CamCASP/ToDo: Difference between revisions
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# Reduce the time the code spends in [[ CamCASP/ToDo/diskIO | disk I/O]]. |
# Reduce the time the code spends in [[ CamCASP/ToDo/diskIO | disk I/O]]. |
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# Reduce [[ CamCASP/ToDo/Memory | memory usage]] in the code (esp. DF objects). |
# Reduce [[ CamCASP/ToDo/Memory | memory usage]] in the code (esp. DF objects). |
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# '''User's Guide''': It's not up-to-date, nor does it contain helpful information about more complex calculations! |
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# Van der Waals radii. Here's a comment from Anthony: |
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<pre> |
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There is another issue that needs thinking about. The van der Waals radii are hard-wired into camcasp, |
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but they're not always appropriate -- particularly for hydrogen-bonded H, where a value of zero is more |
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appropriate. At present a random grid doesn't sample the hydrogen-bonded region properly. Orient deals |
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with this by associating the radius with an atom type, and assigning a type to each atom. Camcasp could |
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do something similar, taking the type from the atomic number by default but allowing a different type to |
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be specified. Or maybe you can think of another way of handling it. |
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</pre> |
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Revision as of 11:24, 13 November 2008
CamCASP => To-Do list
CamCASP -- To Do
- Set up patch system for handling updates.
- Make tests automatic using James' test code.
- Take examples of energy scans etc. I have on my iLiad and put them here on the Wiki (and, eventually, in the User's Guide.
- Calculate perturbation matrix - currently in polarizability.f90 - in integrals.f90. At present it still uses Cartesian GTOs.
- Reduce the time the code spends in disk I/O.
- Reduce memory usage in the code (esp. DF objects).
- User's Guide: It's not up-to-date, nor does it contain helpful information about more complex calculations!
- Van der Waals radii. Here's a comment from Anthony:
There is another issue that needs thinking about. The van der Waals radii are hard-wired into camcasp, but they're not always appropriate -- particularly for hydrogen-bonded H, where a value of zero is more appropriate. At present a random grid doesn't sample the hydrogen-bonded region properly. Orient deals with this by associating the radius with an atom type, and assigning a type to each atom. Camcasp could do something similar, taking the type from the atomic number by default but allowing a different type to be specified. Or maybe you can think of another way of handling it.