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**Submitting author:** @VHchavez (Victor Hugo Gonzalez Chavez)
**Repository:** https://github.com/wasserman-group/pyCADMium
**Branch with paper.md** (empty if default branch): main
**Version:** v0.9.1…
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Running test case QS/regtest-kp-2/Ar_1.inp in file qs_ks_methods.F line 632
virial%pv_exc = virial%pv_exc - virial%pv_xc
the undefined variable virial%pv_xc is referenced.
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Hi, I'm pretty new to Julia and DFTK but I was hoping to use DFTK for orbital-free benchmarking. I scanned through the documentation but wasn't sure if it had what I wanted.
After getting the resu…
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I have been testing SHARC + Gaussian 16 on the methylenesilane (H2C=SiH2) that is the example SHARC provides. After the “nsteps” is changed from 3 to 2000, the TDDFT fails on timestep #481 with 0.5 fs…
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Рассказать про задачи в целом и подходы.
Особенно важно рассказать Hatri-Fock и coupled-cluster, так как очень хочется отдельной лекцией рассказать Unitary-Coupled-Cluster anzatz для VQE.
Текстова…
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### What is the expected enhancement?
As part of #147 I propose to extract the common `Molecule`-based driver initialization into a separate driver implementation. As suggested in the initial…
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Hello,I meet a question about [cp2k@7.1] Failed to execute the self-test case.
### Steps to reproduce the issue
```console
[root@centos8 ~]#spack install -y openmpi@4.0.5 python@3.8.5
[root@ce…
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Hi Thomas,
I think I have found an issue when converting ENDF to .NCMAT
The command used was: ncrystal_endf2ncmat tsl-H_in_MgH2_sg136_Magnesium_Hydride-iel98.endf --secondary tsl-Mg_in_MgH2_sg13…
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The test input [CH4-rsLDA.inp](https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp) returns wrong results using Intel compiler versions newer than 18.0.5.
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Hello,
I am trying to simulate a cluster molecule for geometrical relaxation and solvation. However, when I run it on computing clusters, it often aborts because it asks for too much memory (>200G,…