mirror of
https://github.com/triqs/dft_tools
synced 2024-06-29 16:34:53 +02:00
Updated reference documentation for PLOVASP classes and functions.
This commit is contained in:
Alexander Hampel
parent
4d50e41135
commit
e26444201a
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@ -25,7 +25,6 @@ creates a h5 archive from the :ref:`PLOVASP<refPLOVASP>` output readable by
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Here, we will present a guide how the interface `can` be used to create input for a DMFT calculation, using SrVO3 as an example. Full examples can be found in the :ref:`tutorial section of DFTTools<tutorials>`.
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Limitations of the interface
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============================
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@ -37,7 +36,6 @@ Limitations of the interface
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(this implies no spin-orbit coupling) and spin-polarized projectors have not
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been tested.
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VASP: generating raw projectors
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===============================
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@ -118,7 +116,6 @@ At the same time, **LOCPROJ** contains the total number of projectors (as well
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as the number of `k`-points, bands, and spin channels) in the first line, which
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can be used to allocate the arrays before parsing.
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Conversion for the DMFT self-consistency cycle
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==============================================
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@ -165,7 +162,7 @@ for user convenience. Several parameters are required
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The Option **TRANSFORM** is optional here, and it is specified to extract
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only the three :math:`t_{2g}` orbitals out of the five `d` orbitals given by
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:math:`l = 2`. A detailed explanation of all input parameters can be found
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further below `PLOVASP guide`_.
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further below `PLOVASP detailed guide`_.
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Next, the converter is executed. This can be done by calling :program:`PLOVASP` directly in the command line with the input file as an argument, e.g.:
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| `plovasp plo.cfg`
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@ -198,7 +195,6 @@ in :class:`SumkDFT <dft.sumk_dft.SumkDFT>`, e.g.::
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However, this should only be done after a careful study of the density matrix and the projected DOS in the localized basis. For the complete process for SrVO3 see the tutorial for the VASP interface `here <../tutorials/svo_vasp/svo_notebook.html>`_.
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PLOVASP detailed guide
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======================
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@ -22,12 +22,42 @@ Wannier90 Converter
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:members:
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:special-members:
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PLOVASP
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----------
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.. _refPLOVASP:
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PLOVASP reference, the classes / functions are sorted the way the converter uses them.
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.. automodule:: triqs_dft_tools.converters.plovasp.converter
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:members: generate_and_output_as_text
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.. automodule:: triqs_dft_tools.converters.plovasp.inpconf
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:members: ConfigParameters
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.. automodule:: triqs_dft_tools.converters.plovasp.vaspio
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:members: VaspData, Plocar, Poscar, Kpoints, Eigenval, Doscar, read_symmcar
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.. automodule:: triqs_dft_tools.converters.plovasp.elstruct
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:members: ElectronicStructure
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.. automodule:: triqs_dft_tools.converters.plovasp.plotools
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:members:
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.. automodule:: triqs_dft_tools.converters.plovasp.proj_shell
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:members:
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.. automodule:: triqs_dft_tools.converters.plovasp.proj_group
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:members:
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VASP Converter
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-------------------
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.. _refVASPconverter:
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.. autoclass:: triqs_dft_tools.converters.vasp_converter.VaspConverter
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:members:
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:special-members:
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Converter Tools
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---------------
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.. autoclass:: triqs_dft_tools.converters.converter_tools.ConverterTools
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@ -1,4 +1,4 @@
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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@ -24,14 +24,16 @@
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#
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################################################################################
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r"""
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vasp.main
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=========
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plovasp.converter
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=================
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Main script of PLOVasp.
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PLOVASP is a tool to transform raw, non-normalized
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projectors generated by VASP into normalized projectors
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corresponding to user-defined projected localized orbitals (PLO).
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Runs routines in proper order to generate and store PLOs.
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Usage: python main.py <conf-file> [<path-to-vasp-calcultaion>]
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Usage: python converter.py <conf-file> [<path-to-vasp-calculation>]
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"""
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import sys
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import vaspio
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@ -85,4 +87,3 @@ def main():
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if __name__ == '__main__':
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main()
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@ -1,4 +1,4 @@
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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@ -24,8 +24,8 @@
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#
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################################################################################
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r"""
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vasp.elstruct
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=============
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plovasp.elstruct
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================
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Internal representation of VASP electronic structure data.
