Jaron T. Krogel
Jaron T. Krogel
Something is strange here. In each case (4.99, 5.00, 5.01), the 4 7 and 8 7 orbitals are lowest in KS energy. Only at 5.00 are they picked. Why isn't...
Is 10 B used as rcut for all Jastrow factors in the open BC case?
@lizhuzh Here is some information on how to add new potential terms to the Hamiltonian. This guide should be particularly useful: https://qmcpack.readthedocs.io/en/develop/developing.html#single-scalar-estimator-implementation-guide Some in-code examples you can follow are in...
Very interesting Kayahan. I will have to look this over closely. I had considered this type of functionality a long time ago but never had time to pursue it. Moving...
Some understanding of ghost atoms was added to Nexus a long time ago: https://github.com/QMCPACK/qmcpack/pull/1653 To what degree does this address/not address your current use case?
@rezapputra Please reply when you get a chance.
Iodine is needed. Cr likely needs to be (PW) softened.
La and Sr are needed.
@hgriffin-ux and/or @Kcorbyerd, please can you post here a sequence of one-line cases that show the issue, along with the current output from the is_int, etc, functions?
We should fix the `is_int` function directly. The logic is still correct even if the function is buggy. I expect it won't be hard.