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Merge pull request #180 from phibeck/w90

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- Documentation update of the w90 interface
- fix bloch basis version of w90 converter
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Alexander Hampel 2021-09-29 10:00:49 -04:00 committed by GitHub
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93
doc/guide/conv_W90.rst
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@ -1,30 +1,36 @@
.. _convW90:
Wannier90 Converter
===================
Interface with Wannier90
========================
Using this converter it is possible to convert the output of
`wannier90 <http://wannier.org>`_
Maximally Localized Wannier Functions (MLWF) and create a HDF5 archive
suitable for one-shot DMFT calculations with the
:class:`SumkDFT <dft.sumk_dft.SumkDFT>` class.
This interface allows to convert the output of `wannier90 <http://wannier.org>`_
Maximally Localized Wannier Functions (MLWF) and create a HDF5 archive suitable for DMFT calculations with the
:class:`SumkDFT <dft.sumk_dft.SumkDFT>` class. The tasks are parallelized with MPI.
The user must supply two files in order to run the Wannier90 Converter:
The converter can be run in two different modes, which are specified with the keyword ``bloch_basis`` in the call::
from triqs_dft_tools.converters import Wannier90Converter
Converter = Wannier90Converter(seedname='seedname', bloch_basis=False, rot_mat_type='hloc_diag', add_lambda=None)
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`.
Orbital mode
---------------
In the default mode (``bloch_basis = False``), the Converter writes the Hamiltonian in orbital basis, in which case
the projector functions are trivial identity matrices. The user must supply two files:
#. The file :file:`seedname_hr.dat`, which contains the DFT Hamiltonian
in the MLWF basis calculated through :program:`wannier90` with ``hr_plot = true``
in the MLWF basis calculated through :program:`wannier90` with ``write_hr = 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 triqs_dft_tools.converters import Wannier90Converter
Converter = Wannier90Converter(seedname='seedname')
Converter.convert_dft_input()
The converter input :file:`seedname.inp` is a simple text file with
@ -84,15 +90,57 @@ In our `Pnma`-LaVO\ :sub:`3` example, for instance, we could use::
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 last line of :file:`seedname.inp` is the DFT Fermi energy (in eV), which is subtracted from the onsite terms in the :file:`seedname_hr.dat` file. This is recommended since some functions in DFTTools implicitly assume a Fermi energy of 0 eV.
The last line of :file:`seedname.inp` is the DFT Fermi energy (in eV), which is subtracted from the onsite
terms in the :file:`seedname_hr.dat` file. This is recommended since some functions in DFTTools implicitly
assume a Fermi energy of 0 eV.
In the orbital mode the Converter supports the addition of a local spin-orbit term, if the Wannier Hamiltonian
describes a t\ :sub:`2g` manifold. Currently, the correct interaction term is only implemented if the default
orbital order of :program:`wannier90` is maintained, i.e. it is assumed to be
:math:`d_{xz,\uparrow}, d_{yz,\uparrow}, d_{xy,\uparrow}, d_{xz,\downarrow}, d_{yz,\downarrow}, d_{xy,\downarrow}`.
The coupling strength can be specified as ``add_lambda = [lambda_x, lambda_y, lambda_z]``,
representative of the orbital coupling terms perpendicular to :math:`[x, y, z]` i.e. :math:`[d_{yz}, d_{xz}, d_{xy}]`,
respectively. Note that it is required to have ``SO=0`` and ``SP=1``.
Band mode
----------------
If ``bloch_basis = True``, the Converter writes the Hamiltonian in the Kohn-Sham basis that was used to construct
the Wannier functions. The projector functions are then given by the transformation from Kohn-Sham to orbital basis.
Note that to do so :program:`wannier90` must be run with ``write_u_matrices = true``. Additionally to the files
described above, the Converter will require the following files:
#. :file:`seedname_u.mat` (and :file:`seedname_u_dis.mat` if disentanglement was used to construct the Wannier functions.) is read to construct the projector functions.
#. :file:`seedname.eig` is read to get the Kohn-Sham band eigenvalues
#. :file:`seedname.nnkp` is read to obtain the band indices of the orbitals selected for the Wannier Hamiltonian
#. :file:`seedname.wout` is read to get the outer energy window to ensure the correct mapping of the disentanglement
Note that in case of disentanglement the user must set the outer energy window (``dis_win_min`` and ``dis_win_max``) explicitly in :program:`wannier90` with an energy
separation of at least :math:`10^{-4}` to the band energies. This means in particular that one should not use the default energy window to avoid subtle bugs.
Additionally, to keep the dimension of the lattice Green's function reasonable, it is recommendable to use the exclude_bands tag for bands completely outside of the energy window.
The Converter currently works with Quantum Espresso and VASP. Additional files are required for each case to obtain
the Fermi weights:
#. :file:`seedname.nscf.out` for Quantum Espresso (the NSCF run must contain the flag ``verbosity = 'high'``)
#. :file:`OUTCAR` and :file:`LOCPROJ` for VASP
Note that in the band mode the user input of the :math:`k`-mesh and the Fermi energy in :file:`seedname.inp` are ignored, since both quantities
are automatically read from the :program:`wannier90` and DFT output. However, the :math:`k`-mesh parameter still has to be specified to comply with the file format.
Rotation matrix
------------------
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
If ``rot_mat_type='hloc_diag'``, 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 ``rot_mat_type='wannier'``, the matrix for the first correlated shell per impurity will be identity, defining the reference frame,
while the rotation matrices of all other equivalent shells contain the correct mapping into this reference frame.
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.
@ -100,20 +148,17 @@ 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 converter will print a warning message and turns off the use of rotation matrices,
which leads to an incorrect mapping between equivalent correlated shells).
Current limitations
----------------------------------------------
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 <dft.sumk_dft_tools.SumkDFTTools>`
were not tested with this converter.
* ``proj_mat_all`` are not used, so there are no projectors onto the
uncorrelated orbitals for now.

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python/triqs_dft_tools/converters/wannier90.py
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@ -41,6 +41,8 @@
# this might fail in presence of degenerate eigenvalues (now just prints warning)
# - 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
# - in case of disentanglement, the outer window being close to Kohn-Sham energies
# can cause a problem in creating the udis_mat in read_wannier90data
###
@ -456,8 +458,16 @@ class Wannier90Converter(ConverterTools):
# corresponds to W90 result
wannier_ham = self.fourier_ham(hamr_full[isp])
for ik in range(self.n_k):
proj_mat_flattened = proj_mat[ik, isp].reshape(self.nwfs, numpy.max(n_orbitals))
proj_mat_flattened = numpy.zeros((numpy.max(n_orbitals), numpy.max(n_orbitals)), dtype=complex)
iorb = 0
for icrsh in range(n_corr_shells):
dim = corr_shells[icrsh]['dim']
proj_mat_flattened[iorb:iorb+dim,:] = proj_mat[ik, isp][icrsh,0:dim,:].reshape(dim, numpy.max(n_orbitals))
iorb += dim
downfolded_ham = proj_mat_flattened.dot(hamk[ik].dot(proj_mat_flattened.conj().T))
if dim_corr_shells < numpy.max(n_orbitals):
downfolded_ham = downfolded_ham[:dim_corr_shells,:dim_corr_shells]
wannier_ham[ik] = wannier_ham[ik][:dim_corr_shells,:dim_corr_shells]
if not numpy.allclose(downfolded_ham, wannier_ham[ik], atol=1e-4, rtol=0):
mpi.report('WARNING: mismatch between downfolded Hamiltonian and '