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Searched refs:pmass_ (Results 1 – 3 of 3) sorted by relevance

/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DMDIonicStepper.cpp36 const double dt2by2m = dt_ * dt_ / ( 2.0 * pmass_[is] ); in compute_r()
61 assert(pmass_[is] > 0.0); in compute_v()
62 const double dtby2m = dt_ / ( 2.0 * pmass_[is] ); in compute_v()
107 const double m = pmass_[is]; in compute_v()
154 const double m1 = pmass_[is1]; in compute_v()
155 const double m2 = pmass_[is2]; in compute_v()
263 ekin_ += 0.5 * pmass_[is] * v * v; in compute_ekin()
H A DIonicStepper.h44 std::vector<double> pmass_; // pmass_[nsp_] variable
59 pmass_.resize(nsp_); in IonicStepper()
67 pmass_[is] = atoms_.species_list[is]->mass() * 1822.89; in IonicStepper()
79 const std::vector<double>& pmass(void) const { return pmass_; } in pmass()
H A DSDIonicStepper.cpp28 const double dt2bym = dt_ * dt_ / pmass_[is]; in compute_r()