def kdos1d_sites(h,
sites=[0],
scale=10.,
nk=100,
npol=100,
kshift=0.,
ewindow=None,
info=False):
""" Calculate kresolved density of states of
a 1d system for a certain orbitals"""
if h.dimensionality != 1: raise # only for 1d
ks = np.linspace(0., 1., nk) # number of kpoints
h.turn_sparse() # turn the hamiltonian sparse
hkgen = h.get_hk_gen() # get generator
if ewindow is None: xs = np.linspace(-0.9, 0.9, nk) # x points
else: xs = np.linspace(-ewindow / scale, ewindow / scale, nk) # x points
import kpm
write_kdos() # initialize file
for k in ks: # loop over kpoints
mus = np.array([0.0j
for i in range(2 * npol)]) # initialize polynomials
hk = hkgen(k + kshift) # hamiltonian
for isite in sites:
mus += kpm.local_dos(hk / scale, i=isite, n=npol)
ys = kpm.generate_profile(mus, xs) # generate the profile
write_kdos(k, xs * scale, ys, new=False) # write in file (append)
if info: print("Done", k)
def dos0d_sites(h,sites=[0],scale=10.,npol=500,ewindow=None,refine_e=1.0):
""" Calculate density of states of a 1d system for a certain orbitals"""
if h.dimensionality!=0: raise # only for 1d
h.turn_sparse() # turn the hamiltonian sparse
mus = np.array([0.0j for i in range(2*npol)]) # initialize polynomials
import kpm
hk = h.intra # hamiltonian
for isite in sites:
mus += kpm.local_dos(hk/scale,i=isite,n=npol)
if ewindow is None: xs = np.linspace(-0.9,0.9,int(npol*refine_e)) # x points
else: xs = np.linspace(-ewindow/scale,ewindow/scale,npol) # x points
ys = kpm.generate_profile(mus,xs) # generate the profile
write_dos(xs*scale,ys) # write in file
def dos1d_sites(h,sites=[0],scale=10.,nk=100,npol=100,info=False,ewindow=None):
""" Calculate density of states of a 1d system for a certain orbitals"""
if h.dimensionality!=1: raise # only for 1d
ks = np.linspace(0.,1.,nk,endpoint=False) # number of kpoints
h.turn_sparse() # turn the hamiltonian sparse
hkgen = h.get_hk_gen() # get generator
mus = np.array([0.0j for i in range(2*npol)]) # initialize polynomials
import kpm
for k in ks: # loop over kpoints
hk = hkgen(k) # hamiltonian
for isite in sites:
mus += kpm.local_dos(hk/scale,i=isite,n=npol)
if info: print("Done",k)
mus /= nk # normalize by the number of kpoints
if ewindow is None: xs = np.linspace(-0.9,0.9,npol) # x points
else: xs = np.linspace(-ewindow/scale,ewindow/scale,npol) # x points
ys = kpm.generate_profile(mus,xs) # generate the profile
write_dos(xs*scale,ys) # write in file
def kdos1d_sites(h,sites=[0],scale=10.,nk=100,npol=100,kshift=0.,
ewindow=None,info=False):
""" Calculate kresolved density of states of
a 1d system for a certain orbitals"""
if h.dimensionality!=1: raise # only for 1d
ks = np.linspace(0.,1.,nk) # number of kpoints
h.turn_sparse() # turn the hamiltonian sparse
hkgen = h.get_hk_gen() # get generator
if ewindow is None: xs = np.linspace(-0.9,0.9,nk) # x points
else: xs = np.linspace(-ewindow/scale,ewindow/scale,nk) # x points
import kpm
write_kdos() # initialize file
for k in ks: # loop over kpoints
mus = np.array([0.0j for i in range(2*npol)]) # initialize polynomials
hk = hkgen(k+kshift) # hamiltonian
for isite in sites:
mus += kpm.local_dos(hk/scale,i=isite,n=npol)
ys = kpm.generate_profile(mus,xs) # generate the profile
write_kdos(k,xs*scale,ys,new=False) # write in file (append)
if info: print "Done",k
def dos1d_sites(h,
sites=[0],
scale=10.,
nk=100,
npol=100,
info=False,
ewindow=None):
""" Calculate density of states of a 1d system for a certain orbitals"""
if h.dimensionality != 1: raise # only for 1d
ks = np.linspace(0., 1., nk, endpoint=False) # number of kpoints
h.turn_sparse() # turn the hamiltonian sparse
hkgen = h.get_hk_gen() # get generator
mus = np.array([0.0j for i in range(2 * npol)]) # initialize polynomials
import kpm
for k in ks: # loop over kpoints
hk = hkgen(k) # hamiltonian
for isite in sites:
mus += kpm.local_dos(hk / scale, i=isite, n=npol)
if info: print "Done", k
mus /= nk # normalize by the number of kpoints
if ewindow is None: xs = np.linspace(-0.9, 0.9, npol) # x points
else: xs = np.linspace(-ewindow / scale, ewindow / scale, npol) # x points
ys = kpm.generate_profile(mus, xs) # generate the profile
write_dos(xs * scale, ys) # write in file