xtb_types Module Reference

Definition of the xTB parameter types. More...

Data Types
type	xtb_atom_type

Functions/Subroutines
subroutine, public	allocate_xtb_atom_param (xtb_parameter)
	...
subroutine, public	deallocate_xtb_atom_param (xtb_parameter)
	...
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, xi, kappa0, alpg, occupation, electronegativity, chmax, en, kqat2, kcn, kq)
	...
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, xi, kappa0, alpg, electronegativity, occupation, chmax, en, kqat2, kcn, kq)
	...
subroutine, public	write_xtb_atom_param (xtb_parameter, gfn_type, subsys_section)
	...

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 98 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 148 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,
		real(kind=dp), intent(out), optional	xi,
		real(kind=dp), intent(out), optional	kappa0,
		real(kind=dp), intent(out), optional	alpg,
		integer, dimension(5), intent(out), optional	occupation,
		real(kind=dp), intent(out), optional	electronegativity,
		real(kind=dp), intent(out), optional	chmax,
		real(kind=dp), intent(out), optional	en,
		real(kind=dp), intent(out), optional	kqat2,
		real(kind=dp), dimension(5), intent(out), optional	kcn,
		real(kind=dp), dimension(5), intent(out), optional	kq
	)

...

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	...
xi	...
kappa0	...
alpg	...
occupation	...
electronegativity	...
chmax	...
en	...
kqat2	...
kcn	...
kq	...

Definition at line 195 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	xi,
		real(kind=dp), intent(in), optional	kappa0,
		real(kind=dp), intent(in), optional	alpg,
		real(kind=dp), intent(in), optional	electronegativity,
		integer, dimension(5), intent(in), optional	occupation,
		real(kind=dp), intent(in), optional	chmax,
		real(kind=dp), intent(in), optional	en,
		real(kind=dp), intent(in), optional	kqat2,
		real(kind=dp), dimension(5), intent(in), optional	kcn,
		real(kind=dp), dimension(5), intent(in), optional	kq
	)

...

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	...
xi	...
kappa0	...
alpg	...
electronegativity	...
occupation	...
chmax	...
en	...
kqat2	...
kcn	...
kq	...

Definition at line 295 of file xtb_types.F.

write_xtb_atom_param()

subroutine, public xtb_types::write_xtb_atom_param	(	type(xtb_atom_type), pointer	xtb_parameter,
		integer, intent(in)	gfn_type,
		type(section_vals_type), pointer	subsys_section
	)

...

Parameters

xtb_parameter	...
gfn_type	...
subsys_section	...

Definition at line 363 of file xtb_types.F.

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