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[style] format and doc strings

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Alexander Hampel 2023-06-07 09:53:19 -04:00
parent 6df646ea0b
commit 5ae4949313
1 changed files with 155 additions and 147 deletions
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python/triqs_dft_tools/sumk_dft_tools.py
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@ -53,12 +53,11 @@ class SumkDFTTools(SumkDFT):
parproj_data=parproj_data, symmpar_data=symmpar_data, bands_data=bands_data, parproj_data=parproj_data, symmpar_data=symmpar_data, bands_data=bands_data,
transp_data=transp_data, misc_data=misc_data, cont_data=cont_data) transp_data=transp_data, misc_data=misc_data, cont_data=cont_data)
# Uses .data of only GfReFreq objects.
# Uses .data of only GfReFreq objects.
def density_of_states(self, mu=None, broadening=None, mesh=None, with_Sigma=True, with_dc=True, proj_type=None, dosocc=False, save_to_file=True): def density_of_states(self, mu=None, broadening=None, mesh=None, with_Sigma=True, with_dc=True, proj_type=None, dosocc=False, save_to_file=True):
""" """
Calculates the density of states. The basis of the projected density of states is Calculates the density of states and the projected density of states.
specified by proj_type. The basis of the projected density of states is specified by proj_type.
Parameters Parameters
---------- ----------
mu : double, optional mu : double, optional
@ -98,12 +97,14 @@ class SumkDFTTools(SumkDFT):
""" """
if (proj_type != None): if (proj_type != None):
# assert proj_type in ('wann', 'vasp','wien2k','elk'), "'proj_type' must be either 'wann', 'vasp', 'wien2k', or 'elk'" # assert proj_type in ('wann', 'vasp','wien2k','elk'), "'proj_type' must be either 'wann', 'vasp', 'wien2k', or 'elk'"
assert proj_type in ('wann', 'vasp','wien2k',), "'proj_type' must be either 'wann', 'vasp', 'wien2k'" assert proj_type in ('wann', 'vasp', 'wien2k',
), "'proj_type' must be either 'wann', 'vasp', 'wien2k'"
if (proj_type != 'wann'): if (proj_type != 'wann'):
assert proj_type == self.dft_code, "proj_type must be from the corresponding dft inputs." assert proj_type == self.dft_code, "proj_type must be from the corresponding dft inputs."
if (with_Sigma): if (with_Sigma):
assert isinstance(self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True" assert isinstance(
self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True"
mesh = self.Sigma_imp[0].mesh mesh = self.Sigma_imp[0].mesh
elif mesh is not None: elif mesh is not None:
assert isinstance(mesh, MeshReFreq), "mesh must be of form MeshReFreq" assert isinstance(mesh, MeshReFreq), "mesh must be of form MeshReFreq"
@ -260,7 +261,6 @@ class SumkDFTTools(SumkDFT):
return DOS, DOSproj, DOSproj_orb return DOS, DOSproj, DOSproj_orb
def proj_type_G_loc(self, G_latt, G_inp, ik, ish, proj_type=None): def proj_type_G_loc(self, G_latt, G_inp, ik, ish, proj_type=None):
""" """
Internal routine which calculates the project Green's function subject to the Internal routine which calculates the project Green's function subject to the
@ -364,6 +364,7 @@ class SumkDFTTools(SumkDFT):
""" """
Calculates the band resolved density matrices (occupations) from the Matsubara Calculates the band resolved density matrices (occupations) from the Matsubara
frequency self-energy. frequency self-energy.
Parameters Parameters
---------- ----------
mu : double, optional mu : double, optional
@ -376,7 +377,8 @@ class SumkDFTTools(SumkDFT):
save_occ : boolean, optional save_occ : boolean, optional
If True, saves the band resolved density matrix in misc_data. If True, saves the band resolved density matrix in misc_data.
