sprkkr
Full name: ase2sprkkr.sprkkr
Description
sprkkr.sprkkr - calculator for SPR-KKR and data structures used for describing the SPR-KKR computations
Modules
Helper classes for a2s_visualise_in_struct utility. |
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This module contains routines for building systems, which can be used for SPR-KKR calculations - e.g. system with vacuum pseudoatoms, or 2D semiinfinite systems. |
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In this module, the |
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This module defines |
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Atomic could be placed at the atomic site. |
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In this module the base classes for SPR-KKR configuration sections and files are present. |
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More atomic types can be on one site. |
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Definitions of radial meshes used by SPR-KKR. |
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IoData classes serves are intermediate object used as storage during reading or writing of potential/input_parameters files. |
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Thys module contain functions to write xband sysfiles. |
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The site class define the properties of an atom. |
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This file contains SPRKKRAtoms - an enhanced version of Atoms to be used with SPRKKR |
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Module calculator |
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