Parametrization model for the halogen bonding. More...
Inheritance diagram for tblite_param_halogen::halogen_record:
Public Member Functions | |
| generic | load (self, array, offset, base, mask, error) |
| Read parametrization data from parameter array. | |
| generic | dump (self, array, offset, mask, error) |
| Write parametrization data to parameter array. | |
| procedure | load_from_toml (self, table, error) |
| Read parametrization data from TOML data structure. | |
| procedure | dump_to_toml (self, table, error) |
| Write parametrization data to TOML data structure. | |
 Public Member Functions inherited from tblite_param_serde::serde_record | |
| generic | load (self, file, error) |
| Reading of parametrization data. | |
| generic | load (self, unit, error) |
| Reading of parametrization data. | |
| generic | load (self, table, error) |
| Reading of parametrization data. | |
| procedure(load_from_toml), deferred | load_from_toml (self, table, error) |
| Read parametrization data from TOML data structure. | |
| generic | dump (self, file, error) |
| Writing of parametrization data. | |
| generic | dump (self, unit, error) |
| Writing of parametrization data. | |
| generic | dump (self, table, error) |
| Writing of parametrization data. | |
| procedure(dump_to_toml), deferred | dump_to_toml (self, table, error) |
| Write parametrization data to TOML data structure. | |
Data Fields | |
| real(wp) | damping |
| real(wp) | rscale |
Detailed Description
Parametrization model for the halogen bonding.
Member Function/Subroutine Documentation
◆ dump_to_toml()
| procedure tblite_param_halogen::halogen_record::dump_to_toml | ( | class(halogen_record), intent(in) | self, |
| type(toml_table), intent(inout) | table, | ||
| type(error_type), intent(out), allocatable | error ) |
Write parametrization data to TOML data structure.
- Parameters
-
[in] self Instance of the parametrization data [in,out] table Data structure [out] error Error handling
◆ load_from_toml()
| procedure tblite_param_halogen::halogen_record::load_from_toml | ( | class(halogen_record), intent(inout) | self, |
| type(toml_table), intent(inout) | table, | ||
| type(error_type), intent(out), allocatable | error ) |
Read parametrization data from TOML data structure.
- Parameters
-
[in,out] self Instance of the parametrization data [in,out] table Data structure [out] error Error handling
The documentation for this type was generated from the following file:
- /home/runner/work/tblite/tblite/src/tblite/param/halogen.f90
