Definition of the complete parameter mask. More...

Inheritance diagram for tblite_param_mask::param_mask:

Public Member Functions
procedure	load_from_toml (self, table, error)
	Read parametrization mask from TOML data structure.

procedure	dump_to_toml (self, table, error)
	Write parametrization mask 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
type(hamiltonian_mask), allocatable	hamiltonian
	Definition of the Hamiltonian, always required.

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

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

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

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

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

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

type(element_mask), dimension(:), allocatable	record
	Element specific parameter masks.

type(element_record), dimension(:), pointer	ref => null()
	Reference to base parametrization.

Detailed Description

Definition of the complete parameter mask.

Member Function/Subroutine Documentation

procedure tblite_param_mask::param_mask::dump_to_toml	(	class(param_mask), intent(in)	self,
		type(toml_table), intent(inout)	table,
		type(error_type), intent(out), allocatable	error )

Write parametrization mask to TOML data structure.

Parameters

[in]	self	Instance of the parametrization data
[in,out]	table	Data structure
[out]	error	Error handling

procedure tblite_param_mask::param_mask::load_from_toml	(	class(param_mask), intent(inout)	self,
		type(toml_table), intent(inout)	table,
		type(error_type), intent(out), allocatable	error )

Read parametrization mask 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: