-
Dear all,
I hope this message finds you well. I am reaching out to discuss some issues I’ve encountered while performing calculations with CP-VASP version 1, particularly for systems that require a…
-
Team,
I am working on a tool that requires as it's input an electron density on a grid. This was easy to achieve for the neutral and ionic states for given elements by using the numint.eval_rho fu…
-
### Describe the bug
For bulk NaCl and C, it was found that severe distortion of Hartree-Fock bandstructure due to unreasonable increase of energy while SCF.
Here, system NaCl was investigated rang…
-
I have the following MLIR program:
test.mlir:
```
module {
func.func @func1() {
%false = arith.constant false
%c2060639849_i64 = arith.constant 2060639849 : i64
%c1_i64 = arith.…
-
https://github.com/llvm/llvm-project/blob/d3f5f330671e718a0e28598c412d09e9a3b54273/mlir/lib/Dialect/SCF/Transforms/StructuralTypeConversions.cpp#L79
Here `adaptor.getLowerBound(), adaptor.getUpperB…
-
A bunch of files are missing in one or the other place. `multi_curv*d.silo` is only on the RZ for example.
-
Dear @alekseyzimin
I wrote a few days ago in a closed issue and I wonder if you could not read it [https://github.com/alekseyzimin/masurca/issues/47](url).
I also checked genome.scf, genome.ctg a…
-
How can I update all of my two electron integrals without having create a brand new pyscf.scf object?
I'm implementing Ehrenfest dynamics through pyscf and I'm trying to optimize my side of the co…
-
Some of the flags behavior tested by Z80_XCF_Flavor is incorrect, incomplete, or redundant. It is quite possible that the reported results are bogus.
More specifically:
* The behavior as it docu…
-
For users who work in chemistry, they often care more about dispersion, which will play a crucial role when evaluating weak interaction between molecules. However, for functionals like BEEF-vdw, SCAN_…