Commit 4b7df8f4 by Francois Gygi

added natoms_


git-svn-id: http://qboxcode.org/svn/qb/trunk@956 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 55a6fe5e
......@@ -31,8 +31,9 @@ class IonicStepper
Sample& s_;
AtomSet& atoms_;
ConstraintSet& constraints_;
double dt_;
int nsp_;
double dt_;
int nsp_;
int natoms_;
// ndofs_ is the total number of degrees of freedom after
// constraints are considered
int ndofs_;
......@@ -66,6 +67,7 @@ class IonicStepper
v0_[is].resize(3*nais);
pmass_[is] = atoms_.species_list[is]->mass() * 1822.89;
}
natoms_ = atoms_.size();
atoms_.get_positions(r0_);
atoms_.get_velocities(v0_);
}
......
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