LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-06-22 05:02:20 +02:00
Code Issues Releases Wiki Activity

Commented out debug prints in 'vasp_converter.py'

Browse Source
This commit is contained in:
Oleg E. Peil 2015-10-22 20:13:58 +02:00
parent 2b71180e8e
commit cb745fff9f
1 changed files with 5 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
python/converters/vasp_converter.py
View File

@ -219,8 +219,8 @@ class VaspConverter(ConverterTools):
hopping[ik, isp, ib, ib] = rf.next()
# Projectors
print n_orbitals
print [crsh['dim'] for crsh in corr_shells]
# print n_orbitals
# print [crsh['dim'] for crsh in corr_shells]
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max([crsh['dim'] for crsh in corr_shells]), max(n_orbitals)], numpy.complex_)
# TODO: implement reading from more than one projector group
@ -250,7 +250,7 @@ class VaspConverter(ConverterTools):
things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit']
for it in things_to_set:
print "%s:"%(it), locals()[it]
# print "%s:"%(it), locals()[it]
setattr(self,it,locals()[it])
except StopIteration:
@ -608,7 +608,7 @@ class VaspConverter(ConverterTools):
lattice_type = R.readline().split()[0]
R.readline()
temp = R.readline()
print temp
# print temp
lattice_constants = numpy.array([float(temp[0+10*i:10+10*i].strip()) for i in range(3)])
lattice_angles = numpy.array([float(temp[30+10*i:40+10*i].strip()) for i in range(3)]) * numpy.pi / 180.0
things_to_save.extend(['lattice_type', 'lattice_constants', 'lattice_angles'])
@ -781,6 +781,6 @@ class VaspConverter(ConverterTools):
if not (symm_subgrp in ar): ar.create_group(symm_subgrp)
things_to_save = ['n_symm','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
for it in things_to_save:
print "%s:"%(it), locals()[it]
# print "%s:"%(it), locals()[it]
ar[symm_subgrp][it] = locals()[it]
del ar