Heike Fliegl
Heike Fliegl
Assigning @bast hope this is OK for you. Perhaps this is related to the other problems we face....
When you do an integration you have to use the grid "bond". Furthermore you define ivec as x and jvec as z but you give the length only for xy....
It should be possible to use grid "even" when looking at a bond but then you should define your plane properly.
I tried to use grid(base) to integrate but ran into the same problems. The things is one can modify the bound / radius such that it is not zero any...
Reading in external grids is possible and part of the test suite.
It works. Otherwise the test must fail. Please let us know if you encounter problems.
Assigning @bast hope this is OK for you. While reading through the conversation I realized that you might want to close this issue when the "dust" from autocmake has been...
We have to keep in mind that the structure for open-shell cases in XDENS might vary. Did you consider this? What sort of format do you have in mind? If...
Your idea sounds reasonable, I do not understand yet what new format you have in mind and how and if it would affect applications.
We have an XDENS related pull request. This is probably related to this issue. https://github.com/qmcurrents/gimic/pull/162 It is about reading in very large XDENS files. So for this type of situation...