Implement `tsurff` file (*.raw) objects - Githubissues

jam31118 / qprop

Visualized QPROP

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Implement `tsurff` file (*.raw) objects #38

Closed jam31118 closed 6 years ago

jam31118 commented 6 years ago

It can be constructed from

[x] the file path to the *.raw file
- in this case, the number of timesteps and
[x] the .core.Qprop20 object who has as an attribute (.home) a calculation home at which the *.raw files reside
[ ] (optional) the state function object (.wavefunction.Wavefunction) with R-tsurff specified.

Other Methods

[ ] (optional) It may also be able to manage writing including appending data for further timesteps
[x] get probability flux or angle-integrated probability decrease rate

Class Hierarchy

[x] TSURFF_raw
- [x] TSURFF_psi, TSURFF_dpsidr
- [x] For usage of these objects, refer to #39.

jam31118 commented 6 years ago

Implemented at b5363778a3d1175983ee64e7571d6b43c5a60f66 and fixed at 4b40c4e62f7d09c3c4355153f4e7c540d4f60d4d, closing this issue.