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https://github.com/triqs/dft_tools
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plovasp: vasp_converter can now deal with H(k) and uncorrelated shells. Removed correleated shells and irrep from H(k) header.
This commit is contained in:
Malte Schüler
parent
3666518bdf
commit
e9fd33dffb
@ -409,16 +409,14 @@ def hk_output(conf_pars, el_struct, pgroups):
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Filename is defined by <basename> that is passed from config-file.
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The Hk for each groups is stored in a '<basename>.hk<Ng>' file. The format is
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as defined in the Hk dft_tools format
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similar as defined in the Hk dft_tools format, but does not store info
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about correlated shells and irreps
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nk # number of k-points
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n_el # electron density
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n_sh # number of total atomic shells
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at sort l dim # atom, sort, l, dim
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at sort l dim # atom, sort, l, dim
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n_cr_sh # number of correlated shells
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at sort l dim SO irep # atom, sort, l, dim, SO, irep
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n_irrep dim_irrep # number of ireps, dim of irep
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After these header lines, the file has to contain the Hamiltonian matrix
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in orbital space. The standard convention is that you give for each k-point
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@ -433,7 +431,6 @@ def hk_output(conf_pars, el_struct, pgroups):
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hk_fname = conf_pars.general['basename'] + '.hk%i'%(ig + 1)
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print " Storing HK-group file '%s'..."%(hk_fname)
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head_corr_shells = []
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head_shells = []
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for ish in pgroup.ishells:
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@ -449,11 +446,9 @@ def hk_output(conf_pars, el_struct, pgroups):
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# Derive sorts from equivalence classes
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sh_dict['ion_list'] = ion_output
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sh_dict['ion_sort'] = shell.ion_sort
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head_shells.append(sh_dict)
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if shell.corr:
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head_corr_shells.append(sh_dict)
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with open(hk_fname, 'wt') as f:
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@ -464,10 +459,7 @@ def hk_output(conf_pars, el_struct, pgroups):
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f.write('%i # number of shells\n'%len(head_shells))
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for head in head_shells:
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f.write('%i %i %i %i # atom sort l dim\n'%(head['ion_list'][0],head['ion_sort'][0],head['lorb'],head['ndim']))
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f.write('%i # number of correlated shells\n'%len(head_corr_shells))
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for head in head_corr_shells:
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f.write('%i %i %i %i 0 0 # atom sort l dim SO irrep\n'%(head['ion_list'][0],head['ion_sort'][0],head['lorb'],head['ndim']))
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f.write('1 5 # number of ireps, dim of irep\n')
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norbs = pgroup.hk.shape[2]
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for isp in xrange(ns_band):
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for ik in xrange(nk):
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@ -43,7 +43,8 @@ class VaspConverter(ConverterTools):
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dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input',
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parproj_subgrp='dft_parproj_input', symmpar_subgrp='dft_symmpar_input',
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bands_subgrp = 'dft_bands_input', misc_subgrp = 'dft_misc_input',
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transp_subgrp = 'dft_transp_input', repacking = False):
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transp_subgrp = 'dft_transp_input', repacking = False,
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proj_or_hk='proj'):
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"""
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Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so on.
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"""
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@ -61,7 +62,9 @@ class VaspConverter(ConverterTools):
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self.bands_subgrp = bands_subgrp
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self.misc_subgrp = misc_subgrp
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self.transp_subgrp = transp_subgrp
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assert (proj_or_hk == 'proj') or (proj_or_hk == 'hk'), "proj_or_hk has to be 'proj' of 'hk'"
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self.proj_or_hk = proj_or_hk
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# Checks if h5 file is there and repacks it if wanted:
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if (os.path.exists(self.hdf_file) and repacking):
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ConverterTools.repack(self)
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@ -147,6 +150,7 @@ class VaspConverter(ConverterTools):
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gr_file = self.basename + '.pg%i'%(ig + 1)
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jheader, rf = self.read_header_and_data(gr_file)
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gr_head = json.loads(jheader)
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e_win = gr_head['ewindow']
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nb_max = gr_head['nb_max']
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@ -192,7 +196,7 @@ class VaspConverter(ConverterTools):
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n_corr_shells = len(corr_shells)
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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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n_orbs = sum([sh['dim'] for sh in 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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@ -231,6 +235,7 @@ class VaspConverter(ConverterTools):
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band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in xrange(n_spin_blocs)]
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n_orbitals = numpy.zeros([n_k, n_spin_blocs], numpy.int)
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for isp in xrange(n_spin_blocs):
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for ik in xrange(n_k):
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ib1, ib2 = int(rf.next()), int(rf.next())
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@ -240,6 +245,27 @@ class VaspConverter(ConverterTools):
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for ib in xrange(nb):
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hopping[ik, isp, ib, ib] = rf.next()
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f_weights[ik, isp, ib] = rf.next()
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if self.proj_or_hk == 'hk':
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hopping = numpy.zeros([n_k, n_spin_blocs, n_orbs, n_orbs], numpy.complex_)
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# skip header lines
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hk_file = self.basename + '.hk%i'%(ig + 1)
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f_hk = open(hk_file, 'rt')
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# skip the header (1 line for n_kpoints, n_electrons, n_shells)
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# and one line per shell
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count = 0
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while count < 3 + n_shells:
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f_hk.readline()
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count += 1
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rf_hk = self.read_data(f_hk)
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for isp in xrange(n_spin_blocs):
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for ik in xrange(n_k):
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for ib in xrange(n_orbs):
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for jb in xrange(n_orbs):
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hopping[ik, isp, ib, jb] = rf_hk.next()
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for ib in xrange(n_orbs):
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for jb in xrange(n_orbs):
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hopping[ik, isp, ib, jb] += 1j*rf_hk.next()
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# Projectors
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# print n_orbitals
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@ -273,9 +299,9 @@ class VaspConverter(ConverterTools):
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# now save only projectors with flag 'corr' to proj_mat
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proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, sum([crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
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addIndex = 0
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for ish, corr_shell in enumerate(corr_shells):
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if True:
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if self.proj_or_hk == 'proj':
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addIndex = 0
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for ish, corr_shell in enumerate(corr_shells):
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for isp in xrange(n_spin_blocs):
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for ik in xrange(n_k):
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for ion in xrange(len(corr_shell['ion_list'])):
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@ -285,6 +311,18 @@ class VaspConverter(ConverterTools):
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for ib in xrange(n_orbitals[ik, isp]):
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proj_mat[ik,isp,icsh,iclm+addIndex,ib] = proj_mat_all[ik,isp,icsh,ilm,ib]
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addIndex += corr_shell['dim']
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elif self.proj_or_hk == 'hk':
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addIndex = 0
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for ish, corr_shell in enumerate(corr_shells):
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for isp in xrange(n_spin_blocs):
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for ik in xrange(n_k):
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for ion in xrange(len(corr_shell['ion_list'])):
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icsh = shion_to_shell[ish][ion]
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for iclm,ilm in enumerate(xrange(crshorbs_to_globalorbs[ish][0],crshorbs_to_globalorbs[ish][1])):
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proj_mat[ik,isp,icsh,iclm+addIndex,ilm] = 1.0
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addIndex += corr_shell['dim']
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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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# print "%s:"%(it), locals()[it]
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@ -302,7 +340,9 @@ class VaspConverter(ConverterTools):
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# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!
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things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required',
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'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
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'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','proj_mat_all','bz_weights','hopping',
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'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat',
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# 'proj_mat_all',
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'bz_weights','hopping',
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'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
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for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it]
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