Representation of the element specific parameters. More...

Inheritance diagram for tblite_param_element::element_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
character(len=symbol_length)	sym = ''
	Element symbol of specie represented by this record.

integer	num = 0
	Atomic number of the specie represented by this record.

real(wp)	zeff = 0.0_wp
	Effective nuclear charge used in repulsion.

real(wp)	alpha = 0.0_wp
	Repulsion exponent.

real(wp)	xbond = 0.0_wp
	Halogen bonding strength.

integer	nsh = 0
	Number of valence and polarization shells.

integer, dimension(:), allocatable	lsh
	Angular momentum for each shell.

integer, dimension(:), allocatable	pqn
	Principal quantum number for each shell.

integer, dimension(:), allocatable	ngauss
	Number of primitive Gaussian functions used in the STO-NG expansion for each shell.

real(wp), dimension(:), allocatable	levels
	Atomic level energies for each shell.

real(wp), dimension(:), allocatable	slater
	Slater exponents of the STO-NG functions for each shell.

real(wp), dimension(:), allocatable	refocc
	Reference occupation for each shell.

real(wp), dimension(:), allocatable	kcn
	CN dependent shift of the self energy for each shell.

real(wp), dimension(:), allocatable	shpoly
	Polynomial enhancement for Hamiltonian elements.

real(wp)	gam = 0.0_wp
	Chemical hardness / Hubbard parameter.

real(wp), dimension(:), allocatable	lgam
	Relative chemical hardness for each shell.

real(wp)	gam3 = 0.0_wp
	Atomic Hubbard derivative.

real(wp)	dkernel = 0.0_wp
	Dipolar exchange-correlation kernel.

real(wp)	qkernel = 0.0_wp
	Quadrupolar exchange-correlation kernel.

real(wp)	mprad = 0.0_wp
	Multipole radius.

real(wp)	mpvcn = 0.0_wp
	Multipole valence CN.

real(wp)	en = 0.0_wp
	Electronnegativity.

Detailed Description

Representation of the element specific parameters.

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

/home/runner/work/tblite/tblite/src/tblite/param/element.f90

Public Member Functions

Data Fields

Detailed Description