mirror of
https://github.com/triqs/dft_tools
synced 2024-07-12 06:13:49 +02:00
770e9f5afc
Now the matrices read from the input files are actually applied to projectors. Also, improved the debug output in 'plotools.py'.
332 lines
11 KiB
Python
332 lines
11 KiB
Python
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import itertools as it
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import numpy as np
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from proj_group import ProjectorGroup
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from proj_shell import ProjectorShell
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np.set_printoptions(suppress=True)
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# 'simplejson' is supposed to be faster than 'json' in stdlib.
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try:
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import simplejson as json
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except ImportError:
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import json
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def issue_warning(message):
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"""
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Issues a warning.
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"""
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print
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print " !!! WARNING !!!: " + message
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print
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################################################################################
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# check_data_consistency()
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################################################################################
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def check_data_consistency(pars, el_struct):
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"""
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Check the consistency of the VASP data.
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"""
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# Check that ions inside each shell are of the same sort
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for sh in pars.shells:
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assert max(sh['ion_list']) <= el_struct.natom, "Site index in the projected shell exceeds the number of ions in the structure"
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sorts = set([el_struct.type_of_ion[io] for io in sh['ion_list']])
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assert len(sorts) == 1, "Each projected shell must contain only ions of the same sort"
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# Check that ion and orbital lists in shells match those of projectors
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ion_list = sh['ion_list']
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lshell = sh['lshell']
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for ion in ion_list:
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for par in el_struct.proj_params:
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if par['isite'] - 1 == ion and par['l'] == lshell:
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break
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else:
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errmsg = "Projector for isite = %s, l = %s does not match PROJCAR"%(ion + 1, lshell)
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raise Exception(errmsg)
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################################################################################
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#
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# generate_plo()
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#
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################################################################################
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def generate_plo(conf_pars, el_struct):
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"""
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Parameters
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----------
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conf_pars (dict) : dictionary of input parameters (from conf-file)
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el_struct : ElectronicStructure object
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"""
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check_data_consistency(conf_pars, el_struct)
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proj_raw = el_struct.proj_raw
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try:
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efermi = conf_pars.general['efermi']
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except (KeyError, AttributeError):
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efermi = el_struct.efermi
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# eigvals(nktot, nband, ispin) are defined with respect to the Fermi level
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eigvals = el_struct.eigvals - efermi
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nshell = len(conf_pars.shells)
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print
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print " Generating %i shell%s..."%(nshell, '' if nshell == 1 else 's')
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pshells = []
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for sh_par in conf_pars.shells:
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pshell = ProjectorShell(sh_par, proj_raw, el_struct.proj_params, el_struct.nc_flag)
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print
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print " Shell : %s"%(pshell.user_index)
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print " Orbital l : %i"%(pshell.lorb)
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print " Number of ions: %i"%(len(pshell.ion_list))
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print " Dimension : %i"%(pshell.ndim)
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pshells.append(pshell)
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pgroups = []
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for gr_par in conf_pars.groups:
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pgroup = ProjectorGroup(gr_par, pshells, eigvals)
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pgroup.orthogonalize()
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print "Density matrix:"
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dm_all, ov_all = pshells[pgroup.ishells[0]].density_matrix(el_struct)
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nimp = 0.0
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for io, dm in enumerate(dm_all[0]):
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print " Site %i"%(io + 1)
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print dm
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ndm = dm.trace()
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nimp += ndm
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print " trace: ", ndm
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print
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print " Impurity density:", nimp
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print
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print "Overlap:"
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for io, ov in enumerate(ov_all[0]):
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print " Site %i"%(io + 1)
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print ov
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if 'dosmesh' in conf_pars.general:
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print
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print "Evaluating DOS..."
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mesh_pars = conf_pars.general['dosmesh']
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if np.isnan(mesh_pars['emin']):
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dos_emin = pgroup.emin
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dos_emax = pgroup.emax
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else:
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dos_emin = mesh_pars['emin']
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dos_emax = mesh_pars['emax']
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n_points = mesh_pars['n_points']
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emesh = np.linspace(dos_emin, dos_emax, n_points)
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dos = pshells[pgroup.ishells[0]].density_of_states(el_struct, emesh)
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de = emesh[1] - emesh[0]
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ntot = (dos[1:,...] + dos[:-1,...]).sum(0) / 2 * de
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print " Total number of states:", ntot
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for io in xrange(dos.shape[2]):
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np.savetxt('pdos_%i.dat'%(io), np.vstack((emesh.T, dos[:, 0, io, :].T)).T)
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pgroups.append(pgroup)
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return pshells, pgroups
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# TODO: k-points with weights should be stored once and for all
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################################################################################
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#
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# kpoints_output
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#
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################################################################################
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def kpoints_output(basename, el_struct):
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"""
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Outputs k-point data into a text file.
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"""
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kmesh = el_struct.kmesh
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fname = basename + '.kpoints'
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with open(fname, 'wt') as f:
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f.write("# Number of k-points: nktot\n")
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nktot = kmesh['nktot']
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f.write("%i\n"%(nktot))
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# TODO: add the output of reciprocal lattice vectors
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f.write("# List of k-points with weights\n")
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for ik in xrange(nktot):
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kx, ky, kz = kmesh['kpoints'][ik, :]
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kwght = kmesh['kweights'][ik]
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f.write("%15.10f%15.10f%15.10f%20.10f\n"%(kx, ky, kz, kwght))
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# Check if there are tetrahedra defined and if they are, output them
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try:
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ntet = kmesh['ntet']
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volt = kmesh['volt']
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f.write("\n# Number of tetrahedra and volume: ntet, volt\n")
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f.write("%i %s\n"%(ntet, volt))
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f.write("# List of tetrahedra: imult, ik1, ..., ik4\n")
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for it in xrange(ntet):
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f.write(' '.join(map("{0:d}".format, *kmesh['itet'][it, :])) + '\n')
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except KeyError:
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pass
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################################################################################
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#
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# ctrl_output
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#
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################################################################################
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def ctrl_output(conf_pars, el_struct, ng):
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"""
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Outputs a ctrl-file.
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"""
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ctrl_fname = conf_pars.general['basename'] + '.ctrl'
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head_dict = {}
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# TODO: Add output of tetrahedra
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# Construct the header dictionary
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head_dict['ngroups'] = ng
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head_dict['nk'] = el_struct.kmesh['nktot']
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head_dict['ns'] = el_struct.nspin
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head_dict['nc_flag'] = 1 if el_struct.nc_flag else 0
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# head_dict['efermi'] = conf_pars.general['efermi'] # We probably don't need Efermi
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header = json.dumps(head_dict, indent=4, separators=(',', ': '))
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print " Storing ctrl-file..."
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with open(ctrl_fname, 'wt') as f:
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f.write(header + "\n")
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f.write("#END OF HEADER\n")
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f.write("# k-points and weights\n")
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labels = ['kx', 'ky', 'kz', 'kweight']
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out = "".join(map(lambda s: s.center(15), labels))
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f.write("#" + out + "\n")
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for ik, kp in enumerate(el_struct.kmesh['kpoints']):
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tmp1 = "".join(map("{0:15.10f}".format, kp))
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out = tmp1 + "{0:16.10f}".format(el_struct.kmesh['kweights'][ik])
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f.write(out + "\n")
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################################################################################
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#
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# plo_output
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#
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################################################################################
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def plo_output(conf_pars, el_struct, pshells, pgroups):
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"""
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Outputs PLO groups into text files.
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Filenames are defined by <basename> that is passed from config-file.
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All necessary general parameters are stored in a file '<basename>.ctrl'.
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Each group is stored in a '<basename>.plog<Ng>' file. The format is the
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following:
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# Energy window: emin, emax
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ib_min, ib_max
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nelect
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# Eigenvalues
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isp, ik1, kx, ky, kz, kweight
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ib1, ib2
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eig1
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eig2
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...
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eigN
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ik2, kx, ky, kz, kweight
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...
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# Projected shells
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Nshells
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# Shells: <shell indices>
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# Shell <1>
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Shell 1
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ndim
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# complex arrays: plo(ns, nion, ndim, nb)
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...
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# Shells: <shell indices>
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# Shell <2>
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Shell 2
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...
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"""
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for ig, pgroup in enumerate(pgroups):
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plo_fname = conf_pars.general['basename'] + '.pg%i'%(ig + 1)
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print " Storing PLO-group file '%s'..."%(plo_fname)
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head_dict = {}
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head_dict['ewindow'] = (pgroup.emin, pgroup.emax)
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head_dict['nb_max'] = pgroup.nb_max
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# Number of electrons within the window
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head_dict['nelect'] = pgroup.nelect_window(el_struct)
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print " Density within window:", head_dict['nelect']
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head_shells = []
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for ish in pgroup.ishells:
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shell = pgroup.shells[ish]
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sh_dict = {}
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sh_dict['shell_index'] = ish
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sh_dict['lorb'] = shell.lorb
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sh_dict['ndim'] = shell.ndim
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# Convert ion indices from the internal representation (starting from 0)
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# to conventional VASP representation (starting from 1)
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ion_output = [io + 1 for io in shell.ion_list]
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sh_dict['ion_list'] = ion_output
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sh_dict['ion_sort'] = el_struct.type_of_ion[shell.ion_list[0]]
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# TODO: add the output of transformation matrices
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head_shells.append(sh_dict)
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head_dict['shells'] = head_shells
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header = json.dumps(head_dict, indent=4, separators=(',', ': '))
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with open(plo_fname, 'wt') as f:
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f.write(header + "\n")
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f.write("#END OF HEADER\n")
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# Eigenvalues within the window
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f.write("# Eigenvalues within the energy window: %s, %s\n"%(pgroup.emin, pgroup.emax))
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nk, nband, ns_band = el_struct.eigvals.shape
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for isp in xrange(ns_band):
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f.write("# is = %i\n"%(isp + 1))
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for ik in xrange(nk):
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ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1]
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f.write(" %i %i\n"%(ib1, ib2))
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for ib in xrange(ib1, ib2 + 1):
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eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
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f_weight = el_struct.ferw[isp, ik, ib]
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f.write("%13.8f %12.7f\n"%(eigv_ef, f_weight))
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# Projected shells
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f.write("# Projected shells\n")
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f.write("# Shells: %s\n"%(pgroup.ishells))
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for ish in pgroup.ishells:
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shell = pgroup.shells[ish]
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f.write("# Shell %i\n"%(ish))
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nion, ns, nk, nlm, nb = shell.proj_win.shape
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for isp in xrange(ns):
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f.write("# is = %i\n"%(isp + 1))
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for ik in xrange(nk):
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f.write("# ik = %i\n"%(ik + 1))
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for ion in xrange(nion):
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for ilm in xrange(nlm):
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ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1]
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ib_win = ib2 - ib1 + 1
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for ib in xrange(ib_win):
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p = shell.proj_win[ion, isp, ik, ilm, ib]
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f.write("{0:16.10f}{1:16.10f}\n".format(p.real, p.imag))
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f.write("\n")
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################################################################################
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#
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# output_as_text
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#
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################################################################################
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def output_as_text(pars, el_struct, pshells, pgroups):
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"""
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Output all information necessary for the converter as text files.
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"""
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ctrl_output(pars, el_struct, len(pgroups))
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plo_output(pars, el_struct, pshells, pgroups)
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