tblite_param_post_processing_molmom::molmom_record Type Reference

Record specifying the molecular multipole moments post-processing. More...

Inheritance diagram for tblite_param_post_processing_molmom::molmom_record:

Public Member Functions
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	populate_default_param (param)
	Populate parametrization record with default values.
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
logical	moldipm = .false.
	Compute dipole moments.
logical	molqp = .false.
	Compute quadrupole moments.

Detailed Description

Record specifying the molecular multipole moments post-processing.

Member Function/Subroutine Documentation

dump_to_toml()

procedure tblite_param_post_processing_molmom::molmom_record::dump_to_toml	(	class(molmom_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

load_from_toml()

procedure tblite_param_post_processing_molmom::molmom_record::load_from_toml	(	class(molmom_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

populate_default_param()

procedure tblite_param_post_processing_molmom::molmom_record::populate_default_param

(

class(molmom_record), intent(inout)

param

)

Populate parametrization record with default values.

Parameters

[in,out]

param

Multipole moment post-processing record

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/param/post_processing/molmom.f90