tblite_param_halogen::halogen_record Type Reference

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

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/param/halogen.f90