exercises:common:chg
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| Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
| exercises:common:chg [2022/10/31 17:35] – jglan | exercises:common:chg [2023/12/04 13:49] (current) – fnunes | ||
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| cubecruncher.x -i AB.cube | cubecruncher.x -i AB.cube | ||
| cubecruncher.x -i AB_A.cube -subtract B.cube -o chg_dif.cube | cubecruncher.x -i AB_A.cube -subtract B.cube -o chg_dif.cube | ||
| + | </ | ||
| + | This type of analysis is also useful in the case of time-dependent calculations. In this case, the difference would be taken over time, with respect to some reference snapshot (e.g. ground state). | ||
| + | |||
| + | $\Delta \rho (t-t_0) = \rho(t) - \rho(t_0)$, | ||
| + | |||
| + | where $\rho(t)$ is the electron density at time $t$, and $\rho(t_0)$ is the reference electron density. | ||
| + | |||
| + | < | ||
| + | cubecruncher.x -i elec_dens_t.cube -subtract elec_dens_t0.cube -o diff_t-t0.cube | ||
| </ | </ | ||
exercises/common/chg.1667237710.txt.gz · Last modified: 2022/10/31 17:35 by jglan