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siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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Ion in input #100

Closed bosonie closed 3 years ago

bosonie commented 3 years ago

Introduce the use of IonData in input. The implementation naturally leads to start to use validators. They will be heavily used in the coming refactoring. The use of IonData for the SiestaBaseWorkChain has not been allowed yet. It is an unnecessary effort to implement it when it will come natural in the coming refactoring (we will expose the inputs of SiestaCalculation.

albgar commented 3 years ago

I have put my comments and suggestions for some changes in the manual in the branch 'ion-ag'.

bosonie commented 3 years ago

Dear @albgar, I implemented your suggestions including the management of lj projectors. Please note that in the old .ion.xml format, there was no way to distinguish which j was associated to the corresponding data. I assumed that the first listed j is always the smaller j. Meaning that the projector (l=1 j=0.5) comes before the (l=1 j=1.5), the projector (l=2 j=1.5) comes before the (l=2 j=2.5) and so on. I hope it is correct.

bosonie commented 3 years ago

If you could approve I then merge.

albgar commented 3 years ago

Please note that in the old .ion.xml format, there was no way to distinguish which j was associated to the corresponding data. I assumed that the first listed j is always the smaller j. Meaning that the projector (l=1 j=0.5) comes before the (l=1 j=1.5), the projector (l=2 j=1.5) comes before the (l=2 j=2.5) and so on. I hope it is correct.

I have first checked the case in which Siesta reads a psf file and generates the projectors itself. In this case, "j-", that is, j=l-1/2, comes first.

When Siesta reads the projectors directly from a PSML file, regardless of the ordering in the file, Siesta always puts the "j-" projector first in the tables.

So in both cases j- comes first.

albgar commented 3 years ago

How do I approve????

bosonie commented 3 years ago

Thanks a million! If you go in "Files changed", in the top right you have the "review changes" button!