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"""
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@ -51,7 +51,7 @@ class ElectronicStructure:
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- *symmetry* (dict) : paramters of symmetry
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When the object is created a simple consistency check
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of the data coming from different VASP files is performed.
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of the data coming from different VASP files is performed.
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"""
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def __init__(self, vasp_data):
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@ -123,7 +123,7 @@ class ElectronicStructure:
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# Concatenate coordinates grouped by type into one array
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self.structure['qcoords'] = np.vstack(vasp_data.poscar.q_types)
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self.structure['type_of_ion'] = vasp_data.poscar.type_of_ion
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a = []
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for ia in range(3):
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a.append( vasp_data.poscar.a_brav[:,ia])
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@ -133,11 +133,11 @@ class ElectronicStructure:
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b3 = 2.0*np.pi*np.cross(a[0],a[1])/vol
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b = [b1,b2,b3]
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self.kmesh['kpoints_cart'] = 0.0 * self.kmesh['kpoints']
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for ik in range(self.nktot):
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for ii in range(3):
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self.kmesh['kpoints_cart'][ik] += self.kmesh['kpoints'][ik,ii]*b[ii]
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# FIXME: This can be removed if ion coordinates are stored in a continuous array
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## Construct a map to access coordinates by index
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# self.structure['ion_index'] = []
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@ -1,4 +1,4 @@
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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@ -24,8 +24,8 @@
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#
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################################################################################
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r"""
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vasp.inpconfig
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==============
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plovasp.inpconfig
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=================
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Module for parsing and checking an input config-file.
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"""
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@ -195,8 +195,8 @@ class ConfigParameters:
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first_char = par_str[0].lower()
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assert first_char in 'tf', "Logical parameters should be given by either 'True' or 'False'"
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return first_char == 't'
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################################################################################
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#
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# parse_string_int()
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@ -204,7 +204,7 @@ class ConfigParameters:
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################################################################################
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def parse_string_int(self, par_str):
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"""
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int parameters
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int parameters
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"""
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return int(par_str)
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@ -494,12 +494,11 @@ class ConfigParameters:
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################################################################################
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def groups_shells_consistency(self):
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"""
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Ensures consistency between groups and shells.
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In particular:
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- if no groups are explicitly defined and only shell is defined create
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a group automatically
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- check the existance of all shells referenced in the groups
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- check that all shells are referenced in the groups
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Ensures consistency between groups and shells. In particular:
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- if no groups are explicitly defined and only shell is defined create a group automatically
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- check the existance of all shells referenced in the groups
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- check that all shells are referenced in the groups
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"""
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# Special case: no groups is defined
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if self.ngroups == 0:
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@ -660,4 +659,3 @@ if __name__ == '__main__':
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doscar = vaspio.Doscar()
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doscar.from_file(vasp_dir)
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# pars = parse_input(filename)
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@ -1,4 +1,4 @@
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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@ -24,8 +24,8 @@
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#
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################################################################################
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r"""
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vasp.plotools
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=============
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plovasp.plotools
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================
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Set of routines for processing and outputting PLOs.
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@ -33,6 +33,25 @@ r"""
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the consistency of the input data, generation of projected localized
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orbitals (PLOs) out of raw VASP projectors, and outputting data
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required by DFTTools.
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The first step of PLO processing is to select subsets of projectors
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corresponding to PLO groups. Each group contains a set of shells. Each
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projector shell is represented by an object 'ProjectorShell' that contains
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an array of projectors and information on the shell itself (orbital number,
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ions, etc.). 'ProjectorShell's are contained in both a list of shells
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(according to the original list as read from config-file) and in a
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'ProjectorGroup' object, the latter also providing information about the
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energy window.
