tblite
Light-weight tight-binding framework
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Coordination number evaluator. More...
Public Member Functions | |
procedure | ncoord_count (self, mol, izp, jzp, r) |
Evaluates the EN-weighted error counting function. | |
procedure | ncoord_dcount (self, mol, izp, jzp, r) |
Evaluates the derivative of the EN-weighted error counting function. | |
Public Member Functions inherited from tblite_ncoord_type::ncoord_type | |
procedure | get_cn (self, mol, cn, dcndr, dcndl) |
Obtains lattice information and calls get_coordination number. | |
procedure | get_coordination_number (self, mol, trans, cutoff, cn, dcndr, dcndl) |
Decides whether the energy or gradient is calculated. | |
procedure | ncoord (self, mol, trans, cutoff, cn) |
Evaluates the CN from the specific counting function. | |
procedure | ncoord_d (self, mol, trans, cutoff, cn, dcndr, dcndl) |
Evaluates derivative of the CN from the specific counting function. | |
procedure(ncoord_count), deferred | ncoord_count (self, mol, izp, jzp, r) |
Evaluates the counting function (exp, erf, ...) | |
procedure(ncoord_dcount), deferred | ncoord_dcount (self, mol, izp, jzp, r) |
Evaluates the derivative of the counting function (exp, erf, ...) | |
Data Fields | |
real(wp), dimension(:), allocatable | rcov |
real(wp), dimension(:), allocatable | en |
Data Fields inherited from tblite_ncoord_type::ncoord_type | |
real(wp) | cutoff |
real(wp) | kcn |
Steepness of counting function. | |
real(wp) | 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. | |
Coordination number evaluator.
procedure tblite_ncoord_erf_en::erf_en_ncoord_type::ncoord_count | ( | class(erf_en_ncoord_type), intent(in) | self, |
type(structure_type), intent(in) | mol, | ||
integer, intent(in) | izp, | ||
integer, intent(in) | jzp, | ||
real(wp), intent(in) | r ) |
Evaluates the EN-weighted error counting function.
[in] | self | Coordination number container |
[in] | mol | Molecular structure data |
[in] | izp | Atom i index |
[in] | jzp | Atom j index |
[in] | r | Current distance. |
procedure tblite_ncoord_erf_en::erf_en_ncoord_type::ncoord_dcount | ( | class(erf_en_ncoord_type), intent(in) | self, |
type(structure_type), intent(in) | mol, | ||
integer, intent(in) | izp, | ||
integer, intent(in) | jzp, | ||
real(wp), intent(in) | r ) |
Evaluates the derivative of the EN-weighted error counting function.
[in] | self | Coordination number container |
[in] | mol | Molecular structure data |
[in] | izp | Atom i index |
[in] | jzp | Atom j index |
[in] | r | Current distance. |