import biggles
from Siesta.Interface import Atom
from ASE import ListOfAtoms
from Siesta.efs import Siesta_efs as Siesta
import math, os, shutil, urllib
import Numeric as Num
p=biggles.FramedPlot(title="Energy/cutoff")
#
# Range of cutoffs
#
cutoffs = Num.arange(100.0,801.0,100.0)
energy = 0.0*cutoffs
a = Siesta(executable="$HOME/bin/siesta-2.6.9") # Initialize object
# create a work subdirectory
orig_dir = os.getcwd()
dir = "cutoff_work"
if os.path.isdir(dir): # does dir exist?
shutil.rmtree(dir) # yes, remove old directory
os.mkdir(dir) # make dir directory
os.chdir(dir) # move to dir
open("basis.fdf", "w").write("""
%block kgrid_Monkhorst_Pack
7 0 0 0.5
0 7 0 0.5
0 0 7 0.5
%endblock kgrid_Monkhorst_Pack
f=open(pseudo_file,"r")
symbol=f.readline().split()[0]
f.close()
label = os.path.basename(pseudo_file[:-len(".psf")])
pseudo_file = os.path.abspath(pseudo_file)
print "Processing ", pseudo_file
print "Element label, symbol: ", label, symbol
a=10.0 # Default box length in Ang
cell=Num.array([(a, 0, 0),
(0, a, 0),
(0, 0, a)])
a = Siesta(executable="$HOME/bin/siesta-test") # Initialize object
a.SetOption("DM.NumberPulay","3")
a.SetOption("DM.UseSaveDM","T")
a.SetOption("UseSaveDM","T")
a.SetOption("Meshcutoff", str(cutoff)+" Ry")
#
# Make sure that your fdf has been patched to allow long %include filenames
#
a.SetOption("%include",basis_file)
m=20 # Number of displacements to try
disps=Num.zeros(m,Num.Float)
energy=Num.zeros(m,Num.Float)
output_file=os.path.abspath(label+".eggbox."+str(cutoff))
