1##
2## Real-time TDDFT restart example.
3##
4## File 1 of 2.
5##
6## Na atom under dummy continuous wave excitation.
7##
8## Example consists of two input decks:
9##
10## 1: Runs simulation to completion for a short tmax
11##    and saves restart files along the way.
12##
13## 2: Runs another simulation with longer tmax starting
14##    from previously saved restart file.
15##
16## How to generate dipole moment:
17## (a) na1.nw => na1.nwo => z1.dat
18## (b) na2.nw => na2.nwo => z2.dat
19## (c) cat z1.dat z2.dat > zboth.dat
20##
21## Practically you would likely keep the old .nwo file
22## and re-run the same input deck but with "load vectors" added.
23##
24## Note: Do NOT use the top-level "restart" option, instead
25## "start" a new run every time and let the RT-TDDFT read in
26## the self-contained run.rt_restart file
27##
28title "RT-TDDFT restarts"
29
30echo
31scratch_dir ./scratch
32permanent_dir ./perm
33
34start run
35echo
36
37charge 0
38
39geometry "system" units angstroms noautosym nocenter noautoz
40  Na  0.0  0.0  0.0
41end
42
43set geometry "system"
44
45basis
46  Na library 6-31G
47end
48
49dft
50  odft
51  mult 2
52  xc b3lyp
53end
54task dft energy
55
56rt_tddft
57  dt 0.2
58  tmax 20.0
59
60  nrestarts 10
61
62  print dipole field energy charge
63
64  field "driver"
65    type cw
66    max 0.0001
67    frequency 0.086
68    polarization z
69  end
70
71  excite "system" with "driver"
72end
73task dft rt_tddft
74