Parametrization record specifying the dispersion model. More...

Inheritance diagram for tblite_param_dispersion::dispersion_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)	s6
	Scaling for dipole-dipole (C6) interactions.

real(wp)	s8
	Scaling for dipole-quadrupole (C6) interactions.

real(wp)	a1
	Scaling for critical radius in rational damping function.

real(wp)	a2
	Offset for critical radius in rational damping function.

real(wp)	s9
	Scaling for triple-dipole (C9) interactions.

logical	d3
	Use DFT-D3 type dispersion.

logical	sc
	Use selfconsistent DFT-D4 type dispersion.

Detailed Description

Parametrization record specifying the dispersion model.

Member Function/Subroutine Documentation

procedure tblite_param_dispersion::dispersion_record::dump_to_toml	(	class(dispersion_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_dispersion::dispersion_record::load_from_toml	(	class(dispersion_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: