foo

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index db91859..faa6b7c 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -541,13 +541,13 @@ int scale_volume(t_moldyn *moldyn) {
        }
 
        /* just a guess so far ... */
-       v=sqrt(virial.xx*virial.xx+virial.yy*virial.yy+virial.zz+virial.zz);
+       v=virial.xx+virial.yy+virial.zz;
 
 printf("%f\n",v);
        /* get pressure from virial */
-       moldyn->p=moldyn->count*K_BOLTZMANN*moldyn->t-ONE_THIRD*v;
+       moldyn->p=moldyn->count*K_BOLTZMANN*moldyn->t+ONE_THIRD*v;
        moldyn->p/=moldyn->volume;
-printf("%f\n",moldyn->p/(ATM));
+printf("%f | %f\n",moldyn->p/(ATM),moldyn->p_ref/ATM);
 
        /* scale factor */
        if(moldyn->pt_scale&P_SCALE_BERENDSEN)
@@ -1427,6 +1427,15 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        /* add forces of 2bp (ij, ji) contribution
         * dVij = dVji and we sum up both: no 1/2) */
        v3_add(&(ai->f),&(ai->f),&force);
+
+       /* virial */
+       ai->virial.xx-=force.x*dist_ij.x;
+       ai->virial.yy-=force.y*dist_ij.y;
+       ai->virial.zz-=force.z*dist_ij.z;
+       ai->virial.xy-=force.x*dist_ij.y;
+       ai->virial.xz-=force.x*dist_ij.z;
+       ai->virial.yz-=force.y*dist_ij.z;
+
 #ifdef DEBUG
 if(ai==&(moldyn->atom[0])) {
        printf("dVij, dVji (2bp) contrib:\n");
@@ -1526,6 +1535,15 @@ int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
        /* add force */
        v3_add(&(ai->f),&(ai->f),&force);
+
+       /* virial */
+       ai->virial.xx-=force.x*dist_ij->x;
+       ai->virial.yy-=force.y*dist_ij->y;
+       ai->virial.zz-=force.z*dist_ij->z;
+       ai->virial.xy-=force.x*dist_ij->y;
+       ai->virial.xz-=force.x*dist_ij->z;
+       ai->virial.yz-=force.y*dist_ij->z;
+
 #ifdef DEBUG
 if(ai==&(moldyn->atom[0])) {
        printf("dVij (3bp) contrib:\n");
@@ -1562,6 +1580,15 @@ if(ai==&(moldyn->atom[0])) {
 
        /* add force */
        v3_add(&(ai->f),&(ai->f),&force);
+
+       /* virial - plus sign, as dist_ij = - dist_ji - (really??) */
+       ai->virial.xx+=force.x*dist_ij->x;
+       ai->virial.yy+=force.y*dist_ij->y;
+       ai->virial.zz+=force.z*dist_ij->z;
+       ai->virial.xy+=force.x*dist_ij->y;
+       ai->virial.xz+=force.x*dist_ij->z;
+       ai->virial.yz+=force.y*dist_ij->z;
+
 #ifdef DEBUG
 if(ai==&(moldyn->atom[0])) {
        printf("dVji (3bp) contrib:\n");
@@ -1830,6 +1857,15 @@ int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
                v3_scale(&temp2,&temp2,tmp*B*exp(-mu*d_jk)*f_c_jk*0.5);
                v3_add(&(ai->f),&(ai->f),&temp2); /* -1 skipped in f_a calc ^ */
                                                  /* scaled with 0.5 ^ */
+
+               /* virial */
+               ai->virial.xx-=temp2.x*dist_jk.x;
+               ai->virial.yy-=temp2.y*dist_jk.y;
+               ai->virial.zz-=temp2.z*dist_jk.z;
+               ai->virial.xy-=temp2.x*dist_jk.y;
+               ai->virial.xz-=temp2.x*dist_jk.z;
+               ai->virial.yz-=temp2.y*dist_jk.z;
+
 #ifdef DEBUG
 if(ai==&(moldyn->atom[0])) {
        printf("dVjk (3bp) contrib:\n");