lr_calc = lr
ex = ExcitedState(lr, 0)
den = ex.get_pseudo_density() * Bohr**3
# course grids
for finegrid in [1,0]:
lr = LrTDDFT(calc, xc=xc, finegrid=finegrid)
lr.diagonalize()
t3 = lr[0]
parprint('finegrid, t1, t3=', finegrid, t1 ,t3)
equal(t1.get_energy(), t3.get_energy(), 5.e-4)
# with spin
lr_vspin = LrTDDFT(calc, xc=xc, nspins=2)
singlet, triplet = lr_vspin.singlets_triplets()
lr_vspin.diagonalize()
# the triplet is lower, so that the second is the first singlet
# excited state
t2 = lr_vspin[1]
ex_vspin = ExcitedState(lr_vspin, 1)
den_vspin = ex_vspin.get_pseudo_density() * Bohr**3
parprint('with virtual/wo spin t2, t1=',
t2.get_energy(), t1 .get_energy())
equal(t1.get_energy(), t2.get_energy(), 5.e-7)
gd = lr.calculator.density.gd
finegd = lr.calculator.density.finegd
ddiff = gd.integrate(abs(den - den_vspin))
parprint(' density integral, difference=',
gd.integrate(den), gd.integrate(den_vspin), ddiff)
lr = LrTDDFT(calc, xc=xc)
lr.diagonalize()
t1 = lr[0]
# course grids
for finegrid in [1,0]:
lr = LrTDDFT(calc, xc=xc, finegrid=finegrid)
lr.diagonalize()
t3 = lr[0]
print 'finegrid, t1, t3=', finegrid, t1 ,t3
equal(t1.get_energy(), t3.get_energy(), 5.e-4)
# with spin
lr_vspin = LrTDDFT(calc, xc=xc, nspins=2)
singlet, triplet = lr_vspin.singlets_triplets()
lr_vspin.diagonalize()
# the triplet is lower, so that the second is the first singlet
# excited state
t2 = lr_vspin[1]
print 'with virtual/wo spin t2, t1=', t2.get_energy(), t1 .get_energy()
equal(t1.get_energy(), t2.get_energy(), 5.e-7)
if not load:
c_spin = GPAW(xc='PBE', nbands=2,
spinpol=True, parallel={'domain': world.size},
txt=txt)
H2.set_calculator(c_spin)
c_spin.calculate(H2)
## c_spin.write('H2spin.gpw', 'all')
