qs_dftb_utils Module Reference

Working with the DFTB parameter types. More...

Functions/Subroutines
subroutine, public	allocate_dftb_atom_param (dftb_parameter)
	... More...
subroutine, public	deallocate_dftb_atom_param (dftb_parameter)
	... More...
subroutine, public	get_dftb_atom_param (dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
	... More...
subroutine, public	set_dftb_atom_param (dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
	... More...
subroutine, public	write_dftb_atom_param (dftb_parameter, subsys_section)
	... More...
subroutine, public	compute_block_sk (block, smatij, smatji, rij, ngrd, ngrdcut, dgrd, llm, lmaxi, lmaxj, irow, iatom)
	... More...
subroutine, public	urep_egr (rv, r, erep, derep, n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, dograd)
	... More...

Variables
integer, dimension(0:3, 0:3, 0:3, 0:3, 0:3), public	iptr

Detailed Description

Working with the DFTB parameter types.

Author

JGH (24.02.2007)

Function/Subroutine Documentation

allocate_dftb_atom_param()

subroutine, public qs_dftb_utils::allocate_dftb_atom_param

(

type(qs_dftb_atom_type), pointer

dftb_parameter

)

...

Parameters

dftb_parameter

...

Definition at line 61 of file qs_dftb_utils.F.

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deallocate_dftb_atom_param()

subroutine, public qs_dftb_utils::deallocate_dftb_atom_param

(

type(qs_dftb_atom_type), pointer

dftb_parameter

)

...

Parameters

dftb_parameter

...

Definition at line 92 of file qs_dftb_utils.F.

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get_dftb_atom_param()

subroutine, public qs_dftb_utils::get_dftb_atom_param	(	type(qs_dftb_atom_type), pointer	dftb_parameter,
		character(len=default_string_length), intent(out), optional	name,
		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,
		real(kind=dp), dimension(0:3), optional	skself,
		real(kind=dp), dimension(0:3), optional	occupation,
		real(kind=dp), dimension(0:3), optional	eta,
		real(kind=dp), optional	energy,
		real(kind=dp), optional	cutoff,
		real(kind=dp), optional	xi,
		real(kind=dp), optional	di,
		real(kind=dp), optional	rcdisp,
		real(kind=dp), optional	dudq
	)

...

Parameters

dftb_parameter	...
name	...
typ	...
defined	...
z	...
zeff	...
natorb	...
lmax	...
skself	...
occupation	...
eta	...
energy	...
cutoff	...
xi	...
di	...
rcdisp	...
dudq	...

Definition at line 121 of file qs_dftb_utils.F.

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set_dftb_atom_param()

subroutine, public qs_dftb_utils::set_dftb_atom_param	(	type(qs_dftb_atom_type), pointer	dftb_parameter,
		character(len=default_string_length), intent(in), optional	name,
		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,
		real(kind=dp), dimension(0:3), optional	skself,
		real(kind=dp), dimension(0:3), optional	occupation,
		real(kind=dp), dimension(0:3), optional	eta,
		real(kind=dp), optional	energy,
		real(kind=dp), optional	cutoff,
		real(kind=dp), optional	xi,
		real(kind=dp), optional	di,
		real(kind=dp), optional	rcdisp,
		real(kind=dp), optional	dudq
	)

...

Parameters

dftb_parameter	...
name	...
typ	...
defined	...
z	...
zeff	...
natorb	...
lmax	...
skself	...
occupation	...
eta	...
energy	...
cutoff	...
xi	...
di	...
rcdisp	...
dudq	...

Definition at line 175 of file qs_dftb_utils.F.

write_dftb_atom_param()

subroutine, public qs_dftb_utils::write_dftb_atom_param	(	type(qs_dftb_atom_type), pointer	dftb_parameter,
		type(section_vals_type), pointer	subsys_section
	)

...

Parameters

dftb_parameter	...
subsys_section	...

Definition at line 214 of file qs_dftb_utils.F.

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compute_block_sk()

subroutine, public qs_dftb_utils::compute_block_sk	(	real(kind=dp), dimension(:, :), pointer	block,
		real(kind=dp), dimension(:, :), pointer	smatij,
		real(kind=dp), dimension(:, :), pointer	smatji,
		real(kind=dp), dimension(3)	rij,
		integer	ngrd,
		integer	ngrdcut,
		real(kind=dp)	dgrd,
		integer	llm,
		integer	lmaxi,
		integer	lmaxj,
		integer	irow,
		integer	iatom
	)

...

Parameters

block	...
smatij	...
smatji	...
rij	...
ngrd	...
ngrdcut	...
dgrd	...
llm	...
lmaxi	...
lmaxj	...
irow	...
iatom	...

Definition at line 271 of file qs_dftb_utils.F.

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urep_egr()

subroutine, public qs_dftb_utils::urep_egr	(	real(dp), dimension(3), intent(in)	rv,
		real(dp), intent(in)	r,
		real(dp), intent(inout)	erep,
		real(dp), dimension(3), intent(inout)	derep,
		integer, intent(in)	n_urpoly,
		real(dp), dimension(:), intent(in)	urep,
		integer, intent(in)	spdim,
		real(dp), intent(in)	s_cut,
		real(dp), dimension(3), intent(in)	srep,
		real(dp), dimension(:, :), pointer	spxr,
		real(dp), dimension(:, :), pointer	scoeff,
		real(dp), dimension(2), intent(in)	surr,
		logical, intent(in)	dograd
	)

...

Parameters

rv	...
r	...
erep	...
derep	...
n_urpoly	...
urep	...
spdim	...
s_cut	...
srep	...
spxr	...
scoeff	...
surr	...
dograd	...

Definition at line 901 of file qs_dftb_utils.F.

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Variable Documentation

iptr

integer, dimension(0:3, 0:3, 0:3, 0:3, 0:3), public qs_dftb_utils::iptr

Definition at line 39 of file qs_dftb_utils.F.