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Merge branch 'develop' into cg-dna

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Oliver Henrich
2022-01-26 19:31:48 +00:00
parent 9b6bb00d07 d51017ff50
commit 415476983d
98 changed files with 2040 additions and 1326 deletions
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examples/PACKAGES/electron_stopping/Si.Si.elstop
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# Electronic stopping for Si in Si
# Uses metal units
# Electronic stopping for Si in Si UNITS: metal DATE: 2019-02-19 CONTRIBUTOR: Risto Toijala risto.toijala@helsinki.fi
# Kinetic energy in eV, stopping power in eV/A
# For other atom types, add columns.
# atom type 1
# energy Si in Si
3918.2 6.541
15672.9 13.091

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examples/PACKAGES/gle/qt-300k.A
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# DATE: 2014-11-24 UNITS: real CONTRIBUTOR: Michele Ceriotti michele.ceriotti@gmail.com
3.904138445158e-4 4.681059722010e-2 3.079778738058e-2 4.428079381336e-2 5.057825203477e-2 2.591193419597e-2 1.513907125942e-2
-4.789343294190e-2 2.037551040972e-2 6.597801861779e-2 -8.528273506602e-3 -2.230839572773e-3 6.593086307870e-3 -6.653653981891e-2
-2.905096373618e-2 -6.597801861779e-2 2.086885297843e-2 1.145471984072e-2 3.111465343867e-2 1.101562087523e-2 -3.264959166486e-2

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examples/PACKAGES/gle/qt-300k.C
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# DATE: 2014-11-24 UNITS: real CONTRIBUTOR: Michele Ceriotti michele.ceriotti@gmail.com
2.999985914100e+2 5.937593337000e+0 2.144376751500e+2 5.883055908000e+1 -1.119803766000e+2 -6.793381764000e+1 1.379789732400e+1
5.937593337000e+0 3.781851303000e+2 -5.794518522000e+1 -2.178772681500e+2 -1.649310659100e+2 -6.557113452000e+1 3.833830743000e+1
2.144376751500e+2 -5.794518522000e+1 7.325759985000e+2 2.188507713000e+2 -3.704586531000e+2 -3.385193865000e+1 -4.827706758000e+0

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examples/PACKAGES/gle/smart.A
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# DATE: 2014-11-24 UNITS: real CONTRIBUTOR: Michele Ceriotti michele.ceriotti@gmail.com
4.247358737218e-3 3.231404593065e-2 -9.715629522215e-3 8.199488441225e-3 7.288427565896e-3 -3.634229949055e-3 -3.294395982200e-3
4.887738278128e-2 5.978602802893e-1 -2.079222967202e-1 1.088740438247e-1 4.666954324786e-2 -1.334147134493e-2 -3.914996645811e-2
4.015863091190e-2 2.079222967202e-1 1.645970119444e-1 8.351952991453e-2 5.114740085468e-2 1.217862237677e-2 -4.506711205974e-2