Complete self-contained representation of a complete parametrization record. More...

Inheritance diagram for tblite_param::param_record:

Public Member Functions
generic	load (self, array, base, mask, error)
	Read parametrization data from parameter array.

generic	dump (self, array, 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.

procedure	get (self, sym, num, pos)
	Get element record.

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
integer	version = 0
	Version of the represented method.

character(len=:), allocatable	name
	Name of the represented method.

character(len=:), allocatable	reference
	References relevant for the parametrization records.

type(hamiltonian_record)	hamiltonian
	Definition of the Hamiltonian, always required.

type(dispersion_record), allocatable	dispersion
	Definition of the dispersion correction.

type(repulsion_record), allocatable	repulsion
	Definition of the repulsion contribution.

type(charge_record), allocatable	charge
	Definition of the isotropic second-order charge interactions.

type(multipole_record), allocatable	multipole
	Definition of the anisotropic second-order multipolar interactions.

type(halogen_record), allocatable	halogen
	Definition of the halogen bonding correction.

type(thirdorder_record), allocatable	thirdorder
	Definition of the isotropic third-order charge interactions.

type(element_record), dimension(:), allocatable	record
	Element specific parameter records.

type(post_processing_param_list), allocatable	post_proc
	Abstract post processing class.

Detailed Description

Complete self-contained representation of a complete parametrization record.

Member Function/Subroutine Documentation

procedure tblite_param::param_record::dump_to_toml	(	class(param_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

procedure tblite_param::param_record::get	(	class(param_record), intent(in), target	self,
		character(len=*), intent(in)	sym,
		integer, intent(in)	num,
		integer, intent(out)	pos )

Get element record.

Parameters

[in]	self	Instance of the parametrization records
[in]	sym	Symbol of the element
[in]	num	Atomic number of the element
[out]	pos	Position in the records

procedure tblite_param::param_record::load_from_toml	(	class(param_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: