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From what I understand, these examples start the post-HF calculation from a set of PBE orbitals. They proceed on a fairly large number of GPU nodes, yet they begin with a very expensive HF SCF which m…
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Hi,
I want to take a density matrix, give it to the DFT.SCF driver to perform **one** cycle of SCF, not the whole run, and then return the Fock matrix. Shown below is the equivalent HF calculation …
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Hello dear Shankar.
Despite some good experience with JDFTx recently I ran into trouble with thread placement. I asked local sysadmins for help but after long time playing with diferent options we …
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I would like to create a basis set with the following 5 functions and unique sets of parameters alpha, beta, gamma, and position a.
1) 1S type orbital GTO(alpha, [0,0,0])
2) 2S type orbital GTO(be…
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See how this works to use github to ask questions. So in general, I have written out the kernel functions for generating $\Delta\cdot \mathbf{F}$ which have elements of
$$\left[\Delta \cdot \mathbf{F…
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I'd like to run RI-RPA calculations on a system involving Zr, C, O, H. The `BASIS_RI_cc-TZ` does not contain either TZ or QZ basis sets for zirconium, so I'm guessing that this means I will have to pa…
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In training processed , I got the error of `Segmentation fault (core dumped)` , there is my `train.ini` below:
###############################################################################
```
[b…
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**Is your feature request related to a problem? Please describe.**
Spotted in https://github.com/QMCPACK/qmcpack/issues/4428#issuecomment-1423020756
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### Expected behavior
~~I have a test case where defining `numpy` as `from pennylane import numpy` differs from `import numpy`. I expect them to be the same.~~ I now understand that `from pennylane…
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There is an issue with the LDOS mixing for non-monotonic smearing functions, e.g.
```julia
using DFTK
a = 5.42352 # Bohr
lattice = a / 2 * [[-1 1 1];
[ 1 -1 1];
…