Pseudopotentials and numeric orbitals for initial guess #502
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Thanks for testing this! |
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@ilfreddy @gitpeterwind we tested the rebased version of the pseudopotential implementation and the results are now consistent with our previous tests. So it is ready from my side. |
src/initial_guess/nao.h
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| #include "qmfunctions/qmfunction_fwd.h" | ||
| #include <string> | ||
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| /** @file sad.h |
src/pseudopotential/PPNucleus.h
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| return result; | ||
| } | ||
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| // I had to implement this functions, thez return not meaningful values. |
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Do they have t have a return value if it is not meaningful?
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Yes, because the interface demands that I implement it. added a more comprehensive docstring
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There is basically no documentation in this file
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Now there is:)
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We had a discussion about documentation at a group meeting in the fall and we agreed that all documentation, should generally go in the header files. In the implementation files, one should add documentation if the implementation of a particular routine/method is difficult to understand just by looking at the code.
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Docs are now in header file
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I believe this can basically go. It lacks a bit of documentation, and in some cases the documentation should be moved to the header files. This was discussed in a group meeting here in Tromsø and the majority was for documenting header files. |
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Thanks for keeping this up-to-date @moritzgubler (I know it is a lot of work!). There is one more PR in the pipeline (#481 from @msnik1999). As soon as that one goes in, yours is next! |
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No worries, I am working on integrating your feedback now. |
Converted to draft! Just remove the flag as soon as you are done 😃 |
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@ilfreddy @gitpeterwind The energies from the na_pp test have changed, I guess because of #532 Do you expect changes of this magnitude? |
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I believe this is now good to go. Any reason why you marked it as draft again? |
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I wanted to add a manual. Now it's ready again from my side |
4 participants
This branch implements GTH pseudopotentials with non linear core correction.
We had to implement a new initial guess mechanism that uses numeric atom centered orbitals to start pseudopotential calculations. It also works for all electron calculations.
Let me know if you are interested in merging these features, then I will clean up everything and add some more rigorous testing.
At the moment only OMP is tested, I never checked the results obtained with MPI.