FindLowestEigenvalue::FindLowestEigenvalue(std::shared_ptr<pele::BasePotential> landscape_potential, const size_t boxdimension,
const pele::Array<double> ranvec, const size_t lbfgsniter)
: m_lowesteigpot(std::make_shared<pele::LowestEigPotential>(landscape_potential, ranvec.copy(), boxdimension)),
m_ranvec((ranvec.copy() /= norm(ranvec))),
m_lbfgs(m_lowesteigpot, m_ranvec.copy())
{
if (isinf(double(1) / norm(ranvec))) {
throw std::runtime_error("FindLowestEigenvalue: 1/norm(ranvec) is isinf");
}
m_lbfgs.set_max_iter(lbfgsniter);
}
MODIFIED_FIRE::MODIFIED_FIRE(std::shared_ptr<pele::BasePotential> potential,
pele::Array<double>& x0, double dtstart, double dtmax, double maxstep,
size_t Nmin, double finc, double fdec, double fa, double astart, double
tol, bool stepback)
: GradientOptimizer(potential,x0,tol), //call GradientOptimizer constructor
_dtstart(dtstart), _dt(dtstart),
_dtmax(dtmax), _maxstep(maxstep), _Nmin(Nmin),
_finc(finc), _fdec(fdec), _fa(fa),
_astart(astart), _a(astart), _fold(f_),
_ifnorm(0),_vnorm(0),
_v(x0.size(),0), _dx(x0.size()), _xold(x0.copy()),_gold(g_.copy()),
_fire_iter_number(0), _N(x_.size()),
_stepback(stepback)
{}
double bench_potential(std::shared_ptr<pele::BasePotential> pot, pele::Array<double> x, size_t neval)
{
auto grad = x.copy();
Timer t;
t.start();
for (size_t i = 0; i < neval; ++i) {
// change x by some amount and recompute the energy
double dx = .1;
if (i % 5 == 0) dx *= -1;
x[i % x.size()] += dx;
pot->get_energy_gradient(x, grad);
// if (i % 500 == 0) {
// std::cout << i << " energy " << energy << "\n";
// }
}
t.stop();
return t.get();
}
void MC::set_coordinates(pele::Array<double>& coords, double energy)
{
m_coords = coords.copy();
m_energy = energy;
}
GetDisplacementPerParticle::GetDisplacementPerParticle(pele::Array<double> initial_coordinates_,
const size_t boxdimension_)
: m_initial_coordinates(initial_coordinates_.copy()),
m_boxdimension(boxdimension_),
m_nr_particles(initial_coordinates_.size() / boxdimension_)
{}