Loading examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip→examples/USER/misc/drip/log.4May2019.g++.in.CH_drip +0 −0 File moved. View file examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip→examples/USER/misc/drip/log.4May2019.g++.in.C_drip +0 −0 File moved. View file src/USER-MISC/pair_drip.cpp +19 −17 Original line number Diff line number Diff line Loading @@ -568,7 +568,7 @@ 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]); Loading Loading @@ -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; Loading Loading @@ -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 Loading Loading @@ -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]); } } Loading Loading @@ -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. ------------------------------------------------------------------------- */ Loading Loading
examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip→examples/USER/misc/drip/log.4May2019.g++.in.CH_drip +0 −0 File moved. View file
examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip→examples/USER/misc/drip/log.4May2019.g++.in.C_drip +0 −0 File moved. View file
src/USER-MISC/pair_drip.cpp +19 −17 Original line number Diff line number Diff line Loading @@ -568,7 +568,7 @@ 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]); Loading Loading @@ -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; Loading Loading @@ -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 Loading Loading @@ -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]); } } Loading Loading @@ -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. ------------------------------------------------------------------------- */ Loading
