jarvist

# Physics Constants for electronic structure + stat physics
# defined as const to help with type stability
# 2016-07 - Updated accuracy from https://github.com/DataWookie/PhysicalConstants.jl
const c = 2.99792458e8;                            # m / s  # speed of light in this universe
#const G = 6.673e-11;                              # m^3 / kg s^2 
const h= 6.62606896e-34;                           # kg m^2 / s 
const hbar = const ħ = 1.05457162825e-34;          # kg m^2 / s 

const eV = const q = const ElectronVolt = 1.602176487e-19;                         # kg m^2 / s^2 
const MassElectron = 9.10938188e-31;                          # kg

jarvist

#!/usr/bin/awk -f
BEGIN{j=0
a=0}
{
   if (($1=="Frequencies"))
       {
           freq[j]=$3
           j++
           freq[j]=$4
           j++

jarvist

# Requires: https://github.com/speleo3/inkscape-speleo/blob/master/extensions/survex.py by Thomas Holder
from survex import Survex3D

#This is the Oxford Draenen data:
# http://www.oucc.org.uk/DraenenSurvey/
mig=Survex3D('OD2.3d')

for destination in 'wiggly2.1','luck3.19','rifleman.1','pow.44':
    print "OD2 entrance.20 <> ",destination
    length, path = mig.shortestpath('entrance.20',destination)

jarvist

theend=` date --date "30 December 2013 17:00" +%s `
now=` date  +%s `
diff=` expr $theend - $now `
echo "Really Unemployed in: " `expr $diff / 86400`  days  `expr \( $diff % 86400 \) / 3600` hours `expr \( \( $diff % 86400 \) % 3600 \) / 60` minutes `expr $diff % 60` seconds.

jarvist

<gpx version="1.1" xmlns="http://www.topografix.com/GPX/1/1">
   <wpt lat="54.164537" lon="-2.026381">
      <name>DowCav</name>
   </wpt>

   <wpt lat="54.098515" lon="-1.974449">
      <name>Fossil</name>
   </wpt>

jarvist

Original length  12.87m (   1 legs), moved   0.49m ( 0.49m/leg). Error   3.79%
Original length  17.43m (   1 legs), moved   0.19m ( 0.19m/leg). Error   1.10%
Original length  21.24m (   1 legs), moved   0.46m ( 0.46m/leg). Error   2.17%
Original length   5.98m (   1 legs), moved   0.02m ( 0.02m/leg). Error   0.34%
Original length  13.45m (   2 legs), moved   0.57m ( 0.28m/leg). Error   4.22%
Original length  21.15m (   2 legs), moved   0.33m ( 0.16m/leg). Error   1.56%
Original length  26.66m (   2 legs), moved   0.13m ( 0.06m/leg). Error   0.48%
Original length  32.36m (   2 legs), moved   0.00m ( 0.00m/leg). Error   0.00%
Original length  23.05m (   3 legs), moved   0.36m ( 0.12m/leg). Error   1.56%
Original length  50.81m (   3 legs), moved   0.00m ( 0.00m/leg). Error   0.00%

jarvist

#!/usr/bin/env python

# Version 1.5
# one dimensional chain

# Copyright under GNU General Public License 2010, 2012
# by Sinisa Coh and David Vanderbilt (see gpl-pytb.txt)

from pytb import * # import TB model class
import pylab as pl

jarvist

end

basis "ao basis" spherical
 * library aug-cc-pvdz
end

basis "ri-mp2 basis" spherical
 * library cc-pvdz-RI
 * library aug-cc-pvdz-RI_diffuse
end

jarvist

for i #in */*.out
do
#    echo -n "${i}"

#'sed -n 1p' will print 1st line, etc.
    ELECTRONS=` grep "No. of electrons :" "${i}" | sed -n 1p | awk '{print $5/2}' `
    #OK, this is now orbitals, not electrons (i.e. #electrons / 2)
    ENERGY=` grep "Total DFT energy" "${i}" | sed -n 1p | awk '{print $5}' `

    CAM=` grep " cam " "${i}" | sed -n 1p | awk '{print $2}' `

jarvist

Forgot about this gist, and made a full blown GitHub repo separately:- https://github.com/jarvist/polaron-lambda

Slight edits to allow more easy Method for the E calculations, a version to work from .log files rather than checkpoints, and a better description (perhaps).

Consider this Gist obsolete.