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When I try to start the emulator using `cargo xtask run` all I see is a white screen. Example log and screenshot below.
I got latest from upstream/main and I did `rustup update` before this, FYI.
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Hi all,
I tried a relativistic fci calculation on B2 molecule and encountered a floating point exception thrown by the FCIlinkstr_index function. After digging into the problem, it is due to the impr…
xubwa updated
8 months ago
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While testing force offloading I seem to have stumbled upon an issue with double-half CG leading to a substantial increase in the number of iterations between QUDA commit 02391b124 which we have been …
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I am evaluating orbital binding energy and kinetic energy in an Iodine atom. I manage to do so by using an UHF calculation, by using `mo_energy` and `intor_symmetric('int1e_kin')` respectively. I us…
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I was trying to compute the density on a grid by reading the information from a .DM file that was the output of a SIESTA calculation (including SOC) but I am running into issues. First the basis infor…
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Hi all,
We are planning for pyscf version 2.1 release, tentatively for August 2022. Currently, we would like to understand who might be committing back to either the pyscf main branch or the extensio…
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Hi all,
I found that I just need use the performWuppertalnStep in the interface_quda.cpp from chroma to do the gaussian smearing I need. So the things I need to do are just passing the correct para…
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Hosted mode panics immediately now with this error:
```
Panic Details: PanicInfo { payload: Any { .. }, message: Some(index out of bounds: the len is 32 but the index is 65535), location: Location {…
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This is a placeholder to discuss the indexing of Hubbard orbitals. In QE Hubbard orbitals can be generated either from pseudo-atomic radial wave-functions (stored in the UPF) or from the Wannier funct…
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- [x] Make k-point grid ID variables from ``int`` (``intc`` in numpy) to ~~``long``~~ ``size_t`` (``uintp`` in numpy) to support very dense mesh. Considering memory demanding, preparing both or a macr…