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