@file mctc/ncoord/type.f90 Provides a coordination number evalulator base class Declaration of base class for coordination number evalulations
Abstract base class for coordination number evaluator
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=wp), | public | :: | cut | = | -1.0_wp |
Cutoff for the maximum coordination number (negative value, no cutoff) |
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| real(kind=wp), | public | :: | cutoff |
Radial cutoff for the coordination number |
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| real(kind=wp), | public | :: | directed_factor |
Factor determining whether the CN is evaluated with direction if +1 the CN contribution is added equally to both partners if -1 (i.e. with the EN-dep.) it is added to one and subtracted from the other |
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| real(kind=wp), | public | :: | kcn |
Steepness of counting function |
| procedure, public :: add_coordination_number_derivs | Add CN derivative of an arbitrary function |
| procedure, public :: get_cn | Obtains lattice information and calls get_coordination number |
| procedure, public :: get_coordination_number | Decides whether the energy or gradient is calculated |
| procedure, public :: get_en_factor | Evaluates pairwise electronegativity factor |
| procedure, public :: ncoord | Evaluates the CN from the specific counting function |
| procedure(ncoord_count), public, deferred :: ncoord_count | Evaluates the counting function (exp, dexp, erf, …) |
| procedure, public :: ncoord_d | Evaluates derivative of the CN from the specific counting function |
| procedure(ncoord_dcount), public, deferred :: ncoord_dcount | Evaluates the derivative of the counting function (exp, dexp, erf, …) |