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, 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