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Order of operations:
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- transform projectors (all bands) in each shell
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- select transformed shell projectors for a given group within the window
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- orthogonalize if necessary projectors within a group by performing
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the following operations for each k-point:
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* combine all projector shells into a single array
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* orthogonalize the array
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* distribute back the arrays assuming that the order is preserved
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"""
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import itertools as it
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import numpy as np
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@ -82,7 +101,7 @@ def check_data_consistency(pars, el_struct):
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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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@ -124,7 +143,7 @@ def generate_plo(conf_pars, el_struct):
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print " Ion sort : %r"%(pshell.ion_sort)
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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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@ -209,6 +228,7 @@ def generate_plo(conf_pars, el_struct):
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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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@ -260,6 +280,27 @@ def kpoints_output(basename, el_struct):
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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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Control file format
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""""""""""""""""""""""""""""""
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Filename '<namebase>.ctrl'. Contains the data shared between all shells.
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The JSON-header consists of the following elements:
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* *nk*: number of `k`-points
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* *ns*: number of spin channels
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* *nc_flag*: collinear/noncollinear case (False/True)
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* *ng*: number of projector groups
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* Symmetry information (list of symmetry operations)
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* *efermi*: Fermi level (optional)
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* Lattice information
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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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@ -311,31 +352,31 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
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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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| # 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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| # 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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@ -343,9 +384,9 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
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print " Storing PLO-group file '%s'..."%(plo_fname)
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head_dict = {}
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head_dict['nb_max'] = pgroup.nb_max
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if 'bands' in conf_pars.groups[ig]:
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head_dict['bandwindow'] = (pgroup.ib_min, pgroup.ib_max)
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else:
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@ -381,13 +422,13 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
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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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if 'bands' in conf_pars.groups[ig]:
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f.write("# Eigenvalues within the band window: %s, %s\n"%(pgroup.ib_min+1, pgroup.ib_max+1))
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else:
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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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@ -441,17 +482,17 @@ def hk_output(conf_pars, el_struct, pgroups):
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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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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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first the matrix of the real part, then the matrix of the imaginary part,
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and then move on to the next k-point.
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"""
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for ig, pgroup in enumerate(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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@ -459,7 +500,7 @@ def hk_output(conf_pars, el_struct, pgroups):
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for ish in pgroup.ishells:
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shell = pgroup.shells[ish]
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ion_output = [io + 1 for io in shell.ion_list]
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for iion in ion_output:
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@ -469,11 +510,11 @@ def hk_output(conf_pars, el_struct, pgroups):
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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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# 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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@ -1,4 +1,4 @@
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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@ -24,8 +24,8 @@
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#
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################################################################################
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r"""
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vasp.proj_group
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===============
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plovasp.proj_group
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==================
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Storage and manipulation of projector groups.
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"""
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@ -48,10 +48,9 @@ class ProjectorGroup:
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the parameters from the config-file (passed in `pars`).
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Parameters:
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- gr_pars (dict) : group parameters from the config-file
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- shells ([ProjectorShell]) : array of ProjectorShell objects
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- eigvals (numpy.array) : array of KS eigenvalues
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- gr_pars (dict) : group parameters from the config-file
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- shells ([ProjectorShell]) : array of ProjectorShell objects
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- eigvals (numpy.array) : array of KS eigenvalues
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||||
|
||||
"""
|
||||
def __init__(self, gr_pars, shells, eigvals):
|
||||
|
|
@ -74,16 +73,16 @@ class ProjectorGroup:
|
|||
ib_win[:,:,1] = gr_pars['bands'][1]-1
|
||||
ib_min = gr_pars['bands'][0] - 1
|
||||
ib_max = gr_pars['bands'][1] - 1
|
||||
|
||||
|
||||
else:
|
||||
ib_win, ib_min, ib_max = self.select_bands(eigvals)
|
||||
self.ib_win = ib_win
|
||||
self.ib_min = ib_min
|
||||
self.ib_max = ib_max
|
||||
self.nb_max = ib_max - ib_min + 1
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
if self.complement:
|
||||
n_bands = self.ib_win[:,:,1] - self.ib_win[:,:,0]+1
|
||||
n_orbs = sum([x.ndim for x in self.shells])
|
||||
|
|
@ -92,14 +91,14 @@ class ProjectorGroup:
|
|||
self.complement = False
|
||||
print "\nWARNING: The total number of orbitals in this group is "
|
||||
print "equal to the number of bands. Setting COMPLEMENT to FALSE!\n"
|
||||
|
||||
|
||||
|
||||
# Select projectors within the energy window
|
||||
for ish in self.ishells:
|
||||
shell = self.shells[ish]
|
||||
shell.select_projectors(ib_win, ib_min, ib_max)
|
||||
|
||||
|
||||
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
|
@ -177,8 +176,8 @@ class ProjectorGroup:
|
|||
nlm = i2 - i1 + 1
|
||||
shell = self.shells[ish]
|
||||
shell.proj_win[ion, isp, ik, :nlm, :nb] = p_orth[i1:i2, :nb]
|
||||
|
||||
|
||||
|
||||
|
||||
################################################################################
|
||||
#
|
||||
# calc_hk
|
||||
|
|
@ -188,11 +187,11 @@ class ProjectorGroup:
|
|||
"""
|
||||
Calculate H(k) for a group by applying the projectors P
|
||||
to the eigenvalues eps.
