xtb_types Module Reference

Definition of the xTB parameter types. More...

Functions/Subroutines
subroutine, public	allocate_xtb_atom_param (xtb_parameter)
	... More...
subroutine, public	deallocate_xtb_atom_param (xtb_parameter)
	... More...
subroutine, public	get_xtb_atom_param (xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, occupation, electronegativity, chmax)
	... More...
subroutine, public	set_xtb_atom_param (xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, electronegativity, occupation, chmax)
	... More...
subroutine, public	write_xtb_atom_param (xtb_parameter, subsys_section)
	... More...

Detailed Description

Definition of the xTB parameter types.

Author

JGH (10.2018)

Function/Subroutine Documentation

allocate_xtb_atom_param()

subroutine, public xtb_types::allocate_xtb_atom_param

(

type(xtb_atom_type), pointer

xtb_parameter

)

...

Parameters

xtb_parameter

...

Definition at line 89 of file xtb_types.F.

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deallocate_xtb_atom_param()

subroutine, public xtb_types::deallocate_xtb_atom_param

(

type(xtb_atom_type), pointer

xtb_parameter

)

...

Parameters

xtb_parameter

...

Definition at line 132 of file xtb_types.F.

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get_xtb_atom_param()

subroutine, public xtb_types::get_xtb_atom_param	(	type(xtb_atom_type), pointer	xtb_parameter,
		character(len=2), intent(out), optional	symbol,
		character(len=default_string_length), intent(out), optional	aname,
		character(len=default_string_length), intent(out), optional	typ,
		logical, intent(out), optional	defined,
		integer, intent(out), optional	z,
		real(kind=dp), intent(out), optional	zeff,
		integer, intent(out), optional	natorb,
		integer, intent(out), optional	lmax,
		integer, dimension(25), intent(out), optional	nao,
		integer, dimension(25), intent(out), optional	lao,
		real(kind=dp), intent(out), optional	rcut,
		real(kind=dp), intent(out), optional	rcov,
		real(kind=dp), intent(out), optional	kx,
		real(kind=dp), intent(out), optional	eta,
		real(kind=dp), intent(out), optional	xgamma,
		real(kind=dp), intent(out), optional	alpha,
		real(kind=dp), intent(out), optional	zneff,
		integer, intent(out), optional	nshell,
		integer, dimension(5), intent(out), optional	nval,
		integer, dimension(5), intent(out), optional	lval,
		real(kind=dp), dimension(5), intent(out), optional	kpoly,
		real(kind=dp), dimension(5), intent(out), optional	kappa,
		real(kind=dp), dimension(5), intent(out), optional	hen,
		real(kind=dp), dimension(5), intent(out), optional	zeta,
		integer, dimension(5), intent(out), optional	occupation,
		real(kind=dp), intent(out), optional	electronegativity,
		real(kind=dp), intent(out), optional	chmax
	)

...

Parameters

xtb_parameter	...
symbol	...
aname	...
typ	...
defined	...
z	...
zeff	...
natorb	...
lmax	...
nao	...
lao	...
rcut	...
rcov	...
kx	...
eta	...
xgamma	...
alpha	...
zneff	...
nshell	...
nval	...
lval	...
kpoly	...
kappa	...
hen	...
zeta	...
occupation	...
electronegativity	...
chmax	...

Definition at line 172 of file xtb_types.F.

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set_xtb_atom_param()

subroutine, public xtb_types::set_xtb_atom_param	(	type(xtb_atom_type), pointer	xtb_parameter,
		character(len=default_string_length), intent(in), optional	aname,
		character(len=default_string_length), intent(in), optional	typ,
		logical, intent(in), optional	defined,
		integer, intent(in), optional	z,
		real(kind=dp), intent(in), optional	zeff,
		integer, intent(in), optional	natorb,
		integer, intent(in), optional	lmax,
		integer, dimension(25), intent(in), optional	nao,
		integer, dimension(25), intent(in), optional	lao,
		real(kind=dp), intent(in), optional	rcut,
		real(kind=dp), intent(in), optional	rcov,
		real(kind=dp), intent(in), optional	kx,
		real(kind=dp), intent(in), optional	eta,
		real(kind=dp), intent(in), optional	xgamma,
		real(kind=dp), intent(in), optional	alpha,
		real(kind=dp), intent(in), optional	zneff,
		integer, intent(in), optional	nshell,
		integer, dimension(5), intent(in), optional	nval,
		integer, dimension(5), intent(in), optional	lval,
		real(kind=dp), dimension(5), intent(in), optional	kpoly,
		real(kind=dp), dimension(5), intent(in), optional	kappa,
		real(kind=dp), dimension(5), intent(in), optional	hen,
		real(kind=dp), dimension(5), intent(in), optional	zeta,
		real(kind=dp), intent(in), optional	electronegativity,
		integer, dimension(5), intent(in), optional	occupation,
		real(kind=dp), intent(in), optional	chmax
	)

...

Parameters

xtb_parameter	...
aname	...
typ	...
defined	...
z	...
zeff	...
natorb	...
lmax	...
nao	...
lao	...
rcut	...
rcov	...
kx	...
eta	...
xgamma	...
alpha	...
zneff	...
nshell	...
nval	...
lval	...
kpoly	...
kappa	...
hen	...
zeta	...
electronegativity	...
occupation	...
chmax	...

Definition at line 255 of file xtb_types.F.

write_xtb_atom_param()

subroutine, public xtb_types::write_xtb_atom_param	(	type(xtb_atom_type), pointer	xtb_parameter,
		type(section_vals_type), pointer	subsys_section
	)

...

Parameters

xtb_parameter	...
subsys_section	...

Definition at line 312 of file xtb_types.F.

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