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#! /usr/bin/python | |
eps3 = 1.0e-3 | |
inf6 = 1.0e6 | |
rydberg = 13.60569253 | |
def main(argv = None): | |
if argv is None: | |
argv = sys.argv | |
if len(argv) < 5 or len(argv) > 7: |
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#!/usr/bin/env python | |
# Calculate the free energy and related quantities from the phonon density | |
# of states. Optionally, renormalize "imaginary" frequencies according to | |
# a simple scheme. | |
# Davide Ceresoli <dceresoli@gmail.com> | |
import numpy as np | |
import sys, argparse | |
def omega_to_Ry(hbar_omega): # omega in cm^-1 |
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#!/usr/bin/env python | |
# | |
# Create an input file for FDMNES from a cif or poscar file | |
# Davide Ceresoli <dceresoli@gmail.com>, 27/02/2024 | |
# | |
import os, sys, argparse | |
import ase.io | |
import ase.data |
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#!/usr/bin/env python | |
# Fit polynomial equations of state (EOS) to energy vs volume curves | |
# and optionally plot the results | |
# Davide Ceresoli <dceresoli@gmail.com>, 10/03/2012 | |
# Inspired by ase.utils.eosase2 | |
import sys, numpy, math | |
from scipy.optimize import leastsq | |
import numpy.polynomial.polynomial as poly |
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#!/usr/bin/env python | |
# Fit equations of state (EOS) to energy vs volume curves and optionally plot the results | |
# Davide Ceresoli <dceresoli@gmail.com>, 03/22/2011 | |
# Inspired by ase.utils.eosase2 | |
# TODO: Keane | |
import sys, numpy, math | |
from scipy.optimize import leastsq | |
# Murnaghan equation of state |
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#!/bin/bash | |
# Create a PDF of a monthly CUJ or DDJ issue from the DDJ developers DVD #6 | |
# Requires: pandoc, pdflatex, eisvogel.tex template, perl, sed, ghostscript | |
# | |
# Davide Ceresoli <dceresoli@gmail.com> | |
# adjust the path to this file | |
TEMPLATE=$HOME/CNR-COVID19/PANDOC/eisvogel.tex | |
journal=CUJ |
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