|
||||
|
||||
|
||||
H_ij(k) = sum_l P*_il eps_l P_lj
|
||||
|
||||
|
||||
"""
|
||||
|
||||
|
||||
# here we abuse the get_block_matrix_map(), however, it only works
|
||||
# if self.normion is false
|
||||
temp = self.normion
|
||||
|
|
@ -201,15 +200,15 @@ class ProjectorGroup:
|
|||
self.normion = temp
|
||||
|
||||
_, ns, nk, _, _ = self.shells[0].proj_win.shape
|
||||
|
||||
|
||||
self.hk = np.zeros((ns,nk,ndim,ndim), dtype=np.complex128)
|
||||
# Note that 'ns' and 'nk' are the same for all shells
|
||||
for isp in xrange(ns):
|
||||
for ik in xrange(nk):
|
||||
bmin = self.ib_win[ik, isp, 0]
|
||||
bmax = self.ib_win[ik, isp, 1]+1
|
||||
|
||||
nb = bmax - bmin
|
||||
|
||||
nb = bmax - bmin
|
||||
p_mat = np.zeros((ndim, nb), dtype=np.complex128)
|
||||
#print(bmin,bmax,nb)
|
||||
# Combine all projectors of the group to one block projector
|
||||
|
|
@ -221,7 +220,7 @@ class ProjectorGroup:
|
|||
nlm = i2 - i1 + 1
|
||||
shell = self.shells[ish]
|
||||
p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb]
|
||||
|
||||
|
||||
self.hk[isp,ik,:,:] = np.dot(p_mat*eigvals[ik,bmin:bmax,isp],
|
||||
p_mat.transpose().conjugate())
|
||||
|
||||
|
|
@ -234,36 +233,36 @@ class ProjectorGroup:
|
|||
def calc_complement(self,eigvals):
|
||||
"""
|
||||
Calculate the complement for a group of projectors.
|
||||
|
||||
|
||||
This leads to quadtratic projectors P = <l|n> by using a Gram-Schmidt.
|
||||
|
||||
|
||||
The projector on the orthogonal complement of the existing projectors
|
||||
{|l>} is P^u = 1 - sum_l |l><l|
|
||||
|l> is P^u = 1 - sum_l |l><l|
|
||||
We get candidates for complement projectors by applying P^u to a Bloch
|
||||
state |n>: |l*> = P^u |n>. For numerical stability we select that Bloch
|
||||
state which leads to the |l*> with the largest norm (that corresponds to
|
||||
that Bloch state with the smallest overlap with the space spanned by {|l>})
|
||||
We normalize |l*> and add it to {|l>}. We do so untill we have as many
|
||||
|l> states as we have {|n>} states.
|
||||
|
||||
that Bloch state with the smallest overlap with the space spanned by |l>)
|
||||
We normalize |l*> and add it to |l>. We do so untill we have as many
|
||||
|l> states as we have |n> states.
