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https://github.com/triqs/dft_tools
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Fixed small bugs and typos in vasp_converter
VaspConverter is fixed to run and successfully produce some *.h5-file. Consistency of this file is to be determined later.
This commit is contained in:
Oleg E. Peil
Michel Ferrero
parent
fada2af703
commit
77a169d242
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@ -3,4 +3,5 @@ from vasp_converter import VaspConverter
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if __name__ == '__main__':
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conv = VaspConverter('vasp')
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conv.convert_dft_input()
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@ -70,7 +70,7 @@ class VaspConverter(ConverterTools):
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"""
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for line in fh:
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line_ = line.strip()
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if line_[0] == '#' or line_ == '':
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if not line or (line_ == '' or line_[0] == '#'):
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continue
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for val in map(float, line.split()):
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@ -83,7 +83,7 @@ class VaspConverter(ConverterTools):
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fh = open(filename, 'rt')
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header = ""
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for line in fh:
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if not "# END" in line:
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if not "#END" in line:
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header += line
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else:
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break
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@ -104,22 +104,23 @@ class VaspConverter(ConverterTools):
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# Read and write only on the master node
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if not (mpi.is_master_node()): return
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mpi.report("Reading input from %s..."%self.dft_file)
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mpi.report("Reading input from %s..."%self.ctrl_file)
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# R is a generator : each R.Next() will return the next number in the file
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jheader, rf = self.read_header_and_data(self.ctrl_file)
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print jheader
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ctrl_head = json.loads(jheader)
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ng = ctrl_head['ngroups']
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n_k = ctrl_head['nk']
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# Note the difference in name conventions!
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SP = ctrl_head['ns']
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SP = ctrl_head['ns'] - 1
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SO = ctrl_head['nc_flag']
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kpts = numpy.zeros((nk, 3))
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bz_weights = numpy.zeros(nk)
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kpts = numpy.zeros((n_k, 3))
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bz_weights = numpy.zeros(n_k)
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try:
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for ik in xrange(nk):
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for ik in xrange(n_k):
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kx, ky, kz = rf.next(), rf.next(), rf.next()
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kpts[ik, :] = kx, ky, kz
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bz_weights[ik] = rf.next()
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@ -150,9 +151,6 @@ class VaspConverter(ConverterTools):
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density_required = gr_head['nelect']
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charge_below = 0.0 # This is not defined in VASP interface
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# TODO: generalize this to the case of multiple shell groups
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n_shells = 0 # No non-correlated shells at the moment
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# Note that in the DftTools convention each site gives a separate correlated shell!
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n_corr_shells = sum([len(sh['ion_list']) for sh in p_shells])
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@ -173,6 +171,10 @@ class VaspConverter(ConverterTools):
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corr_shells.append(pars)
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shion_to_corr_shell[ish].append(i)
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# TODO: generalize this to the case of multiple shell groups
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n_shells = n_corr_shells # No non-correlated shells at the moment
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shells = corr_shells
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# FIXME: atomic sorts in Wien2K are not the same as in VASP.
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# A symmetry analysis from OUTCAR or symmetry file should be used
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# to define equivalence classes of sites.
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@ -190,7 +192,7 @@ class VaspConverter(ConverterTools):
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for ish in range(n_inequiv_shells):
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n_reps[ish] = 1 # Always 1 in VASP
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ineq_first = inequiv_to_corr[ish]
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dim_reps[ish] = [corr_shell[ineq_first]['dim']] # Just the dimension of the shell
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dim_reps[ish] = [corr_shells[ineq_first]['dim']] # Just the dimension of the shell
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# The transformation matrix:
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# is of dimension 2l+1 without SO, and 2*(2l+1) with SO!
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@ -217,6 +219,8 @@ class VaspConverter(ConverterTools):
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hopping[ik, isp, ib, ib] = rf.next()
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# Projectors
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print n_orbitals
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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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# TODO: implement reading from more than one projector group
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@ -237,7 +241,7 @@ class VaspConverter(ConverterTools):
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for ik in xrange(n_k):
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for ion in xrange(len(sh['ion_list'])):
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icsh = shion_to_corr_shell[ish][ion]
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for ilm in xrange(sh['dim']):
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for ilm in xrange(sh['ndim']):
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for ib in xrange(n_orbitals[ik, isp]):
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# This is to avoid confusion with the order of arguments
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pr = rf.next()
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@ -245,7 +249,9 @@ class VaspConverter(ConverterTools):
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proj_mat[ik, isp, icsh, ilm, ib] = complex(pr, pi)
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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: setattr(self,it,locals()[it])
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for it in things_to_set:
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print "%s:"%(it), locals()[it]
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setattr(self,it,locals()[it])
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except StopIteration:
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raise "VaspConverter: error reading %s"%self.gr_file
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@ -719,14 +725,14 @@ class VaspConverter(ConverterTools):
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# In VASP interface the symmetries are read directly from *.ctrl file
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# For the moment the symmetry parameters are just stubs
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n_symm = 0
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n_atoms = 0
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perm = []
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n_atoms = 1
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perm = [0]
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n_orbits = len(orbits)
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SP = ctrl_head['ns']
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SO = ctrl_head['nc_flag']
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time_inv = []
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mat = []
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mat_tinv = []
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time_inv = [0]
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mat = [numpy.identity(1)]
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mat_tinv = [numpy.identity(1)]
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# if not (mpi.is_master_node()): return
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# mpi.report("Reading input from %s..."%symm_file)
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#
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@ -774,5 +780,7 @@ class VaspConverter(ConverterTools):
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ar=HDFArchive(self.hdf_file,'a')
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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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for it in things_to_save: ar[symm_subgrp][it] = locals()[it]
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for it in things_to_save:
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print "%s:"%(it), locals()[it]
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ar[symm_subgrp][it] = locals()[it]
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del ar
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