Python TDDFTPES Examples

Example #1

           parallel={'domain': mpi.size},
           xc='PBE', txt='CO-m.txt', spinpol=True)

m = atoms.copy()
m.set_initial_magnetic_moments([-1,1])
m.set_calculator(m_c)
m.get_potential_energy()

d_c = GPAW(gpts=N_c, nbands=16, mixer=MixerDif(0.1, 5, weight=100.0),
           convergence={'bands':10},
           parallel={'domain': mpi.size},
           xc='PBE', txt='CO-d.txt', spinpol=True)

d = atoms.copy()
d.set_initial_magnetic_moments([-1,1])
d_c.set(charge=1)
d.set_calculator(d_c)
d.get_potential_energy()

istart=0 # band index of the first occ. band to consider
jend=15  # band index of the last unocc. band to consider
d_lr = LrTDDFT(d_c, xc='PBE', nspins=2 , istart=istart, jend=jend)
d_lr.diagonalize()

pes = TDDFTPES(m_c, d_lr, d_c)
pes.save_folded_pes('CO-td.dat', folding=None)

pes = DOSPES(m_c, d_c)
pes.save_folded_pes('CO-dos.dat', folding=None)

Example #2

pes.save_folded_pes(filename=out, folding=None)
pes.save_folded_pes(filename=None, folding=None)

# check for correct shift
VDE = calc_plus.get_potential_energy() - calc.get_potential_energy()
BE_HOMO = 1.e23
be_n, f_n = pes.get_energies_and_weights()
for be, f in zip(be_n, f_n):
    if f > 0.1 and be < BE_HOMO:
        BE_HOMO = be
equal(BE_HOMO, VDE)

lr = LrTDDFT(calc_plus, xc=xc)

out = 'lrpes.dat'
pes = TDDFTPES(calc, lr)
pes.save_folded_pes(filename=out, folding='Gauss')
pes.save_folded_pes(filename=None, folding=None)

energy_tolerance = 0.0001
niter_tolerance = 1
equal(e_H2, -3.90059, energy_tolerance)
equal(e_H2_plus, 10.5659703, energy_tolerance)

# io
out = 'lrpes.dat.gz'
lr.write(out)
lr = LrTDDFT(out)
lr.set_calculator(calc_plus)
pes = TDDFTPES(calc, lr)
pes.save_folded_pes(filename=None, folding=None)

Example #3

File: PES_CO.py Project: robwarm/gpaw-symm

           parallel={'domain': mpi.size},
           xc='PBE', txt='CO-m.txt', spinpol=True)

m = atoms.copy()
m.set_initial_magnetic_moments([-1,1])
m.set_calculator(m_c)
m.get_potential_energy()

d_c = GPAW(gpts=N_c, nbands=16, mixer=MixerDif(0.1, 5, weight=100.0),
           convergence={'bands':10},
           parallel={'domain': mpi.size},
           xc='PBE', txt='CO-d.txt', spinpol=True)

d = atoms.copy()
d.set_initial_magnetic_moments([-1,1])
d_c.set(charge=1)
d.set_calculator(d_c)
d.get_potential_energy()

istart=0 # band index of the first occ. band to consider
jend=15  # band index of the last unocc. band to consider
d_lr = LrTDDFT(d_c, xc='PBE', nspins=2 , istart=istart, jend=jend)
d_lr.diagonalize()

pes = TDDFTPES(m_c, d_lr, d_c)
pes.save_folded_pes('CO-td.dat', folding=None)

pes = DOSPES(m_c, d_c, shift=True)
pes.save_folded_pes('CO-dos.dat', folding=None)

Example #4

File: PES_NH3.py Project: robwarm/gpaw-symm

           parallel={'domain': mpi.size},
           xc='PBE', txt='NH3-m.txt', spinpol=True)

m = atoms.copy()
m.set_initial_magnetic_moments([-1,1,1,-1])
m.set_calculator(m_c)
m.get_potential_energy()

d_c = GPAW(gpts=N_c, nbands=16, mixer=MixerDif(0.1, 5, weight=100.0),
           convergence={'bands':10},
           parallel={'domain': mpi.size},
           xc='PBE', txt='NH3-d.txt', spinpol=True)

d = atoms.copy()
d.set_initial_magnetic_moments([-1, 0.5, 0.5, -0.5])
d_c.set(charge=1)
d.set_calculator(d_c)
d.get_potential_energy()

istart=0 # band index of the first occ. band to consider
jend=15  # band index of the last unocc. band to consider
d_lr = LrTDDFT(d_c, xc='PBE', nspins=2 , istart=istart, jend=jend)
d_lr.diagonalize()

pes = TDDFTPES(m_c, d_lr, d_c)
pes.save_folded_pes('NH3-td.dat', folding=None)

pes = DOSPES(m_c, d_c, shift=True)
pes.save_folded_pes('NH3-dos.dat', folding=None)