixed;
+       p->c2[0]=p->c[0]*p->c[0];
+       p->c2[1]=p->c[1]*p->c[1];
+       p->c2_mixed=p->c_mixed*p->c_mixed;
+       p->d2[0]=p->d[0]*p->d[0];
+       p->d2[1]=p->d[1]*p->d[1];
+       p->d2_mixed=p->d_mixed*p->d_mixed;
+       p->c2d2[0]=p->c2[0]/p->d2[0];
+       p->c2d2[1]=p->c2[1]/p->d2[1];
+       p->c2d2_m=p->c2_mixed/p->d2_mixed;
 
        printf("[albe] mult parameter info:\n");
        printf("  S (A)  | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);

diff --git a/potentials/albe.h b/potentials/albe.h
index 15386e76e5392f997e26e7e2639108cc24a985a6..87f45a08247e952c0cda7bbb5b93567c595faf45 100644 (file)
--- a/potentials/albe.h
+++ b/potentials/albe.h
@@ -66,10 +66,16 @@ typedef struct s_albe_mult_params {
        double gamma_m;
        double c[2];
        double c_mixed;
+       double c2[2];
+       double c2_mixed;
        double d[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;

diff --git a/potentials/albe_fast.c b/potentials/albe_fast.c
index 3b5f68100a7b0e50463e1a2d97fcd4dc96a5203e..6331064eb63b2f217470214b2024256cc5458acd 100644 (file)
--- a/potentials/albe_fast.c
+++ b/potentials/albe_fast.c
@@ -90,6 +90,14 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
        t_3dvec dcosdrj,dcosdrk;
        t_3dvec tmp;
 
+       // even more ...
+       double gamma_i;
+       double c_i;
+       double d_i;
+       double h_i;
+       double ci2;
+       double di2;
+       double ci2di2;
 
        count=moldyn->count;
        itom=moldyn->atom;
@@ -267,24 +275,27 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
                Sk=params->S[brand_i];
                Sk2=params->S2[brand_i];
                /* albe needs i,k depending c,d,h and gamma values */
-               exchange->gamma_i=&(params->gamma[brand_i]);
-               exchange->c_i=&(params->c[brand_i]);
-               exchange->d_i=&(params->d[brand_i]);
-               exchange->h_i=&(params->h[brand_i]);
+               gamma_i=params->gamma[brand_i];
+               c_i=params->c[brand_i];
+               d_i=params->d[brand_i];
+               h_i=params->h[brand_i];
+               ci2=params->c2[brand_i];
+               di2=params->d2[brand_i];
+               ci2di2=params->c2d2[brand_i];
        }
        else {
                Rk=params->Rmixed;
                Sk=params->Smixed;
                Sk2=params->S2mixed;
                /* albe needs i,k depending c,d,h and gamma values */
-               exchange->gamma_i=&(params->gamma_m);
-               exchange->c_i=&(params->c_mixed);
-               exchange->d_i=&(params->d_mixed);
-               exchange->h_i=&(params->h_mixed);
+               gamma_i=params->gamma_m;
+               c_i=params->c_mixed;
+               d_i=params->d_mixed;
+               h_i=params->h_mixed;
+               ci2=params->c2_mixed;
+               di2=params->d2_mixed;
+               ci2di2=params->c2d2_m;
        }
-       exchange->ci2=*(exchange->c_i)**(exchange->c_i);
-       exchange->di2=*(exchange->d_i)**(exchange->d_i);
-       exchange->ci2di2=exchange->ci2/exchange->di2;
 
        /* dist_ik, d_ik2 */
        v3_sub(&dist_ik,&(ktom->r),&(ai->r));
@@ -307,12 +318,19 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
        /* cos theta */
        cos_theta=v3_scalar_product(&dist_ij,&dist_ik)/(d_ij*d_ik);
 
-       /* g_ijk */
+       /* g_ijk 
        h_cos=*(exchange->h_i)+cos_theta; // + in albe formalism
        d2_h_cos2=exchange->di2+(h_cos*h_cos);
        frac=exchange->ci2/d2_h_cos2;
        g=*(exchange->gamma_i)*(1.0+exchange->ci2di2-frac);
        dg=2.0*frac**(exchange->gamma_i)*h_cos/d2_h_cos2; // + in albe f..
+       */
+
+       h_cos=h_i+cos_theta; // + in albe formalism
+       d2_h_cos2=di2+(h_cos*h_cos);
+       frac=ci2/d2_h_cos2;
+       g=gamma_i*(1.0+ci2di2-frac);
+       dg=2.0*frac*gamma_i*h_cos/d2_h_cos2; // + in albe f..
 
        /* zeta sum += f_c_ik * g_ijk */
        if(d_ik<=Rk) {