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It seems that for certain setups the "noise" created by local electric fields of free electrons is enough to ionize atoms/ions in an unphysical way.
@ax3l proposed that smoothing the used `FieldTo…
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The 1D core profile has to be projected to 2D R,Z space. `SD4SOLPS.core_profile_2d()` can be used for this purpose, although importing it from SD4SOLPS when GGDUtils is imported by SD4SOLPS might be a…
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**COMPONENT**
Elementary is an open source periodic table that displays the chemical elements in a specific location based on their atomic numbers. It has many features that make it unique. It has …
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reported by: @CloudyLex
```
Title:
Spectroscopy of low-ionized iron-peak elements. Electron-impact excitation of Ni$^{3+}$ and
photoionisation of Ni$^{2+}$
Authors:
Fernández-Menchero, Luis; Smy…
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Hello, I am new to pySCF. I want to create density matrices from creation and annihilation operators. However, the code is not giving the meaningful results.
import numpy
from pyscf import gto, s…
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**Bug Description**
I noticed a discrepancy in the density cube files generated either directly with GFN2-xTB or with Multiwfn from the xtb-created `molden.input` file. Visual difference:
**T…
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I'm trying to only output reduced grid variables as the simulations I'm running are very large, and this seems to work on everything except derived and species variables. I'm pretty sure this is just …
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Using the FCIDUMP generated by the method proposed from previous issue I'm trying to calculate Li atom with 3 electrons.
Input file is
```
num_thrds 12
nelec 3
orbitals li_6orb.fcidump
spin …
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Are meta-GGA functionals from LibXC compatible with SOC calculations in JDFTx?
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Can't we implement the feature of `shrinkgpw.py` in `gpawsolve.py` as an argument? For example -s argument. When you use this argument, calculations needed full wavefunctions (like electron density) w…