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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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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; fi[k] += tmp;
fj[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 // derivative of V2 contribute to atoms i, j
fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[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]); 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 // 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]); 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]); 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]); 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 // derivative of V2 contribute to nearest 3 neighs of atom j
fnbj1[k] = -HALF * tp * V1 * dgij_drl1[k]; fnbj1[k] = -HALF * tp * V1 * dgij_drl1[k];
fnbj2[k] = -HALF * tp * V1 * dgij_drl2[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, 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, V3 const *dni_dri, V3 const *dni_drn1, V3 const *dni_drn2,
double *const drhosq_dri, double *const drhosq_drj, double *const drhosq_drn1, V3 const *dni_drn3, double *const drhosq_dri, double *const drhosq_drj,
double *const drhosq_drn2, double *const drhosq_drn3) double *const drhosq_drn1, double *const drhosq_drn2,
double *const drhosq_drn3)
{ {
int k; int k;
double ni_dot_rij = 0; 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); mat_dot_vec(dni_drn3, rij, dni_drn3_dot_rij);
for (k = 0; k < DIM; k++) { 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_drj[k] = 2 * rij[k] - 2 * ni_dot_rij * ni[k];
drhosq_drn1[k] = -2 * ni_dot_rij * dni_drn1_dot_rij[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]; 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 // local vars
double cos_kl[3][3]; // cos_omega_k1ijl1, cos_omega_k1ijl2 ... 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 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 double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l. e.g. dcoskl[0][1][0]
// dcos_omega_k1ijl2 / drk // means dcos_omega_k1ijl2 / drk
// if larger than cutoff of rho, return 0 // 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 m = 0; m < 3; m++) {
for (int n = 0; n < 3; n++) { for (int n = 0; n < 3; n++) {
cos_kl[m][n] = deriv_cos_omega(x[k[m]], x[i], x[j], x[l[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 { else {
double roc = (r - r_min) / (cutoff - r_min); double roc = (r - r_min) / (cutoff - r_min);
double roc_sq = roc * roc; 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) dtap = roc_sq * roc / (cutoff - r_min)
* (-140.0 + 420.0 * roc + roc_sq * (-420.0 + 140.0 * roc)); * (-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_sq = rhosq / cut_rhosq;
roc = sqrt(roc_sq); 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 // 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; 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 Compute the normalized cross product of two vector rkl, rkm, and the
derivates w.r.t rk, rl, rm. 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. transpose.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */