calc = LCAOTDDFT(mode='lcao', xc=xc, h=h, basis=b, nbands=N, dtype=complex, charge=c, convergence={'density': 1e-6}, propagator_debug=True, propagator='cn', parallel={'band': 2}) atoms.set_calculator(calc) atoms.get_potential_energy() dmfile = sy + '_lcao_' + b + '_rt_z.dm' + str(world.size) specfile = sy + '_lcao_' + b + '_rt_z.spectrum' + str(world.size) calc.absorption_kick([0.0, 0, 0.001]) calc.propagate(10, 20, dmfile) if world.rank == 0: photoabsorption_spectrum(dmfile, specfile) if 0: # Reference RS-LR-TDDFT calc = GPAW(xc=xc, h=h, charge=c, width=0, nbands=4) atoms.set_calculator(calc) atoms.get_potential_energy() lr = lrtddft.LrTDDFT(calc, finegrid=0) lr.diagonalize() if world.rank == 0: lrtddft.photoabsorption_spectrum(lr, sy + '_rs_lr.spectrum', e_min=0.0,
spacing = 0.32 title = 'flake' vacuum = spacing*8*4/2 time_step = 5.0 kick = [0.001, 0.000, 0.000 ] from os import path if path.exists('flake.gpw'): calc = LCAOTDDFT('flake.gpw') atoms = calc.get_atoms() else: calc = LCAOTDDFT(mode='lcao', h=spacing, basis=basis, nbands=423, width=0, mixer=Mixer(0.05, 5, weight=100.0), poissonsolver=PoissonSolver(eps=1e-12)) atoms = read('%s.xyz' % (title)); atoms.set_pbc((False, False, False)) atoms.center(vacuum=vacuum) atoms.set_calculator(calc) atoms.get_potential_energy() gs_calc.write('flake.gpw', 'all') maxiterations = 24000/time_step fname0 = 'flake_dm.dat' fname2 = 'flake_spectrum.dat' calc.absorption_kick(kick) calc.propagate(time_step, maxiterations, fname0) #photoabsorption_spectrum(fname0, fname2, e_min=0.0, e_max=40.0, delta_e=0.02, width=0.05)
positions = [] for i in range(N): positions.append([0.00,0.00,i*0.7]) atoms = Atoms(symbols=sy, positions = positions) atoms.center(vacuum=3) print(atoms) # LCAO-RT-TDDFT calc = LCAOTDDFT(mode='lcao', xc=xc, h=h, basis=b, nbands=N, dtype=complex, charge=c, convergence={'density':1e-6}, propagator_debug=True, propagator='cn', parallel={'band':2}) atoms.set_calculator(calc) atoms.get_potential_energy() dmfile = sy+'_lcao_'+b+'_rt_z.dm'+str(world.size) specfile = sy+'_lcao_'+b+'_rt_z.spectrum'+str(world.size) calc.absorption_kick([0.0,0,0.001]) calc.propagate(10, 20, dmfile) if world.rank == 0: photoabsorption_spectrum(dmfile, specfile) if 0: # Reference RS-LR-TDDFT calc = GPAW(xc=xc, h=h, charge=c, width=0, nbands=4) atoms.set_calculator(calc) atoms.get_potential_energy() lr = lrtddft.LrTDDFT(calc, finegrid=0) lr.diagonalize() if world.rank == 0: lrtddft.photoabsorption_spectrum(lr, sy+'_rs_lr.spectrum', e_min=0.0, e_max=40) # Reference LCAO-LR-TDDFT