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Force line length to 80

This commit is contained in:
Mingjian Wen 2019-05-04 22:55:22 -05:00
parent 24e41bc085
commit db54b03751
3 changed files with 19 additions and 17 deletions
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0
examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip → examples/USER/misc/drip/log.4May2019.g++.in.CH_drip
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examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip → examples/USER/misc/drip/log.4May2019.g++.in.C_drip
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36
src/USER-MISC/pair_drip.cpp
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@ -568,15 +568,15 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p,
fi[k] += tmp;
fj[k] -= tmp;
// contributions from the transverse decay part tdij and the dihedral part gij
// contributions from transverse decay part tdij and the dihedral part gij
// derivative of V2 contribute to atoms i, j
fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
fi[k] -= HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_dri[k]+dgij_dri[k]);
fj[k] -= HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drj[k]+dgij_drj[k]);
// derivative of V2 contribute to nearest 3 neighs of atom i
fnbi1[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
fnbi2[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
fnbi3[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
fnbi1[k] = -HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drnb1[k]+dgij_drk1[k]);
fnbi2[k] = -HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drnb2[k]+dgij_drk2[k]);
fnbi3[k] = -HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drnb3[k]+dgij_drk3[k]);
// derivative of V2 contribute to nearest 3 neighs of atom j
fnbj1[k] = -HALF * tp * V1 * dgij_drl1[k];
fnbj2[k] = -HALF * tp * V1 * dgij_drl2[k];
@ -746,9 +746,10 @@ void PairDRIP::calc_normal(int const i, double *const normal,
/* ---------------------------------------------------------------------- */
void PairDRIP::get_drhosqij(double const *rij, double const *ni,
V3 const *dni_dri, V3 const *dni_drn1, V3 const *dni_drn2, V3 const *dni_drn3,
double *const drhosq_dri, double *const drhosq_drj, double *const drhosq_drn1,
double *const drhosq_drn2, double *const drhosq_drn3)
V3 const *dni_dri, V3 const *dni_drn1, V3 const *dni_drn2,
V3 const *dni_drn3, double *const drhosq_dri, double *const drhosq_drj,
double *const drhosq_drn1, double *const drhosq_drn2,
double *const drhosq_drn3)
{
int k;
double ni_dot_rij = 0;
@ -764,7 +765,7 @@ void PairDRIP::get_drhosqij(double const *rij, double const *ni,
mat_dot_vec(dni_drn3, rij, dni_drn3_dot_rij);
for (k = 0; k < DIM; k++) {
drhosq_dri[k] = -2 * rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]);
drhosq_dri[k] = -2*rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]);
drhosq_drj[k] = 2 * rij[k] - 2 * ni_dot_rij * ni[k];
drhosq_drn1[k] = -2 * ni_dot_rij * dni_drn1_dot_rij[k];
drhosq_drn2[k] = -2 * ni_dot_rij * dni_drn2_dot_rij[k];
@ -817,8 +818,8 @@ double PairDRIP::dihedral(const int i, const int j, Param& p,
// local vars
double cos_kl[3][3]; // cos_omega_k1ijl1, cos_omega_k1ijl2 ...
double d_dcos_kl[3][3]; // deriv of dihedral w.r.t to cos_omega_kijl
double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l, e.g. dcoskl[0][1][0] means
// dcos_omega_k1ijl2 / drk
double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l. e.g. dcoskl[0][1][0]
// means dcos_omega_k1ijl2 / drk
// if larger than cutoff of rho, return 0
@ -849,7 +850,8 @@ double PairDRIP::dihedral(const int i, const int j, Param& p,
for (int m = 0; m < 3; m++) {
for (int n = 0; n < 3; n++) {
cos_kl[m][n] = deriv_cos_omega(x[k[m]], x[i], x[j], x[l[n]],
dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]);
dcos_kl[m][n][0], dcos_kl[m][n][1],
dcos_kl[m][n][2], dcos_kl[m][n][3]);
}
}
@ -995,7 +997,7 @@ double PairDRIP::tap(double r, double cutoff, double& dtap)
else {
double roc = (r - r_min) / (cutoff - r_min);
double roc_sq = roc * roc;
t = roc_sq * roc_sq * (-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1;
t = roc_sq*roc_sq*(-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1;
dtap = roc_sq * roc / (cutoff - r_min)
* (-140.0 + 420.0 * roc + roc_sq * (-420.0 + 140.0 * roc));
}
@ -1013,10 +1015,10 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq)
roc_sq = rhosq / cut_rhosq;
roc = sqrt(roc_sq);
t = roc_sq * roc_sq * (-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1;
t = roc_sq*roc_sq*(-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1;
// Note this dtap/drho_sq not dtap/drho
drhosq = roc_sq / cut_rhosq * (-70.0 + 210.0 * roc + roc_sq * (-210.0 + 70.0 * roc));
drhosq = roc_sq/cut_rhosq*(-70.0 + 210.0*roc + roc_sq*(-210.0 + 70.0*roc));
return t;
}
@ -1024,7 +1026,7 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq)
/* ----------------------------------------------------------------------
Compute the normalized cross product of two vector rkl, rkm, and the
derivates w.r.t rk, rl, rm.
NOTE, the returned dcross_drk, dcross_drl, and dcross_drm are actually the
Note, the returned dcross_drk, dcross_drl, and dcross_drm are actually the
transpose.
------------------------------------------------------------------------- */