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xTB uses the f-in-core approximation, meaning that the actual multiplicity and the multiplicity used for xTB are different. Using CREST 2.12 from conda-forge, I can run csearches on Ce-containing comp…
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### Describe the bug
When using LibXC for planewave basis, ABACUS and quantum espresso give similar total energies, but different unoccupied state energies, which is shown as below:
**State energ…
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I want to do a time evolution which still conserve the quantum numbers but also measure a quantity which violate the Sz conservation. To measure for an initial state with all electrons (half-filling…
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Configured with `-DWarpX_PRECISION=DOUBLE -DAMReX_PARTICLES_PRECISION=SINGLE`, we're seeing some very anomalous reported particle densities at particular coordinates compared to default double precisi…
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Dear Ninja team,
(edit: damn, I should have used the search function. It seems that this is a known issue:
https://github.com/ninja-build/ninja/pull/520
https://github.com/ninja-build/ninja/issue…
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See https://hypernews.cern.ch/HyperNews/CMS/get/egamma/1753.html
SF available at https://twiki.cern.ch/twiki/bin/view/CMS/EgammaIDRecipesRun2
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Hi devs,
I am looking at adding a new calculator in order to use pysisypus with our own code for ground and excited states (VOTCA, github.com/votca). I have looked at some of the existing calculato…
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I think there is something wrong in the way how bad pixel interpolation is handled during rectification.
In the standard deviation spectrum for first order we expect the error of a bad pixel to be ~2…
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It should be possible to simulate persistence on the raw data.
Currently the simulations are timeless. This would require some sort of observation time to be added.
A possible way to achieve per…
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#with out "eta_field": 0 in spin orbit torque class
from magnumnp import *
import torch
import logging
import os
import math
logging.getLogger('magnum.np').setLevel(logging.CRITICAL)
def erase_file(f…