|
||||
|
||||
"""
|
||||
|
||||
print '\nCalculating complement\n'
|
||||
|
||||
|
||||
block_maps, ndim = self.get_block_matrix_map()
|
||||
_, ns, nk, _, _ = self.shells[0].proj_win.shape
|
||||
p_mat = np.zeros((ndim, self.nb_max), dtype=np.complex128)
|
||||
p_full = np.zeros((1,ns,nk,self.nb_max, self.nb_max), dtype=np.complex128)
|
||||
|
||||
p_full = np.zeros((1,ns,nk,self.nb_max, self.nb_max), dtype=np.complex128)
|
||||
|
||||
# Note that 'ns' and 'nk' are the same for all shells
|
||||
|
||||
|
||||
|
||||
|
||||
for isp in xrange(ns):
|
||||
for ik in xrange(nk):
|
||||
bmin = self.ib_win[ik, isp, 0]
|
||||
bmax = self.ib_win[ik, isp, 1]+1
|
||||
|
||||
nb = bmax - bmin
|
||||
|
||||
nb = bmax - bmin
|
||||
# Combine all projectors of the group to one block projector
|
||||
for bl_map in block_maps:
|
||||
p_mat[:, :] = 0.0j # !!! Clean-up from the last k-point and block!
|
||||
|
|
@ -297,11 +296,11 @@ class ProjectorGroup:
|
|||
sh_pars['ib_min'] = bmin
|
||||
sh_pars['ib_max'] = bmax
|
||||
sh_pars['ib_win'] = self.ib_win
|
||||
|
||||
|
||||
self.shells.append(ComplementShell(sh_pars,p_full[:,:,:,ndim:,:],False))
|
||||
self.ishells.append(self.ishells[-1]+1)
|
||||
|
||||
|
||||
|
||||
|
||||
################################################################################
|
||||
#
|
||||
# gen_block_matrix_map
|
||||
|
|
@ -321,13 +320,13 @@ class ProjectorGroup:
|
|||
of projectors to be orthogonalized. Each subset corresponds to a subset of sites
|
||||
and spans all orbital indices. defined by 'bl_map' as
|
||||
|
||||
bl_map = [((i1_start, i1_end), (i1_shell, i1_ion)),
|
||||
((i2_start, i2_end), (i2_shell, i2_ion)),
|
||||
bl_map = [((i1_start, i1_end), (i1_shell, i1_ion)),
|
||||
((i2_start, i2_end), (i2_shell, i2_ion)),
|
||||
...],
|
||||
|
||||
where `iX_start`, `iX_end` is the range of indices of the block matrix
|
||||
(in Python convention `iX_end = iX_last + 1`, with `iX_last` being the last index
|
||||
of the range),
|
||||
of the range),
|
||||
`iX_shell` and `iX_ion` the shell and site indices. The length of the range
|
||||
should be consistent with 'nlm' dimensions of a corresponding shell, i.e.,
|
||||
`iX_end - iX_start = nlm[iX_shell]`.
|
||||
|
|
@ -336,7 +335,7 @@ class ProjectorGroup:
|
|||
1. Orthogonality is ensured on each site (NORMION = True).
|
||||
For each site 'ion' we have the following mapping:
|
||||
|
||||
block_maps = [bl_map[ion] for ion in xrange(shell.nion)
|
||||
block_maps = [bl_map[ion] for ion in xrange(shell.nion)
|
||||
for shell in shells]
|
||||
|
||||
bl_map = [((i1_start, i1_end), (i1_shell, ion)),
|
||||
|
|
@ -438,14 +437,15 @@ class ProjectorGroup:
|
|||
|
||||
Parameters
|
||||
----------
|
||||
|
||||
|
||||
eigvals (numpy.array) : all eigenvalues
|
||||
emin, emax (float) : energy window
|
||||
|
||||
Returns
|
||||
-------
|
||||
|
||||
ib_win, nb_min, nb_max :
|
||||
ib_win, nb_min, nb_max : lowest and highest indices of the selected bands
|
||||
|
||||
"""
|
||||
# Sanity check
|
||||
if self.emin > eigvals.max() or self.emax < eigvals.min():
|
||||
|
|
@ -481,5 +481,3 @@ class ProjectorGroup:
|
|||
ib_max = max(ib_max, ib2)
|
||||
|
||||
return ib_win, ib_min, ib_max
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
|
||||
|
||||
################################################################################
|
||||
#
|
||||
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
||||
|
|
@ -24,8 +24,8 @@
|
|||
#
|
||||
################################################################################
|
||||
r"""
|
||||
vasp.proj_shell
|
||||
===============
|
||||
plovasp.proj_shell
|
||||
==================
|
||||
|
||||
Storage and manipulation on projector shells.
