Parametrization record for the isotropic second-order electrostatics. More...

Inheritance diagram for tblite_param_charge::charge_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
integer	kernel
	Coulomb interaction kernel.

character(len=:), allocatable	average
	Averaging scheme for the chemical hardness / Hubbard parameters.

real(wp)	gexp
	Exponent manipulating the long range behaviour of the Coulombic kernel.

Detailed Description

Parametrization record for the isotropic second-order electrostatics.

Member Function/Subroutine Documentation

procedure tblite_param_charge::charge_record::dump_to_toml	(	class(charge_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_charge::charge_record::load_from_toml	(	class(charge_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: