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#!/bin/bash | |
#------------------------------------------------------------------------------ | |
# Shell script: allband.sh | |
#------------------------------------------------------------------------------ | |
# | |
# Description: | |
# Extracts wavefunction for multiple bands using pp.x from Quantum Espresso. | |
# | |
#------------------------------------------------------------------------------ | |
# |
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#------------------------------------------------------------------------------ | |
# Function: setlocq | |
#------------------------------------------------------------------------------ | |
# | |
# Description: | |
# Port of Quantum Espresso's 'setlocq' routine (PHonon/PH/setlocq.f90) | |
# | |
#------------------------------------------------------------------------------ | |
# | |
# What does it do: |
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#------------------------------------------------------------------------------ | |
# Module: cubetools | |
#------------------------------------------------------------------------------ | |
# | |
# Description: | |
# Module to work with Gaussian cube format files | |
# (see http://paulbourke.net/dataformats/cube/) | |
# | |
#------------------------------------------------------------------------------ | |
# |
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# Script to convert binary data in .dat files to .xml files | |
# using Quantum Espresso Input Output Toolkit (iotk) | |
# ========================================================= | |
# | |
# NOTE: Set IOTK directory on line 24 before using | |
# e.g. <espresso>/bin/iotk, where <espresso> is the path to Quantum Espresso | |
# | |
# Recommended Usage: | |
# - Place script in home directory (optional) | |
# - navigate to *.save directory generated by Espresso |
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%% Make everything look better. | |
%% http://tex.stackexchange.com/questions/553/what-packages-do-people-load-by-default-in-latex | |
%% http://www.howtotex.com/packages/9-essential-latex-packages-everyone-should-use/ | |
\usepackage{microtype} | |
%% Shrink space around figures. | |
%% This beats manually adding negative \vspace commands everywhere. | |
%\setlength{\textfloatsep}{0pt} | |
%\setlength{\textfloatsep}{20pt plus 2pt minus 4pt} | |
%\setlength{\textfloatsep}{10pt plus 2pt minus 4pt} |
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var scientificToDecimal = function (num) { | |
var nsign = Math.sign(num); | |
//remove the sign | |
num = Math.abs(num); | |
//if the number is in scientific notation remove it | |
if (/\d+\.?\d*e[\+\-]*\d+/i.test(num)) { | |
var zero = '0', | |
parts = String(num).toLowerCase().split('e'), //split into coeff and exponent | |
e = parts.pop(), //store the exponential part | |
l = Math.abs(e), //get the number of zeros |
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0 = Success | |
1 = Operation not permitted | |
2 = No such file or directory | |
3 = No such process | |
4 = Interrupted system call | |
5 = Input/output error | |
6 = No such device or address | |
7 = Argument list too long | |
8 = Exec format error |