|
||||
"""
|
||||
|
|
@ -74,7 +74,7 @@ class ProjectorShell:
|
|||
self.user_index = sh_pars['user_index']
|
||||
self.corr = sh_pars['corr']
|
||||
self.ion_sort = [sh_pars['ion_sort']]
|
||||
self.nc_flag = nc_flag
|
||||
self.nc_flag = nc_flag
|
||||
# try:
|
||||
# self.tmatrix = sh_pars['tmatrix']
|
||||
# except KeyError:
|
||||
|
|
@ -86,7 +86,7 @@ class ProjectorShell:
|
|||
self.nion = self.ions['nion']
|
||||
# Extract ion list and equivalence classes (ion sorts)
|
||||
self.ion_list = sorted(it.chain(*self.ions['ion_list']))
|
||||
|
||||
|
||||
if self.ion_sort[0] is None:
|
||||
self.ion_sort = []
|
||||
for ion in self.ion_list:
|
||||
|
|
@ -219,7 +219,7 @@ class ProjectorShell:
|
|||
def extract_projectors(self, proj_raw, proj_params, kmesh, structure):
|
||||
"""
|
||||
Extracts projectors for the given shell.
|
||||
|
||||
|
||||
Projectors are selected from the raw-projector array 'proj_raw'
|
||||
according to the shell parameters.
|
||||
If necessary the projectors are transformed usin 'self.tmatrices'.
|
||||
|
|
@ -476,8 +476,8 @@ class ComplementShell(ProjectorShell):
|
|||
self.ions = sh_pars['ions']
|
||||
self.user_index = sh_pars['user_index']
|
||||
self.corr = sh_pars['corr']
|
||||
self.nc_flag = nc_flag
|
||||
|
||||
self.nc_flag = nc_flag
|
||||
|
||||
self.ib_min = sh_pars['ib_min']
|
||||
self.ib_max = sh_pars['ib_max']
|
||||
self.ib_win = sh_pars['ib_win']
|
||||
|
|
@ -498,16 +498,15 @@ class ComplementShell(ProjectorShell):
|
|||
|
||||
self.ndim = proj_compl.shape[3]
|
||||
self.proj_win = proj_compl
|
||||
|
||||
|
||||
def extract_tmatrices(self, sh_pars):
|
||||
raise Exception('not implemented')
|
||||
|
||||
def local_hamiltonian(self, el_struct, site_diag=True, spin_diag=True):
|
||||
raise Exception('not implemented')
|
||||
|
||||
|
||||
def density_matrix(self, el_struct, site_diag=True, spin_diag=True):
|
||||
raise Exception('not implemented')
|
||||
|
||||
#def density_of_states(self, el_struct, emesh):
|
||||
# raise Exception('not implemented')
|
||||
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
|
||||
|
||||
################################################################################
|
||||
#
|
||||
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
||||
|
|
@ -24,8 +24,8 @@
|
|||
#
|
||||
################################################################################
|
||||
r"""
|
||||
vasp.vaspio
|
||||
===========
|
||||
plovasp.vaspio
|
||||
==============
|
||||
|
||||
Input of required VASP data.
|
||||
|
||||
|
|
@ -107,16 +107,18 @@ class VaspData:
|
|||
################################################################################
|
||||
################################################################################
|
||||
class Plocar:
|
||||
r"""
|
||||
"""
|
||||
Class containing raw PLO data from VASP.
|
||||
|
||||
Properties
|
||||
----------
|
||||
Properties:
|
||||
- *plo* (numpy.array((nion, ns, nk, nb, nlmmax))) : raw projectors
|
||||
- *params* (dict) : parameters read from PLOCAR
|
||||
- *ferw* (array(nion, ns, nk, nb)) : Fermi weights from VASP
|
||||
|
||||
- *plo* (numpy.array((nion, ns, nk, nb, nlmmax))) : raw projectors
|
||||
- *params* (dict) : parameters read from PLOCAR
|
||||
- *ferw* (array(nion, ns, nk, nb)) : Fermi weights from VASP
|
||||
"""
|
||||
def __init__(self):
|
||||
self.plo = None
|
||||
self.proj_params = None
|
||||
|
||||
def from_file(self, vasp_dir='./', plocar_filename='PLOCAR'):
|
||||
r"""
|
||||
|
|
@ -330,14 +332,12 @@ class Poscar:
|
|||
"""
|
||||
Class containing POSCAR data from VASP.
