mirror of
https://github.com/triqs/dft_tools
synced 2024-11-19 12:32:29 +01:00
52 lines
1.4 KiB
Python
52 lines
1.4 KiB
Python
|
|
import numpy as np
|
|
from pytriqs.gf import *
|
|
#from sumk_dft import SumkDFT
|
|
from sumk_dft_tools import SumkDFTTools
|
|
from converters.vasp_converter import VaspConverter
|
|
|
|
np.set_printoptions(suppress=True)
|
|
|
|
def density_matrix_and_overlap(sk):
|
|
glist = [GfImFreq(indices=inds,beta=1000.0) for bl, inds in sk.gf_struct_sumk[0]]
|
|
sigma = BlockGf(name_list=[bl for bl, inds in sk.gf_struct_sumk[0]], block_list=glist)
|
|
sigma.zero()
|
|
sk.put_Sigma(Sigma_imp=[sigma])
|
|
|
|
print "Overlap matrix:"
|
|
dm_blocks = sk.check_projectors()
|
|
print dm_blocks[0].real
|
|
|
|
sk.calc_mu(precision=0.001)
|
|
|
|
print
|
|
print "Denisty matrix:"
|
|
dm_blocks = sk.density_matrix(method='using_gf', beta=1000.0)
|
|
ntot = 0.0
|
|
for bl in dm_blocks[0]:
|
|
print
|
|
print bl
|
|
print dm_blocks[0][bl].real
|
|
ntot += dm_blocks[0][bl].real.trace()
|
|
|
|
print
|
|
print " Impurity density:", ntot
|
|
|
|
def density_of_states(sk):
|
|
glist = [GfReFreq(indices=inds, window=(-10.0, 10.0), n_points=2000) for bl, inds in sk.gf_struct_sumk[0]]
|
|
sigma = BlockGf(name_list=[bl for bl, inds in sk.gf_struct_sumk[0]], block_list=glist)
|
|
sigma.zero()
|
|
sk.put_Sigma(Sigma_imp=[sigma])
|
|
|
|
print " Evaluating DOS..."
|
|
sk.dos_wannier_basis(broadening=0.03, with_dc=False)
|
|
|
|
if __name__ == '__main__':
|
|
conv = VaspConverter('vasp')
|
|
conv.convert_dft_input()
|
|
|
|
sk = SumkDFTTools(hdf_file='vasp.h5')
|
|
|
|
density_matrix_and_overlap(sk)
|
|
# density_of_states(sk)
|