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Allowed to set the atom local dielectric values (epsilon)

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Trung Nguyen
2022-04-11 14:18:43 -05:00
parent 8161dff58a
commit b05aadf877
6 changed files with 38 additions and 1 deletions
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31
src/set.cpp
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@ -50,7 +50,7 @@ enum{TYPE,TYPE_FRACTION,TYPE_RATIO,TYPE_SUBSET,
THETA,THETA_RANDOM,ANGMOM,OMEGA,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
SPH_E,SPH_CV,SPH_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
SMD_CONTACT_RADIUS,DPDTHETA,IVEC,DVEC,IARRAY,DARRAY};
SMD_CONTACT_RADIUS,DPDTHETA,EPSILON,IVEC,DVEC,IARRAY,DARRAY};
#define BIG INT_MAX
@ -568,6 +568,19 @@ void Set::command(int narg, char **arg)
set(DPDTHETA);
iarg += 2;
} else if (strcmp(arg[iarg],"epsilon") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
else {
dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
}
if (!atom->dielectric_flag)
error->all(FLERR,"Cannot set epsilon for this atom style");
set(EPSILON);
iarg += 2;
} else {
// set custom per-atom vector or array or error out
@ -1000,6 +1013,22 @@ void Set::set(int keyword)
(((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
}
// set the local dielectric constant
else if (keyword == EPSILON) {
if (dvalue >= 0.0) {
// compute the unscaled charge value (i.e. atom->q_unscaled)
// assign the new local dielectric constant
// update both the scaled and unscaled charge values
double q_unscaled = atom->q[i] * atom->epsilon[i];
atom->epsilon[i] = dvalue;
atom->q[i] = q_unscaled / dvalue;
atom->q_unscaled[i] = q_unscaled;
}
}
// set value for custom property vector or array
else if (keyword == IVEC) {