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