ase2sprkkr
Full name: ase2sprkkr
Description
ase2sprkkr - ASE interface to SPR-KKR electron structure calculation.
This root package import a few most used objects to provide shortcuts to them.
Modules
This module just import ASR recipes. Thus, it allows to call them in the same way as the original ASR::. |
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This package contains wrapper routines for other physics codes and libraries. |
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sprkkr.common - common modules used in ase2sprkkr package |
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This module contains configuration, that could be changed, preferrably by .config/ase2sprkkr/__init__.py file |
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Examples of the usage of ase2sprkkr. |
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ase2sprkkr.input_parameters - SPR-KKR tasks' input files definitions. |
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This package contains the parsers of SPR-KKR output files. |
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This module should contain the general stuff related to physics, lattice geometry and so on. |
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sprkkr.potential - SPR-KKR potential description, input and output routines |
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sprkkr.sprkkr - calculator for SPR-KKR and data structures used for describing the SPR-KKR computations |
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Tools (scripts) for processing SPR-KKR results. |
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Module version |
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