save_to_file : boolean, optional save_to_file : boolean, optional
If True, text files with the calculated data will be created. If True, text files with the calculated data will be created.\
Returns Returns
------- -------
occik : Dict of numpy arrays occik : Dict of numpy arrays
@ -387,7 +389,8 @@ class SumkDFTTools(SumkDFT):
mesh = self.Sigma_imp[0].mesh mesh = self.Sigma_imp[0].mesh
else: else:
mesh = self.mesh mesh = self.mesh
assert isinstance(mesh, MeshImFreq), "SumkDFT.mesh must be real if with_Sigma is True or mesh is not given" assert isinstance(
mesh, MeshImFreq), "SumkDFT.mesh must be real if with_Sigma is True or mesh is not given"
if mu is None: if mu is None:
mu = self.chemical_potential mu = self.chemical_potential
@ -396,7 +399,8 @@ class SumkDFTTools(SumkDFT):
occik = {} occik = {}
for sp in spn: for sp in spn:
# same format as gf.data ndarray # same format as gf.data ndarray
occik[sp] = [numpy.zeros([1, self.n_orbitals[ik, ntoi[sp]], self.n_orbitals[ik, ntoi[sp]]], numpy.double) for ik in range(self.n_k)] occik[sp] = [numpy.zeros([1, self.n_orbitals[ik, ntoi[sp]],
self.n_orbitals[ik, ntoi[sp]]], numpy.double) for ik in range(self.n_k)]
# calculate the occupations # calculate the occupations
ikarray = numpy.array(range(self.n_k)) ikarray = numpy.array(range(self.n_k))
for ik in range(self.n_k): for ik in range(self.n_k):
@ -420,7 +424,6 @@ class SumkDFTTools(SumkDFT):
del ar del ar
return occik return occik
# Uses .data of only GfReFreq objects.
def spectral_contours(self, mu=None, broadening=None, mesh=None, plot_range=None, FS=True, with_Sigma=True, with_dc=True, proj_type=None, save_to_file=True): def spectral_contours(self, mu=None, broadening=None, mesh=None, plot_range=None, FS=True, with_Sigma=True, with_dc=True, proj_type=None, save_to_file=True):
""" """
Calculates the correlated spectral function at the Fermi level (relating to the Fermi Calculates the correlated spectral function at the Fermi level (relating to the Fermi
@ -479,7 +482,8 @@ class SumkDFTTools(SumkDFT):
if mu is None: if mu is None:
mu = self.chemical_potential mu = self.chemical_potential
if (with_Sigma): if (with_Sigma):
assert isinstance(self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True" assert isinstance(
self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True"
mesh = self.Sigma_imp[0].mesh mesh = self.Sigma_imp[0].mesh
elif mesh is not None: elif mesh is not None:
assert isinstance(mesh, MeshReFreq), "mesh must be of form MeshReFreq" assert isinstance(mesh, MeshReFreq), "mesh must be of form MeshReFreq"
@ -512,12 +516,13 @@ class SumkDFTTools(SumkDFT):
mesh_val2 = mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)] mesh_val2 = mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)]
# \omega ~= 0.0 index for FS file # \omega ~= 0.0 index for FS file
abs_mesh_val = [abs(i) for i in mesh_val2] abs_mesh_val = [abs(i) for i in mesh_val2]
jw=[i for i in range(len(abs_mesh_val)) if abs_mesh_val[i] == numpy.min(abs_mesh_val[:])] jw = [i for i in range(len(abs_mesh_val)) if abs_mesh_val[i]
== numpy.min(abs_mesh_val[:])]
# calculate the spectral functions for the irreducible set of k-points # calculate the spectral functions for the irreducible set of k-points
[Akw, pAkw, pAkw_orb] = self.gen_Akw(mu=mu, broadening=broadening, mesh=mesh, \ [Akw, pAkw, pAkw_orb] = self.gen_Akw(mu=mu, broadening=broadening, mesh=mesh,
plot_shift=0.0, plot_range=plot_range, \ plot_shift=0.0, plot_range=plot_range,
shell_list=None, with_Sigma=with_Sigma, with_dc=with_dc, \ shell_list=None, with_Sigma=with_Sigma, with_dc=with_dc,
proj_type=proj_type) proj_type=proj_type)
if save_to_file and mpi.is_master_node(): if save_to_file and mpi.is_master_node():
