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62 lines
2.6 KiB
ReStructuredText
62 lines
2.6 KiB
ReStructuredText
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Input Config-file
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=================
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A config-file describes subsets of PLOs that are to be generated.
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The PLOs are defined in terms of `shells` determined uniquely by an orbital
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number `l` and a set of ions (nomrmally, of the same sort).
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The shells are further combined into `groups` such that PLO in each group
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are orthogonalized together. This allows to create several mutually orthogonal
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subsets of PLOs. A group is characterized by a single projection energy window.
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A config-file contains three types of sections:
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- **[General]** : providing information applicable to all projected shells
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(e.g. Fermi level)
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- **[Shell <Ns>]** : each section like this describes a PLO shell, with the index
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`Ns` used for referencing
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- **[Group <Ng>]** : describes shell groups
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..
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It must contain at least one group defined by a section `[PLO Group 1]`.
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There is also an optional section `[General]` containing options that concern
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all PLO groups (e.g. `k`-mesh properties).
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The format requirements are relatively flexible. A config-file must contain
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at least one `[Shell]` section. If there is only one shell defined, it is possible
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to specify the energy window by providing parameters `EMIN`, `EMAX` (see below)
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right in this section, in which case a group
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will be created automatically and the `[Group]` section can be omitted.
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If, nevertheless, a group referencing the single shell is explicitly given
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the energy window parameters provided in the `[Group]` have higher priority
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and in case of conflict with `[Shell]` section a warning is issued.
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An example of a config-file:
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.. literalinclude:: adv_example.cfg
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A config file must contain at least on group of PLOs. Each group is described
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by a set of ions to which the projectors are applied, an atomic shell number
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(:math:`l = 0,1,2,3` for `s,p,d,f`, respectively), and an energy window defining
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the subset of bands from which the projectors are constructed.
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In addition, one can define a real or complex transformation, which allows one
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to produce projectors in a basis set different from the original one.
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Below, the format of config-file is described.
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All option names are case-insensitive.
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Required parameters
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-------------------
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- **IONS**: ion indices as defined in POSCAR files
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- **LSHELL**: atomic shell (values 0, 1, 2, 3 for `s,p,d,f` orbitals, respectively)
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- **EMIN**, **EMAX**: the bottom and top of the energy window with respect to the Fermi level
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Optional parameters
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-------------------
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- **RTRANSFORM**, **CTRANSFORM**: real or complex transformation matrix used to produce projectors
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in a different basis; the number of columns is determined by the size of the atomic shell
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