def check(name, energies, loss, ref_energy, ref_peakloss): arg = loss.argmax() energy = energies[arg] peakloss = loss[arg] pp('check %s :: energy = %5.2f [%5.2f], peakloss = %.12f [%.12f]' % (name, energy, ref_energy, peakloss, ref_peakloss)) data = dict(name=name, peakloss=peakloss, energy=energy, ref_peakloss=ref_peakloss, ref_energy=ref_energy) return data
def check(name, energy, peakloss, ref_energy, ref_loss): pp('check %s :: energy = %5.2f [%5.2f], peakloss = %.12f [%.12f]' % (name, energy, ref_energy, peakloss, ref_loss)) energy_errs.append(abs(energy - ref_energy)) loss_errs.append(abs(peakloss - ref_loss))
txt='gpaw.graphene.txt') system.set_calculator(calc) system.get_potential_energy() calc.write(gpwname, mode='all') world.barrier() parallel = dict(domain=(1, 1, 1), band=1) if world.size == 8: #parallel['domain'] = (1, 1, 2) parallel['band'] = 2 calc = GPAW(gpwname, txt=None, parallel=parallel, idiotproof=False) pp('after restart') q = np.array([1.0 / nkpts, 0., 0.]) w = np.linspace(0, 31.9, 320) dw = w[1] - w[0] def getpeak(energies, loss): arg = loss.argmax() energy = energies[arg] peakloss = loss[arg] return energy, peakloss scriptlines = [] loss_errs = []
def check(name, energy, peakloss, ref_energy, ref_loss): pp("check %s :: energy = %5.2f [%5.2f], peakloss = %.12f [%.12f]" % (name, energy, ref_energy, peakloss, ref_loss)) energy_errs.append(abs(energy - ref_energy)) loss_errs.append(abs(peakloss - ref_loss))
xc="oldLDA", nbands=len(system) * 6, txt="gpaw.graphene.txt", ) system.set_calculator(calc) system.get_potential_energy() calc.write(gpwname, mode="all") world.barrier() parallel = dict(domain=(1, 1, 1), band=1) if world.size == 8: # parallel['domain'] = (1, 1, 2) parallel["band"] = 2 calc = GPAW(gpwname, txt=None, parallel=parallel, idiotproof=False) pp("after restart") q = np.array([1.0 / nkpts, 0.0, 0.0]) w = np.linspace(0, 31.9, 320) dw = w[1] - w[0] def check(name, energies, loss, ref_energy, ref_peakloss): arg = loss.argmax() energy = energies[arg] peakloss = loss[arg] pp( "check %s :: energy = %5.2f [%5.2f], peakloss = %.12f [%.12f]" % (name, energy, ref_energy, peakloss, ref_peakloss) )
txt='gpaw.graphene.txt') system.set_calculator(calc) system.get_potential_energy() calc.write(gpwname, mode='all') world.barrier() parallel = dict(domain=(1, 1, 1), band=1) if world.size == 8: #parallel['domain'] = (1, 1, 2) parallel['band'] = 2 calc = GPAW(gpwname, txt=None, parallel=parallel, idiotproof=False) pp('after restart') q = np.array([1.0 / nkpts, 0., 0.]) w = np.linspace(0, 31.9, 320) dw = w[1] - w[0] def check(name, energies, loss, ref_energy, ref_peakloss): arg = loss.argmax() energy = energies[arg] peakloss = loss[arg] pp('check %s :: energy = %5.2f [%5.2f], peakloss = %.12f [%.12f]' % (name, energy, ref_energy, peakloss, ref_peakloss)) data = dict(name=name, peakloss=peakloss, energy=energy, ref_peakloss=ref_peakloss, ref_energy=ref_energy) return data