Commit d3f11567 by kuismam

### Add creation script for Na8_imag.png

parent 83e5f15c

27.7 KB | W: | H:

70.1 KB | W: | H:

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 ... ... @@ -13,7 +13,7 @@ from gpaw.lcaotddft import LCAOTDDFT # Increase accuragy of density for ground state convergence = {'density': 1e-7} # Increase accuracy of Poisson Solver and apply multipole corrections up to l=2 # Increase accuracy of Poisson Solver and apply multipole corrections up to l=1 poissonsolver = PoissonSolver(eps=1e-14, remove_moment=1 + 3) td_calc = LCAOTDDFT( ... ...
 ... ... @@ -36,20 +36,20 @@ propagates the system forward using H(t) and solving a linear equation .. math:: \left( \mathbf{S} + {\rm i} H(t) {\rm d}t / 2 \right) C'(t+{\rm d}t) = \left( S - {\rm i} H(t) {\rm d}t / 2 \right) C(t) \left( \mathbf{S} + {\rm i} \mathbf{H}(t) {\rm d}t / 2 \right) \mathbf{C}'(t+{\rm d}t) = \left( \mathbf{S} - {\rm i} \mathbf{H}(t) {\rm d}t / 2 \right) \mathbf{C}(t) Using the predicted wave functions at C'(t+dt), the Hamiltonian H'(t+dt) is calculated and the Hamiltonian at middle of the time step is estimated as .. math:: H(t+{\rm d}t/2) = (H(t) + H'(t+{\rm d}t)) / 2 \mathbf{H}(t+{\rm d}t/2) = (\mathbf{H}(t) + \mathbf{H}'(t+{\rm d}t)) / 2 With the improved Hamiltonian, have functions are again propagated from t to t+dt .. math:: \left( \mathbf{S} + {\rm i} H(t+{\rm d}t/2) {\rm d}t / 2 \right) C(t+{\rm d}t) = \left( S - {\rm i} H(t+{\rm d}t/2) {\rm d}t / 2 \right) C(t) \left( \mathbf{S} + {\rm i} \mathbf{H}(t+{\rm d}t/2) {\rm d}t / 2 \right) \mathbf{C}(t+{\rm d}t) = \left( \mathbf{S} - {\rm i} \mathbf{H}(t+{\rm d}t/2) {\rm d}t / 2 \right) \mathbf{C}(t) This procedure is repeated using time step of 5-40as and for 500-2000 times to obtain time evolution of electrons. ... ...
 from gpaw.lcaotddft.tddfpt import transform_local_operator from ase.io.cube import read_cube import matplotlib.pyplot as plt import numpy as np #transform_local_operator( # gpw_file='Na8_gs.gpw', tdop_file='Na8.TdDen', fqop_file='Na8.FqDen', omega=1.8, eta=0.23) data, atoms = read_cube('Na8.FqDen.imag.cube', read_data=True) data = data[:,:, 16] #data = np.sum(data, axis=2) extent = [0,atoms.cell[0][0],0,atoms.cell[1][1]] plt.imshow(data.T, origin='lower', extent=extent) for atom in atoms: circle=plt.Circle((atom.position[0],atom.position[1]),.3,color='r', clip_on=False) fig = plt.gcf() fig.gca().add_artist(circle) plt.title('Induced density of $Na_{8}$') plt.xlabel('$\\AA$') plt.ylabel('$\\AA$') plt.savefig('Na8_imag.png')
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