# and saves the result to a new epsilon file.
# Felipe Homrich da Jornada <*****@*****.**> (2012)
from bgwtools.IO.epsmat import epsmatIO
import sys
from numpy import *
if len(sys.argv)!=3:
print('Usage: %s epsmat_input epsmat_output'%(sys.argv[0]))
exit(1)
f_in = sys.argv[1]
f_out = sys.argv[2]
# Load the epsmat file into the epsmat object
epsmat = epsmatIO(f_in)
print
print 'Inverting epsilon matrices'
for iq in range(epsmat.nq):
nmtx = epsmat.nmtx[iq]
print ' - inverting a %d x %d matrix (%d/%d)'%(nmtx, nmtx, iq+1, epsmat.nq)
mat = epsmat.epsmat[iq]
epsmat.epsmat[iq] = linalg.inv(mat)
print
print 'Saving your the epsmat file to',f_out
epsmat.to_file(f_out)
type="int",
help="which model to use (0-2).")
(options, args) = parser.parse_args()
if len(args) < 1:
parser.error('Insuficient number of arguments.')
elif len(args) == 1:
print "Reading model from file '%s'" % (args[0])
f = open(args[0], 'rb')
epsmat_modeler = cPickle.load(f)
f.close()
else:
print "Parsing wfn file '%s'" % (args[0])
wfn = wfnIO(args[0])
epsmat_modeler = EpsmatModeler(wfn, options.Gz_max, options.avgcut_xy)
for arg in args[1:]:
print "Parsing epsmat file '%s'" % (arg)
epsmat = epsmatIO(arg, read_all=False)
epsmat_modeler.add_epsmat(epsmat)
epsmat_modeler.commit_data()
epsmat_modeler.model(model=options.model,
smooth=options.smooth,
degree=options.degree)
epsmat_modeler.get_bgw_params()
if len(args) > 1:
print "Dumping model to file '%s'" % (options.dump)
f = open(options.dump, 'wb')
cPickle.dump(epsmat_modeler, f)
f.close()
from numpy import *
from bgwtools.IO.epsmat import epsmatIO
from bgwtools.IO.wfn import wfnIO
if len(sys.argv) < 5:
print "Usage: %s eps0mat epsmat WFN output" % (sys.argv[0])
sys.exit(1)
f_eps0mat = sys.argv[1]
f_epsmat = sys.argv[2]
f_wfn = sys.argv[3]
f_out = open(sys.argv[4], 'w')
f_out.write("%10s %10s %10s %5s %15s %10s \n" %
('# qx', 'qy', '|q|', 'Gz', 'eps', 'ekin'))
eps0mat = epsmatIO(f_eps0mat)
wfn = wfnIO(f_wfn)
print "Reading eps0mat"
print " Number of G-vectors: ", eps0mat.ng
for ig in range(eps0mat.ng):
g_indx = eps0mat.isort[0][ig]
g_indx_i = eps0mat.isort_i[0][g_indx - 1]
if eps0mat.gvec_k[0, g_indx - 1] == 0 and eps0mat.gvec_k[1,
g_indx - 1] == 0:
print " Found head"
print " Gvec: ", eps0mat.gvec_k[:, g_indx - 1]
print " isort,isort_i: ", g_indx, g_indx_i
print " ig", ig
Gz = eps0mat.gvec_k[2, g_indx - 1]
# "nmtx" = number of G vectors = rows = cols of epsinv
nmtx = eps.nmtx[iq]
# "qpt" is the vector for the current q-point
qpt = eps.qpt[:, iq]
# "mat" is the epsinv matrix
mat = eps.epsmat[iq]
# "gvec_q" is G + qpt, where "G" is the Gvector in the order
# they appear in the row/columns of epsinv matrix ("mat")
gidx = eps.isort[iq][:nmtx] - 1
gvec_q = eps.gvec_k[:, gidx] + qpt[:, np.newaxis]
# set the head to some value..
mat[0, 0] = heads[iq]
eps.epsmat[iq] = mat
if __name__ == '__main__':
import sys
if len(sys.argv) != 3:
print 'Usage: %s epsmat_in epsmat_out' % (sys.argv[0])
exit(1)
f_in = sys.argv[1]
f_out = sys.argv[2]
eps = epsmatIO(f_in)
eps_edit(eps)
eps.to_file(f_out)
fname_in = sys.argv[1]
fname_out = sys.argv[2]
grid = sys.argv[3].split(',')
if len(grid)!=3:
print('Invalid q-grid entered: %s'%(sys.argv[3]))
sys.exit(1)
grid = np.array(map(int, grid))
#copy the epsmat file, including q-points
import shutil
shutil.copyfile(fname_in, fname_out)
#open epsmat file, write fixed header to file fname_tmp1
from bgwtools.IO.epsmat import epsmatIO
fname_tmp = '_epsmat_tmp_'
epsmat = epsmatIO(fname_in, read_all=False)
print 'Original q-grid:', epsmat.grid
epsmat.grid = grid
print 'New q-grid:', epsmat.grid
epsmat.to_file(fname_tmp, write_all=False)
#copy fixed header to fname_out
f_tmp=open(fname_tmp, 'rb')
f_out=open(fname_out, 'r+b')
f_out.write(f_tmp.read())
f_out.close()
f_tmp.close()
#clean-up
import os
os.unlink(fname_tmp)
#!/usr/bin/env python
# This utility compares two epsmat files and prints the larger difference.
# Felipe H. da Jornada, Apr 2013
from bgwtools.IO.epsmat import epsmatIO
import sys
from numpy import amax
fname1 = sys.argv[1]
print('File #1: %s' % (fname1))
fname2 = sys.argv[2]
print('File #2: %s' % (fname2))
eps1 = epsmatIO(fname1)
eps2 = epsmatIO(fname2)
for iq in range(eps1.nq):
print('iq = %d' % iq)
diff = eps2.epsmat[iq] - eps1.epsmat[iq]
max_diff = amax(abs(diff))
print('||eps2 - eps1||_inf = %e' % max_diff)