diff --git a/doc/guide/conversion.rst b/doc/guide/conversion.rst index 359efafc..dc732294 100644 --- a/doc/guide/conversion.rst +++ b/doc/guide/conversion.rst @@ -226,6 +226,116 @@ with the For more options of this converter, have a look at the :ref:`refconverters` section of the reference manual. + + +Wannier90 Converter +------------------- + +Using this converter it is possible to convert the output of +:program:`Wannier90` (http://wannier.org) calculations of +Maximally Localized Wannier Functions (MLWF) and create a HDF5 archive +suitable for one-shot DMFT calculations with the +:class:`SumkDFT ` class. + +The user must supply two files in order to run the Wannier90 Converter: + +#. The file :file:`seedname_hr.dat`, which contains the DFT Hamiltonian + in the MLWF basis calculated through :program:`wannier90` with ``hr_plot = true`` + (please refer to the :program:`wannier90` documentation). +#. A file named :file:`seedname.inp`, which contains the required + information about the :math:`\mathbf{k}`-point mesh, the electron density, + the correlated shell structure, ... (see below). + +Here and in the following, the keyword ``seedname`` should always be intended +as a placeholder for the actual prefix chosen by the user when creating the +input for :program:`wannier90`. +Once these two files are available, one can use the converter as follows:: + + from pytriqs.applications.dft.converters import Wannier90Converter + Converter = Wannier90Converter(seedname='seedname') + Converter.convert_dft_input() + +The converter input :file:`seedname.inp` is a simple text file with +the following format: + +.. literalinclude:: images_scripts/LaVO3_w90.inp + +The example shows the input for the perovskite crystal of LaVO\ :sub:`3` +in the room-temperature `Pnma` symmetry. The unit cell contains four +symmetry-equivalent correlated sites (the V atoms) and the total number +of electrons per unit cell is 8 (see second line). +The first line specifies how to generate the :math:`\mathbf{k}`-point +mesh that will be used to obtain :math:`H(\mathbf{k})` +by Fourier transforming :math:`H(\mathbf{R})`. +Currently implemented options are: + +* :math:`\Gamma`-centered uniform grid with dimensions + :math:`n_{k_x} \times n_{k_y} \times n_{k_z}`; + specify ``0`` followed by the three grid dimensions, + like in the example above +* :math:`\Gamma`-centered uniform grid with dimensions + automatically determined by the converter (from the number of + :math:`\mathbf{R}` vectors found in :file:`seedname_hr.dat`); + just specify ``-1`` + +Inside :file:`seedname.inp`, it is crucial to correctly specify the +correlated shell structure, which depends on the contents of the +:program:`wannier90` output :file:`seedname_hr.dat` and on the order +of the MLWFs contained in it. + +The number of MLWFs must be equal to, or greater than the total number +of correlated orbitals (i.e., the sum of all ``dim`` in :file:`seedname.inp`). +If the converter finds fewer MLWFs inside :file:`seedname_hr.dat`, then it +stops with an error; if it finds more MLWFs, then it assumes that the +additional MLWFs correspond to uncorrelated orbitals (e.g., the O-\ `2p` shells). +When reading the hoppings :math:`\langle w_i | H(\mathbf{R}) | w_j \rangle` +(where :math:`w_i` is the :math:`i`-th MLWF), the converter also assumes that +the first indices correspond to the correlated shells (in our example, +the V-t\ :sub:`2g` shells). Therefore, the MLWFs corresponding to the +uncorrelated shells (if present) must be listed **after** those of the +correlated shells. +With the :program:`wannier90` code, this can be achieved this by listing the +projections for the uncorrelated shells after those for the correlated shells. +In our `Pnma`-LaVO\ :sub:`3` example, for instance, we could use:: + + Begin Projections + V:l=2,mr=2,3,5:z=0,0,1:x=-1,1,0 + O:l=1:mr=1,2,3:z=0,0,1:x=-1,1,0 + End Projections + +where the ``x=-1,1,0`` option indicates that the V--O bonds in the octahedra are +rotated by (approximatively) 45 degrees with respect to the axes of the `Pbnm` cell. + +The converter will analyse the matrix elements of the local hamiltonian +to find the symmetry matrices `rot_mat` needed for the global-to-local +transformation of the basis set for correlated orbitals +(see section :ref:`hdfstructure`). +The matrices are obtained by finding the unitary transformations that diagonalize +:math:`\langle w_i | H_I(\mathbf{R}=0,0,0) | w_j \rangle`, where :math:`I` runs +over the correlated shells and `i,j` belong to the same shell (more details elsewhere...). +If two correlated shells are defined as equivalent in :file:`seedname.inp`, +then the corresponding eigenvalues have to match within a threshold of 10\ :sup:`-5`, +otherwise the converter will produce an error/warning. +If this happens, please carefully check your data in :file:`seedname_hr.dat`. +This method might fail in non-trivial cases (i.e., more than one correlated +shell is present) when there are some degenerate eigenvalues: +so far tests have not shown any issue, but one must be careful in those cases +(the converter will print a warning message). + +The current implementation of the Wannier90 Converter has some limitations: + +* Since :program:`wannier90` does not make use of symmetries (symmetry-reduction + of the :math:`\mathbf{k}`-point grid is not possible), the converter always + sets ``symm_op=0`` (see the :ref:`hdfstructure` section). +* No charge self-consistency possible at the moment. +* Calculations with spin-orbit (``SO=1``) are not supported. +* The spin-polarized case (``SP=1``) is not yet tested. +* The post-processing routines in the module + :class:`SumkDFTTools ` + were not tested with this converter. +* ``proj_mat_all`` are not used, so there are no projectors onto the + uncorrelated orbitals for now. + MPI issues ---------- diff --git a/doc/guide/images_scripts/LaVO3_w90.inp b/doc/guide/images_scripts/LaVO3_w90.inp new file mode 100644 index 00000000..11ed8336 --- /dev/null +++ b/doc/guide/images_scripts/LaVO3_w90.inp @@ -0,0 +1,7 @@ + 0 6 4 6 +8.0 + 4 + 0 0 2 3 0 0 + 1 0 2 3 0 0 + 2 0 2 3 0 0 + 3 0 2 3 0 0 diff --git a/doc/reference/converters.rst b/doc/reference/converters.rst index 2d8e5fd8..8cf047d2 100644 --- a/doc/reference/converters.rst +++ b/doc/reference/converters.rst @@ -5,19 +5,25 @@ Converters Wien2k Converter ---------------- -.. autoclass:: converters.wien2k_converter.Wien2kConverter +.. autoclass:: dft.converters.wien2k_converter.Wien2kConverter :members: :special-members: :show-inheritance: H(k) Converter -------------- -.. autoclass:: converters.hk_converter.HkConverter +.. autoclass:: dft.converters.hk_converter.HkConverter + :members: + :special-members: + +Wannier90 Converter +-------------- +.. autoclass:: dft.converters.wannier90_converter.Wannier90Converter :members: :special-members: Converter Tools --------------- -.. autoclass:: converters.converter_tools.ConverterTools +.. autoclass:: dft.converters.converter_tools.ConverterTools :members: :special-members: diff --git a/python/converters/__init__.py b/python/converters/__init__.py index 8553e770..dcbb6e08 100644 --- a/python/converters/__init__.py +++ b/python/converters/__init__.py @@ -22,7 +22,8 @@ from wien2k_converter import Wien2kConverter from hk_converter import HkConverter +from wannier90_converter import Wannier90Converter -__all__ =['Wien2kConverter','HkConverter'] +__all__ =['Wien2kConverter','HkConverter','Wannier90Converter'] diff --git a/python/converters/wannier90_converter.py b/python/converters/wannier90_converter.py new file mode 100644 index 00000000..f204bc4c --- /dev/null +++ b/python/converters/wannier90_converter.py @@ -0,0 +1,556 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +### +# Wannier90 to HDF5 converter for the SumkDFT class of dfttools/TRIQS; +# +# written by Gabriele Sclauzero (Materials Theory, ETH Zurich), Dec 2015 -- Jan 2016, +# under the supervision of Claude Ederer (Materials Theory). +# Partially based on previous work by K. Dymkovski and the DFT_tools/TRIQS team. +# +# Limitations of the current implementation: +# - the case with SO=1 is not considered at the moment +# - the T rotation matrices are not used in this implementation +# - projectors for uncorrelated shells (proj_mat_all) cannot be set +# +# Things to be improved/checked: +# - the case with SP=1 might work, but was never tested (do we need to define +# rot_mat_time_inv also if symm_op = 0?) +# - the calculation of rot_mat in find_rot_mat() relies on the eigenvalues of H(0); +# this might fail in presence of degenerate eigenvalues (now just prints warning) +# - the FFT is always done in serial mode (because all converters run serially); +# this can become very slow with a large number of R-vectors/k-points +# - make the code more MPI safe (error handling): if we run with more than one process +# and an error occurs on the masternode, the calculation does not abort +### + + +from types import * +import numpy +import math +from pytriqs.archive import * +from converter_tools import * +import os.path + +class Wannier90Converter(ConverterTools): + """ + Conversion from Wannier90 output to an hdf5 file that can be used as input for the SumkDFT class. + """ + + def __init__(self, seedname, hdf_filename = None, dft_subgrp = 'dft_input', + symmcorr_subgrp = 'dft_symmcorr_input', repacking = False): + """ + Initialise the class. + + Parameters + ---------- + seedname : string + Base name of Wannier90 files + hdf_filename : string, optional + Name of hdf5 archive to be created + dft_subgrp : string, optional + Name of subgroup storing necessary DFT data + symmcorr_subgrp : string, optional + Name of subgroup storing correlated-shell symmetry data + repacking : boolean, optional + Does the hdf5 archive need to be repacked to save space? + + """ + + self._name = "Wannier90Converter" + assert type(seedname)==StringType, self._name + ": Please provide the DFT files' base name as a string." + if hdf_filename is None: hdf_filename = seedname+'.h5' + self.hdf_file = hdf_filename + # if the w90 output is seedname_hr.dat, the input file for the converter must be called seedname.inp + self.inp_file = seedname+'.inp' + self.w90_seed = seedname + self.dft_subgrp = dft_subgrp + self.symmcorr_subgrp = symmcorr_subgrp + self.fortran_to_replace = {'D':'E'} + # threshold below which matrix elements from wannier90 should be considered equal + self._w90zero = 2.e-6 + + # Checks if h5 file is there and repacks it if wanted: + if (os.path.exists(self.hdf_file) and repacking): + ConverterTools.repack(self) + + + def convert_dft_input(self): + """ + Reads the appropriate files and stores the data for the + + - dft_subgrp + - symmcorr_subgrp + + in the hdf5 archive. + + """ + + # Read and write only on the master node + if not (mpi.is_master_node()): return + mpi.report("Reading input from %s..."%self.inp_file) + + # R is a generator : each R.Next() will return the next number in the file + R = ConverterTools.read_fortran_file(self,self.inp_file,self.fortran_to_replace) + shell_entries = ['atom', 'sort', 'l', 'dim'] + corr_shell_entries = ['atom', 'sort', 'l', 'dim', 'SO', 'irep'] + # First, let's read the input file with the parameters needed for the conversion + try: + kmesh_mode = int(R.next()) # read k-point mesh generation option + if kmesh_mode >= 0: + # read k-point mesh size from input + nki = [int(R.next()) for idir in range(3)] + else: + # some default grid, if everything else fails... + nki = [8, 8, 8] + density_required = float(R.next()) # read the total number of electrons per cell + # we do not read shells, because we have no additional shells beyond correlated ones, + # and the data will be copied from corr_shells into shells (see below) + n_corr_shells = int(R.next()) # number of corr. shells (e.g. Fe d, Ce f) in the unit cell, + # now read the information about the correlated shells (atom, sort, l, dim, SO flag, irep): + corr_shells = [ {name: int(val) for name, val in zip(corr_shell_entries, R)} for icrsh in range(n_corr_shells) ] + except StopIteration: # a more explicit error if the file is corrupted. + mpi.report(self._name + ": reading input file %s failed!"%self.inp_file) + # close the input file + R.close() + + # Set or derive some quantities + symm_op = 0 # Wannier90 does not use symmetries to reduce the k-points + # the following might change in future versions + ### copy corr_shells into shells (see above) + n_shells = n_corr_shells + shells = [] + for ish in range(n_shells): + shells.append({key: corr_shells[ish].get(key,None) for key in shell_entries}) + ### + SP = 0 # NO spin-polarised calculations for now + SO = 0 # NO spin-orbit calculation for now + charge_below = 0 # total charge below energy window NOT used for now + energy_unit = 1.0 # should be understood as eV units + ### + # this is more general + n_spin = SP + 1 - SO + dim_corr_shells = sum([sh['dim'] for sh in corr_shells]) + mpi.report("Total number of WFs expected in the correlated shells: %d"%dim_corr_shells) + + # determine the number of inequivalent correlated shells and maps, needed for further processing + n_inequiv_shells, corr_to_inequiv, inequiv_to_corr = ConverterTools.det_shell_equivalence(self,corr_shells) + mpi.report("Number of inequivalent shells: %d"%n_inequiv_shells) + mpi.report("Shell representatives: " + format(inequiv_to_corr)) + shells_map = [inequiv_to_corr[corr_to_inequiv[ish]] for ish in range(n_corr_shells)] + mpi.report("Mapping: " + format(shells_map)) + + # build the k-point mesh, if its size was given on input (kmesh_mode >= 0), + # otherwise it is built according to the data in the hr file (see below) + if kmesh_mode >= 0: + n_k, k_mesh, bz_weights = self.kmesh_build(nki,kmesh_mode) + self.n_k = n_k + self.k_mesh = k_mesh + + # not used in this version: reset to dummy values? + n_reps = [1 for i in range(n_inequiv_shells)] + dim_reps = [0 for i in range(n_inequiv_shells)] + T = [] + for ish in range(n_inequiv_shells): + ll = 2*corr_shells[inequiv_to_corr[ish]]['l']+1 + lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1) + T.append(numpy.zeros([lmax,lmax],numpy.complex_)) + + + spin_w90name = ['_up', '_down'] + hamr_full = [] + + # TODO: generalise to SP=1 (only partially done) + rot_mat_time_inv = [0 for i in range(n_corr_shells)] + + + # Second, let's read the file containing the Hamiltonian in WF basis produced by Wannier90 + for isp in range(n_spin): + ### begin loop on isp + + # build filename according to wannier90 conventions + if SP == 1: + mpi.report("Reading information for spin component n. %d"%isp) + hr_file = self.w90_seed + spin_w90name[isp] + '_hr.dat' + else: + hr_file = self.w90_seed + '_hr.dat' + # now grab the data from the H(R) file + mpi.report("The Hamiltonian in MLWF basis is extracted from %s ..."