Representation of the multipolar electrostatics. More...

Inheritance diagram for tblite_param_multipole::multipole_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)	dmp3
	Damping exponent for quadratic terms.

real(wp)	dmp5
	Damping exponent for cubic terms.

real(wp)	kexp
	Exponent for multipole radii.

real(wp)	shift
	Shift for valence CN.

real(wp)	rmax
	Maximum multipole radus.

Detailed Description

Representation of the multipolar electrostatics.

Member Function/Subroutine Documentation

procedure tblite_param_multipole::multipole_record::dump_to_toml	(	class(multipole_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_multipole::multipole_record::load_from_toml	(	class(multipole_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: