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Nexus: Allow bandstructure plotting with custom k-path #3293

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merged 4 commits into from
Jul 17, 2021
Merged

Nexus: Allow bandstructure plotting with custom k-path #3293

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0f1fac8
minor changes
mcbennet Jul 15, 2021
2668f68
Add custom bandstructure plotting capability
mcbennet Jul 15, 2021
7b1cf11
Merge functionality into old plot_bandstructure function
mcbennet Jul 15, 2021
8ff890b
Merge branch 'develop' into nxs_new_band_plotting
ye-luo Jul 17, 2021
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34 changes: 30 additions & 4 deletions nexus/lib/pwscf_analyzer.py
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Original file line number Diff line number Diff line change
Expand Up @@ -843,8 +843,9 @@ def make_movie(self,filename,filepath=None):
#end def make_movie


def plot_bandstructure(self, filename=None, filepath=None, max_min_e = None, show=False, save=True, show_vbm_cbm=True):
def plot_bandstructure(self, filename=None, filepath=None, max_min_e = None, show=False, save=True, show_vbm_cbm=True,k_labels=None):
if 'bands' in self:
success = True
from structure import get_kpath
if filename==None:
filename = 'band_structure.pdf'
Expand Down Expand Up @@ -877,10 +878,35 @@ def plot_bandstructure(self, filename=None, filepath=None, max_min_e = None, sho
#end if
fig = figure()
ax = gca()
kpath = get_kpath(structure=self.input_structure, check_standard=False)
x = kpath['explicit_path_linearcoords']
labels = kpath['explicit_kpoints_labels']
nbands = self.input.system.nbnd

if k_labels is None:
kpath = get_kpath(structure=self.input_structure, check_standard=False)
x = kpath['explicit_path_linearcoords']
labels = kpath['explicit_kpoints_labels']
else:
labels = k_labels
# Calculate linear coordinates from self.kpoints_cart
x = []
prev_label = ''
ref_kpt = self.kpoints_cart[0]
ref_kpt_norm = np.linalg.norm(self.kpoints_cart[0])
for kpt_idx,kpt in enumerate(self.kpoints_cart):
curr_label = labels[kpt_idx]
if curr_label != '' and prev_label == '':
ref_kpt_norm+=np.linalg.norm(kpt-ref_kpt)
ref_kpt = kpt
elif curr_label != '' and prev_label != '':
ref_kpt = kpt
ref_kpt_norm+=np.linalg.norm(kpt-ref_kpt)
else:
pass
#end if
x.append(ref_kpt_norm+np.linalg.norm(kpt-ref_kpt))
#x.append(kpt_idx)
prev_label = curr_label
#end for
#end if
for nb in range(nbands):
y = []
for bi in self.bands.up:
Expand Down