%hr_file) + nr, rvec, rdeg, nw, hamr = self.read_wannier90hr(hr_file) + # number of R vectors, their indices, their degeneracy, number of WFs, H(R) + mpi.report("... done: %d R vectors, %d WFs found"%(nr, nw)) + + if isp == 0: + # set or check some quantities that must be the same for both spins + self.nrpt = nr + + # k-point grid: (if not defined before) + if kmesh_mode == -1: + # the size of the k-point mesh is determined from the largest R vector + nki = [2*rvec[:,idir].max()+1 for idir in range(3)] + # it will be the same as in the win only when nki is odd, because of the + # wannier90 convention: if we have nki k-points along the i-th direction, + # then we should get 2*(nki/2)+nki%2 R points along that direction + n_k, k_mesh, bz_weights = self.kmesh_build(nki) + self.n_k = n_k + self.k_mesh = k_mesh + + # set the R vectors and their degeneracy + self.rvec = rvec + self.rdeg = rdeg + + self.nwfs = nw + # check that the total number of WFs makes sense + if self.nwfs < dim_corr_shells: + mpi.report("ERROR: number of WFs in the file smaller than number of correlated orbitals!") + elif self.nwfs > dim_corr_shells: + # NOTE: correlated shells must appear before uncorrelated ones inside the file + mpi.report("Number of WFs larger than correlated orbitals:\n" + + "WFs from %d to %d treated as uncorrelated"%(dim_corr_shells+1,self.nwfs)) + else: + mpi.report("Number of WFs equal to number of correlated orbitals") + + # we assume spin up and spin down always have same total number of WFs + n_orbitals = numpy.ones([self.n_k,n_spin],numpy.int)*self.nwfs + + else: + # consistency check between the _up and _down file contents + if nr != self.nrpt: mpi.report("Different number of R vectors for spin-up/spin-down!") + if nw != self.nwfs: mpi.report("Different number of WFs for spin-up/spin-down!") + + hamr_full.append(hamr) + ##FIXME: when do we actually need deepcopy()? + #hamr_full.append(deepcopy(hamr)) + + for ir in range(nr): + # checks if the Hamiltonian is real (it should, if wannierisation worked fine) + if numpy.abs((hamr[ir].imag.max()).max()) > self._w90zero: + mpi.report("H(R) has large complex components at R %d"%ir) + # copy the R=0 block corresponding to the correlated shells + # into another variable (needed later for finding rot_mat) + if rvec[ir,0] == 0 and rvec[ir,1] == 0 and rvec[ir,2] == 0: + ham_corr0 = hamr[ir][0:dim_corr_shells,0:dim_corr_shells] + + # checks if ham0 is Hermitian + if not numpy.allclose(ham_corr0.transpose().conjugate(), ham_corr0, atol=self._w90zero, rtol=1.e-9): + raise ValueError("H(R=0) matrix is not Hermitian!") + + # find rot_mat symmetries by diagonalising the on-site Hamiltonian of the first spin + if isp == 0: + use_rotations, rot_mat = self.find_rot_mat(n_corr_shells, corr_shells, shells_map, ham_corr0) + else: + # consistency check + use_rotations_, rot_mat_ = self.find_rot_mat(n_corr_shells, corr_shells, shells_map, ham_corr0) + if (use_rotations and not use_rotations_): + mpi.report("Rotations cannot be used for spin component n. %d"%isp) + for icrsh in range(n_corr_shells): + if not numpy.allclose(rot_mat_[icrsh], rot_mat[icrsh], atol=self._w90zero, rtol=1.e-15): + mpi.report("Rotations for spin component n. %d do not match!"%isp) + ### end loop on isp + + + mpi.report("The k-point grid has dimensions: %d, %d, %d"%tuple(nki)) + # if calculations are spin-polarized, then renormalize k-point weights + if SP == 1: bz_weights = 0.5 * bz_weights + + # Third, compute the hoppings in reciprocal space + hopping = numpy.zeros([self.n_k,n_spin,numpy.max(n_orbitals),numpy.max(n_orbitals)],numpy.complex_) + for isp in range(n_spin): + # make Fourier transform H(R) -> H(k) : it can be done one spin at a time + hamk = self.fourierham(self.nwfs, hamr_full[isp]) + # copy the H(k) in the right place of hoppings... is there a better way to do this?? + for ik in range(self.n_k): + #hopping[ik,isp,:,:] = deepcopy(hamk[ik][:,:])*energy_unit + hopping[ik,isp,:,:] = hamk[ik][:,:]*energy_unit + + # Then, initialise the projectors + k_dep_projection = 0 # we always have the same number of WFs at each k-point + proj_mat = numpy.zeros([self.n_k,n_spin,n_corr_shells,max([crsh['dim'] for crsh in corr_shells]),numpy.max(n_orbitals)],numpy.complex_) + iorb = 0 + # Projectors simply consist in identity matrix blocks selecting those MLWFs that + # correspond to the specific correlated shell indexed by icrsh. + # NOTE: we assume that the correlated orbitals appear at the beginning of the H(R) + # file and that the ordering of MLWFs matches the corr_shell info from the input. + for icrsh in range(n_corr_shells): + norb = corr_shells[icrsh]['dim'] + proj_mat[:,:,icrsh,0:norb,iorb:iorb+norb] = numpy.identity(norb,numpy.complex_) + iorb += norb + + # Finally, save all required data into the HDF archive: + ar = HDFArchive(self.hdf_file,'a') + if not (self.dft_subgrp in ar): ar.create_group(self.dft_subgrp) + # The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten! + things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required', + 'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat', + 'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping', + 'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr'] + for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it] + del ar + + + + def read_wannier90hr(self, hr_filename="wannier_hr.dat"): + """ + Method for reading the seedname_hr.dat file produced by Wannier90 (http://wannier.org) + + Parameters + ---------- + hr_filename : string + full name of the H(R) file produced by Wannier90 (usually seedname_hr.dat) + + Returns + ------- + nrpt : integer + number of R vectors found in the file + rvec_idx : numpy.array of integers + Miller indices of the R vectors + rvec_deg : numpy.array of floats + weight of the R vectors + num_wf : integer + number of Wannier functions found + h_of_r : list of numpy.array + = Hamilonian matrix elements in the Wannier basis + + """ + + # Read only from the master node + if not (mpi.is_master_node()): return + + try: + with open(hr_filename, "r") as hr_filedesc: + hr_data = hr_filedesc.readlines() + hr_filedesc.close() + except IOError: + mpi.report("The file %s could not be read!"%hr_filename) + + mpi.report("Reading %s..."%hr_filename + hr_data[0]) + + try: + num_wf = int(hr_data[1]) # reads number of Wannier functions per spin + nrpt = int(hr_data[2]) + except ValueError: + mpi.report("Could not read number of WFs or R vectors") + + # allocate arrays to save the R vector indexes and degeneracies and the Hamiltonian + rvec_idx = numpy.zeros((nrpt, 3), dtype=int) + rvec_deg = numpy.zeros(nrpt, dtype=int) + h_of_r = [numpy.zeros((num_wf, num_wf), dtype=numpy.complex_) for n in range(nrpt)] + + # variable currpos points to the current line in the file + currpos = 2 + try: + ir = 0 + # read the degeneracy of the R vectors (needed for the Fourier transform) + while ir < nrpt: + currpos += 1 + for x in hr_data[currpos].split(): + if ir >= nrpt: + raise IndexError("wrong number of R vectors??") + rvec_deg[ir] = int(x) + ir += 1 + # for each direct lattice vector R + for ir in range(nrpt): + # read the block of the Hamiltonian H(R) + for jj in range(num_wf): + for ii in range(num_wf): + # advance one line, split the line into tokens + currpos += 1 + cline = hr_data[currpos].split() + # check if the orbital indexes in the file make sense + if int(cline[3]) != ii+1 or int(cline[4]) != jj+1: + mpi.report("Inconsistent indices at %s%s of R n. %s"%(ii,jj,ir)) + rcurr = numpy.array([int(cline[0]), int(cline[1]), int(cline[2])]) + if ii == 0 and jj == 0: + rvec_idx[ir] = rcurr + rprec = rcurr + else: + # check if the vector indices are consistent + if not numpy.array_equal(rcurr, rprec): + mpi.report("Inconsistent indices for R vector n. %s"%ir) + + # fill h_of_r with the matrix elements of the Hamiltonian + h_of_r[ir][ii, jj] = complex(float(cline[5]), float(cline[6])) + + except ValueError: + mpi.report("Wrong data or structure in file %s"%hr_filename) + + # return the data into variables + return nrpt, rvec_idx, rvec_deg, num_wf, h_of_r + + + + def find_rot_mat(self, n_sh, sh_lst, sh_map, ham0): + """ + Method for finding the matrices that bring from local to global coordinate systems + (and viceversa), based on the eigenvalues of H(R=0) + + Parameters + ---------- + n_sh : integer + number of shells + sh_lst : list of shells-type dictionaries + contains the shells (could be correlated or not) + sh_map : list of integers + mapping between shells + ham0 : numpy.array of floats + local Hamiltonian matrix elements + + Returns + ------- + istatus : integer + if 0, something failed in the construction of the matrices + rot_mat : list of numpy.array + rotation matrix for each of the shell + + """ + + # initialize the rotation matrices to identities + rot_mat = [numpy.identity(sh_lst[ish]['dim'], dtype=complex) for ish in range(n_sh)] + istatus = 0 + + hs = ham0.shape + if hs[0] != hs[1] or hs[0] != sum([sh['dim'] for sh in sh_lst]): + mpi.report("find_rot_mat: wrong block structure of input Hamiltonian!") + istatus = 0 + # this error will lead into troubles later... early return + return istatus, rot_mat + + # TODO: better handling of degenerate eigenvalue case + eigval_lst = [] + eigvec_lst = [] + iwf = 0 + # loop over shells + for ish in range(n_sh): + # nw = number of orbitals in this shell + nw = sh_lst[ish]["dim"] + # diagonalize the sub-block of H(0) corresponding to this shell + eigval, eigvec = numpy.linalg.eigh(ham0[iwf:iwf+nw, iwf:iwf+nw]) + # find the indices sorting the eigenvalues in ascending order + eigsrt = eigval[0:nw].argsort() + # order eigenvalues and eigenvectors and save in a list + eigval_lst.append(eigval[eigsrt]) + eigvec_lst.append(eigvec[eigsrt]) + iwf += nw + # TODO: better handling of degenerate eigenvalue case + if sh_map[ish] != ish: # issue warning only when there are equivalent shells + for i in range(nw): + for j in range(i+1,nw): + if ( abs(eigval[j] - eigval[i]) < self._w90zero ): + mpi.report("WARNING: degenerate eigenvalue of H(0) detected for shell %d: "%(ish) + + "global-to-local transformation might not work!") + + for ish in range(n_sh): + try: + # build rotation matrices by combining the unitary transformations that diagonalize H(0) + rot_mat[ish] = numpy.dot(eigvec_lst[ish],eigvec_lst[sh_map[ish]].conjugate().transpose()) + except ValueError: + mpi.report("Global-to-local rotation matrices cannot be constructed!") + + istatus = 1 + # check that eigenvalues are the same (within accuracy) for equivalent shells + if not numpy.allclose(eigval_lst[ish], eigval_lst[sh_map[ish]], atol=self._w90zero, rtol=1.e-15): + mpi.report("ERROR: eigenvalue mismatch between equivalent shells! %d"%ish) + eigval_diff = eigval_lst[ish] - eigval_lst[sh_map[ish]] + mpi.report("Eigenvalue difference: " + format(eigval_diff)) + istatus = 0 + + #TODO: add additional consistency check on rot_mat matrices? + + return istatus, rot_mat + + + + def kmesh_build(self, msize=None, mmode=0): + """ + Method for the generation of the k-point mesh. + Right now it only supports the option for generating a full grid containing k=0,0,0. + + Parameters + ---------- + msize : list of 3 integers + the dimensions of the mesh + mmode : integer + mesh generation mode (right now, only full grid available) + + Returns + ------- + nkpt : integer + total number of k-points in the mesh + k_mesh : numpy.array[nkpt,3] of floats + the coordinates of all k-points + wk : numpy.array[nkpt] of floats + the weight of each k-point + + """ + + if mmode == 0: + # a regular mesh including Gamma point + nkpt = msize[0] * msize[1] * msize[2] # total number of k-points + kmesh = numpy.zeros((nkpt, 3), dtype=float) + ii = 0 + for ix in range(msize[0]): + for iy in range(msize[1]): + for iz in range(msize[2]): + kmesh[ii,:] = [float(ix)/msize[0], float(iy)/msize[1], float(iz)/msize[2]] + ii += 1 + # weight is equal for all k-points because wannier90 uses uniform grid on whole BZ + # (normalization is always 1 and takes into account spin degeneracy) + wk = numpy.ones([nkpt], dtype=float) / float(nkpt) + else: + raise ValueError("Mesh generation mode not supported: %s"%mmode) + + return nkpt, kmesh, wk + + + + def fourierham(self, norb, h_of_r): + """ + Method for obtaining H(k) from H(R) via Fourier transform + The R vectors and k-point mesh are read from global module variables + + Parameters + ---------- + norb : integer + number of orbitals + h_of_r : list of numpy.array[norb,norb] + Hamiltonian H(R) in Wannier basis + + Returns + ------- + h_of_k : list of numpy.array[norb,norb] + transformed Hamiltonian H(k) in Wannier basis + + """ + + imag = 1j + twopi = 2 * numpy.pi + + h_of_k = [numpy.zeros((norb, norb), dtype=numpy.complex_) for ik in range(self.n_k)] + for ik in range(self.n_k): + ridx = numpy.array(range(self.nrpt)) + for ir in ridx: + rdotk = twopi * numpy.dot(self.k_mesh[ik], self.rvec[ir]) + factor = (math.cos(rdotk) + imag * math.sin(rdotk)) / float(self.rdeg[ir]) + h_of_k[ik][:, :] += factor * h_of_r[ir][:,:] + + return h_of_k + diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index b488f1af..697eaf6d 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -5,10 +5,11 @@ find_package(TriqsTest) FILE(GLOB all_h5_files RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.h5) file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/${all_h5_files} DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) # Copy other files -FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk LaVO3-Pnma_hr.dat LaVO3-Pnma.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) triqs_add_python_test(wien2k_convert) triqs_add_python_test(hk_convert) +triqs_add_python_test(w90_convert) triqs_add_python_test(sumkdft_basic) triqs_add_python_test(srvo3_Gloc) triqs_add_python_test(srvo3_transp) diff --git a/test/LaVO3-Pnma.inp b/test/LaVO3-Pnma.inp new file mode 100644 index 00000000..f97a2540 --- /dev/null +++ b/test/LaVO3-Pnma.inp @@ -0,0 +1,7 @@ + 0 3 2 3 + 8.0 + 4 + 0 0 2 3 0 0 + 1 0 2 3 0 0 + 2 0 2 3 0 0 + 3 0 2 3 0 0 diff --git a/test/LaVO3-Pnma_hr.dat b/test/LaVO3-Pnma_hr.dat new file mode 100644 index 00000000..4b08fc3d --- /dev/null +++ b/test/LaVO3-Pnma_hr.dat @@ -0,0 +1,3893 @@ + written on 23Nov2015 at 18:54:56 + 12 + 27 + 2 2 2 1 1 1 2 2 2 2 2 2 1 1 1 + 2 2 2 2 2 2 1 1 1 2 2 2 + -1 -1 -1 1 1 -0.004024 -0.000000 + -1 -1 -1 2 1 -0.005064 0.000000 + -1 -1 -1 3 1 -0.001761 0.000000 + -1 -1 -1 4 1 -0.000117 0.000000 + -1 -1 -1 5 1 0.001789 0.000000 + -1 -1 -1 6 1 0.001063 0.000000 + -1 -1 -1 7 1 0.000182 0.000000 + -1 -1 -1 8 1 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-0.000117 -0.000000 + 1 1 1 9 11 -0.001063 0.000000 + 1 1 1 10 11 0.003360 -0.000000 + 1 1 1 11 11 -0.006576 -0.000000 + 1 1 1 12 11 -0.000661 -0.000000 + 1 1 1 1 12 0.001055 0.000000 + 1 1 1 2 12 0.000790 -0.000000 + 1 1 1 3 12 0.001687 0.000000 + 1 1 1 4 12 -0.002825 -0.000000 + 1 1 1 5 12 -0.002035 0.000000 + 1 1 1 6 12 0.003373 0.000000 + 1 1 1 7 12 -0.001063 0.000000 + 1 1 1 8 12 0.000794 -0.000000 + 1 1 1 9 12 0.000522 0.000000 + 1 1 1 10 12 -0.002175 0.000000 + 1 1 1 11 12 -0.000661 0.000000 + 1 1 1 12 12 -0.001782 -0.000000 diff --git a/test/w90_convert.py b/test/w90_convert.py new file mode 100644 index 00000000..e5c18ffd --- /dev/null +++ b/test/w90_convert.py @@ -0,0 +1,34 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + + +from pytriqs.applications.dft.converters import * +from pytriqs.archive import * +from pytriqs.utility.h5diff import h5diff +import pytriqs.utility.mpi as mpi + +Converter = Wannier90Converter(seedname='LaVO3-Pnma',hdf_filename='w90_convert.out.h5') + +Converter.convert_dft_input() + +if mpi.is_master_node(): + h5diff("w90_convert.out.h5","w90_convert.ref.h5") diff --git a/test/w90_convert.ref.h5 b/test/w90_convert.ref.h5 new file mode 100644 index 00000000..3829a31c Binary files /dev/null and b/test/w90_convert.ref.h5 differ