Coordination number evaluator. More...
Inheritance diagram for tblite_ncoord_exp::exp_ncoord_type:
Public Member Functions | |
| procedure | ncoord_count (self, mol, izp, jzp, r) |
| Evaluates the exponential counting function. | |
| procedure | ncoord_dcount (self, mol, izp, jzp, r) |
| Evaluates the derivative of the exponential 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 |
| 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. | |
Detailed Description
Coordination number evaluator.
Member Function/Subroutine Documentation
◆ ncoord_count()
| procedure tblite_ncoord_exp::exp_ncoord_type::ncoord_count | ( | class(exp_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 exponential counting function.
- Parameters
-
[in] self Coordination number container [in] mol Molecular structure data (not used in exp) [in] izp Atom i index [in] jzp Atom j index [in] r Current distance.
◆ ncoord_dcount()
| procedure tblite_ncoord_exp::exp_ncoord_type::ncoord_dcount | ( | class(exp_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 exponential counting function.
- Parameters
-
[in] self Coordination number container [in] mol Molecular structure data (not used in gfn) [in] izp Atom i index [in] jzp Atom j index [in] r Current distance.
The documentation for this type was generated from the following file:
- /home/runner/work/tblite/tblite/src/tblite/ncoord/exp.f90
