dceresoli

#! /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:

dceresoli

#!/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

dceresoli

#!/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

dceresoli

#!/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

dceresoli

#!/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

dceresoli

#!/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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