|
||||
|
||||
Properties
|
||||
----------
|
||||
|
||||
nq (int) : total number of ions
|
||||
ntypes ([int]) : number of ion types
|
||||
nions (int) : a list of number of ions of each type
|
||||
a_brav (numpy.array((3, 3), dtype=float)) : lattice vectors
|
||||
q_types ([numpy.array((nions, 3), dtype=float)]) : a list of
|
||||
Properties:
|
||||
- nq (int) : total number of ions
|
||||
- ntypes ([int]) : number of ion types
|
||||
- nions (int) : a list of number of ions of each type
|
||||
- a_brav (numpy.array((3, 3), dtype=float)) : lattice vectors
|
||||
- q_types ([numpy.array((nions, 3), dtype=float)]) : a list of
|
||||
arrays each containing fractional coordinates of ions of a given type
|
||||
"""
|
||||
def __init__(self):
|
||||
|
|
@ -450,16 +450,18 @@ class Kpoints:
|
|||
"""
|
||||
Class describing k-points and optionally tetrahedra.
|
||||
|
||||
Properties
|
||||
----------
|
||||
|
||||
- nktot (int) : total number of k-points in the IBZ
|
||||
- kpts (numpy.array((nktot, 3), dtype=float)) : k-point vectors (fractional coordinates)
|
||||
- ntet (int) : total number of k-point tetrahedra
|
||||
- itet (numpy.array((ntet, 5), dtype=float) : array of tetrahedra
|
||||
- volt (float) : volume of a tetrahedron (the k-grid is assumed to
|
||||
be uniform)
|
||||
Properties:
|
||||
- nktot (int) : total number of k-points in the IBZ
|
||||
- kpts (numpy.array((nktot, 3), dtype=float)) : k-point vectors (fractional coordinates)
|
||||
- ntet (int) : total number of k-point tetrahedra
|
||||
- itet (numpy.array((ntet, 5), dtype=float) : array of tetrahedra
|
||||
- volt (float) : volume of a tetrahedron (the k-grid is assumed to
|
||||
be uniform)
|
||||
"""
|
||||
def __init__(self):
|
||||
self.kpts = None
|
||||
self.nktot = None
|
||||
self.kwghts = None
|
||||
#
|
||||
# Reads IBZKPT file
|
||||
#
|
||||
|
|
@ -503,7 +505,7 @@ class Kpoints:
|
|||
self.kwghts[ik] = float(sline[3])
|
||||
|
||||
self.kwghts /= self.nktot
|
||||
|
||||
|
||||
# Attempt to read tetrahedra
|
||||
# Skip comment line ("Tetrahedra")
|
||||
try:
|
||||
|
|
@ -604,7 +606,7 @@ class Eigenval:
|
|||
assert len(tmp) == 2 * self.ispin + 1, "EIGENVAL file is incorrect (probably from old versions of VASP)"
|
||||
self.eigs[ik, ib, :] = tmp[1:self.ispin+1]
|
||||
self.ferw[ik, ib, :] = tmp[self.ispin+1:]
|
||||
|
||||
|
||||
|
||||
################################################################################
|
||||
################################################################################
|
||||
|
|
@ -617,6 +619,10 @@ class Doscar:
|
|||
"""
|
||||
Class containing some data from DOSCAR
|
||||
"""
|
||||
def __init__(self):
|
||||
self.ncdij = None
|
||||
self.efermi = None
|
||||
|
||||
def from_file(self, vasp_dir='./', dos_filename='DOSCAR'):
|
||||
"""
|
||||
Reads only E_Fermi from DOSCAR.
|
||||
|
|
@ -712,5 +718,3 @@ def read_symmcar(vasp_dir, symm_filename='SYMMCAR'):
|
|||
data.update({ 'nrot': nrot, 'ntrans': ntrans,
|
||||
'lmax': lmax, 'nion': nion,
|
||||
'sym_rots': rot_mats, 'perm_map': rot_map })
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user