changed signes -> more intuitive!

diff --git a/moldyn.h b/moldyn.h
index 13f4e9b..36e701e 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -327,7 +327,7 @@ typedef struct s_moldyn {
 #define ALBE_R_SI              (2.82-0.14)
 #define ALBE_S_SI              (2.82+0.14)
 #define ALBE_A_SI              (3.24*EV/0.842)
-#define ALBE_B_SI              (1.842*3.24*EV/0.842)
+#define ALBE_B_SI              (-1.842*3.24*EV/0.842)
 #define ALBE_R0_SI             2.232
 #define ALBE_LAMBDA_SI         (1.4761*sqrt(2.0*1.842))
 #define ALBE_MU_SI             (1.4761*sqrt(2.0/1.842))
@@ -341,7 +341,7 @@ typedef struct s_moldyn {
 #define ALBE_R_C               (2.00-0.15)
 #define ALBE_S_C               (2.00+0.15)
 #define ALBE_A_C               (6.00*EV/1.167)
-#define ALBE_B_C               (2.167*6.00*EV/1.167)
+#define ALBE_B_C               (-2.167*6.00*EV/1.167)
 #define ALBE_R0_C              1.4276
 #define ALBE_LAMBDA_C          (2.0099*sqrt(2.0*2.167))
 #define ALBE_MU_C              (2.0099*sqrt(2.0/2.167))
@@ -355,7 +355,7 @@ typedef struct s_moldyn {
 #define ALBE_R_SIC             (2.40-0.20)
 #define ALBE_S_SIC             (2.40+0.20)
 #define ALBE_A_SIC             (4.36*EV/0.847)
-#define ALBE_B_SIC             (1.847*4.36*EV/0.847)
+#define ALBE_B_SIC             (-1.847*4.36*EV/0.847)
 #define ALBE_R0_SIC            1.79
 #define ALBE_LAMBDA_SIC                (1.6991*sqrt(2.0*1.847))
 #define ALBE_MU_SIC            (1.6991*sqrt(2.0/1.847))

diff --git a/potentials/albe.c b/potentials/albe.c
index 28008b0..688712d 100644 (file)
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -98,7 +98,7 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 /* albe 3 body potential function (first k loop) */
 int albe_mult_3bp_k1(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+                     t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 
        t_albe_mult_params *params;
        t_albe_exchange *exchange;
@@ -284,7 +284,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        }
 
        /* force contribution */
-       scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*f_a));
+       scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a));
        v3_scale(&force,&(exchange->dist_ij),scale);
        v3_add(&(ai->f),&(ai->f),&force);
        v3_sub(&(aj->f),&(aj->f),&force); // dri rij = - drj rij
@@ -306,11 +306,11 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        /* virial */
        virial_calc(ai,&force,&(exchange->dist_ij));
 
-       /* dzeta prefactor = - 0.5 f_c f_a db */
-       exchange->pre_dzeta=-0.5*f_a*f_c*db;
+       /* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
+       exchange->pre_dzeta=0.5*f_a*f_c*db;
 
        /* energy contribution */
-       energy=0.5*f_c*(f_r+b*f_a);
+       energy=0.5*f_c*(f_r-b*f_a);
        moldyn->energy+=energy;
        ai->e+=energy;
 
@@ -322,7 +322,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 /* albe 3 body potential function (second k loop) */
 int albe_mult_3bp_k2(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+                     t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 
        t_albe_mult_params *params;
        t_albe_exchange *exchange;