@ -552,7 +557,8 @@ class SumkDFTTools(SumkDFT):
strng = 'Akw_FS' + '_' + proj_type + '_' + sp + '_proj' + str(ish) strng = 'Akw_FS' + '_' + proj_type + '_' + sp + '_proj' + str(ish)
jom = jw[0] jom = jw[0]
else: else:
strng = 'Akw_omega_' + str(iom) + '_' + proj_type + '_' + sp + '_proj' + str(ish) strng = 'Akw_omega_' + str(iom) + '_' + proj_type + \
'_' + sp + '_proj' + str(ish)
jom = iom jom = iom
f = open(strng + '.dat', 'w') f = open(strng + '.dat', 'w')
f.write("#Spectral function evaluated at frequency = %s\n" % mesh_val2[jom]) f.write("#Spectral function evaluated at frequency = %s\n" % mesh_val2[jom])
@ -566,7 +572,8 @@ class SumkDFTTools(SumkDFT):
for i in range(dim): for i in range(dim):
for j in range(dim): for j in range(dim):
# For Elk with parproj - skip off-diagonal elements # For Elk with parproj - skip off-diagonal elements
if(proj_type=='elk') and (i!=j): continue if (proj_type == 'elk') and (i != j):
continue
strng2 = strng + '_' + str(i) + '_' + str(j) strng2 = strng + '_' + str(i) + '_' + str(j)
# Open file for storage: # Open file for storage:
f = open(strng2 + '.dat', 'w') f = open(strng2 + '.dat', 'w')
@ -579,7 +586,6 @@ class SumkDFTTools(SumkDFT):
return Akw, pAkw, pAkw_orb return Akw, pAkw, pAkw_orb
# Uses .data of only GfReFreq objects.
def spaghettis(self, mu=None, broadening=None, mesh=None, plot_shift=0.0, plot_range=None, shell_list=None, with_Sigma=True, with_dc=True, proj_type=None, save_to_file=True): def spaghettis(self, mu=None, broadening=None, mesh=None, plot_shift=0.0, plot_range=None, shell_list=None, with_Sigma=True, with_dc=True, proj_type=None, save_to_file=True):
""" """
Calculates the k-resolved spectral function A(k,w) (band structure) Calculates the k-resolved spectral function A(k,w) (band structure)
@ -644,7 +650,8 @@ class SumkDFTTools(SumkDFT):
if mu is None: if mu is None:
mu = self.chemical_potential mu = self.chemical_potential
if (with_Sigma): if (with_Sigma):
assert isinstance(self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True" assert isinstance(
self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True"
mesh = self.Sigma_imp[0].mesh mesh = self.Sigma_imp[0].mesh
elif mesh is not None: elif mesh is not None:
assert isinstance(mesh, MeshReFreq), "mesh must be of form MeshReFreq" assert isinstance(mesh, MeshReFreq), "mesh must be of form MeshReFreq"
@ -669,9 +676,9 @@ class SumkDFTTools(SumkDFT):
om_maxplot = plot_range[1] om_maxplot = plot_range[1]
n_om = len(mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)]) n_om = len(mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)])
[Akw, pAkw, pAkw_orb] = self.gen_Akw(mu=mu, broadening=broadening, mesh=mesh, \ [Akw, pAkw, pAkw_orb] = self.gen_Akw(mu=mu, broadening=broadening, mesh=mesh,
plot_shift=plot_shift, plot_range=plot_range, \ plot_shift=plot_shift, plot_range=plot_range,
shell_list=shell_list, with_Sigma=with_Sigma, with_dc=with_dc, \ shell_list=shell_list, with_Sigma=with_Sigma, with_dc=with_dc,
proj_type=proj_type) proj_type=proj_type)
if save_to_file and mpi.is_master_node(): if save_to_file and mpi.is_master_node():
@ -705,7 +712,8 @@ class SumkDFTTools(SumkDFT):
for i in range(dim): for i in range(dim):
for j in range(dim): for j in range(dim):
# For Elk with parproj - skip off-diagonal elements # For Elk with parproj - skip off-diagonal elements
if(proj_type=='elk') and (i!=j): continue if(proj_type =='elk') and (i!=j):
continue
# Open file for storage: # Open file for storage:
f = open('Akw_' + proj_type + '_' + sp + '_proj' + str(jsh) f = open('Akw_' + proj_type + '_' + sp + '_proj' + str(jsh)
+ '_' + str(i) + '_' + str(j) + '.dat', 'w') + '_' + str(i) + '_' + str(j) + '.dat', 'w')