@dir mctc/ncoord/erf Provides variations (EN) of the error function based coordination number @file mctc/ncoord/erf.f90 Provides error function based coordination number Coordination number implementation with single error function
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 |
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| real(kind=wp), | public | :: | norm_exp |
Exponent of the distance normalization |
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| real(kind=wp), | public, | allocatable | :: | rcov(:) |
Covalent radii |
| 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, public :: ncoord_count | ../../ Evaluates the error counting function |
| procedure, public :: ncoord_d | ../../ Evaluates derivative of the CN from the specific counting function |
| procedure, public :: ncoord_dcount | ../../ Evaluates the derivative of the error counting function |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(erf_ncoord_type), | intent(out) | :: | self |
Coordination number container |
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| type(structure_type), | intent(in) | :: | mol |
Molecular structure data |
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| real(kind=wp), | optional | :: | kcn |
Steepness of counting function |
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| real(kind=wp), | intent(in), | optional | :: | cutoff |
Real space cutoff |
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| real(kind=wp), | intent(in), | optional | :: | rcov(:) |
Covalent radii |
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| real(kind=wp), | intent(in), | optional | :: | cut |
Cutoff for the maximum coordination number |
|
| real(kind=wp), | intent(in), | optional | :: | norm_exp |
Exponent of the distance normalization |