qs_dispersion_cnum Module Reference

Coordination number routines for dispersion pairpotentials. More...

Data Types
type	dcnum_type

Functions/Subroutines
subroutine, public	setr0ab (rout, rcov, r2r4)
	...
subroutine, public	setrcov (rcov)
	...
subroutine, public	setcn (cnout)
	...
subroutine, public	seten (enout)
	...
subroutine, public	dcnum_distribute (dcnum, para_env)
	...
real(kind=dp) function, public	get_cn_radius (dispersion_env)
	...
subroutine, public	d3_cnumber (qs_env, dispersion_env, cnumbers, dcnum, exclude, atomnumber, derivatives, cnfun)
	...
subroutine, public	exclude_d3_kind_pair (exclude_list, za, zb, zc, exclude)
	...
subroutine, public	cnumber_init (qs_env, cnumbers, dcnum, ftype, derivatives, disp_env)
	...
subroutine, public	cnumber_release (cnumbers, dcnum, derivatives)
	...

Detailed Description

Coordination number routines for dispersion pairpotentials.

Author

JGH

Function/Subroutine Documentation

setr0ab()

subroutine, public qs_dispersion_cnum::setr0ab	(	real(kind=dp), dimension(:, :)	rout,
		real(kind=dp), dimension(:)	rcov,
		real(kind=dp), dimension(:)	r2r4
	)

...

Parameters

rout	...
rcov	...
r2r4	...

Definition at line 68 of file qs_dispersion_cnum.F.

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setrcov()

subroutine, public qs_dispersion_cnum::setrcov

(

real(kind=dp), dimension(:)

rcov

)

...

Parameters

rcov

...

Definition at line 891 of file qs_dispersion_cnum.F.

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setcn()

subroutine, public qs_dispersion_cnum::setcn

(

real(kind=dp), dimension(:)

cnout

)

...

Parameters

cnout

...

Definition at line 916 of file qs_dispersion_cnum.F.

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seten()

subroutine, public qs_dispersion_cnum::seten

(

real(kind=dp), dimension(:)

enout

)

...

Parameters

enout

...

Definition at line 943 of file qs_dispersion_cnum.F.

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dcnum_distribute()

subroutine, public qs_dispersion_cnum::dcnum_distribute	(	type(dcnum_type), dimension(:)	dcnum,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

dcnum	...
para_env	...

Definition at line 1007 of file qs_dispersion_cnum.F.

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get_cn_radius()

real(kind=dp) function, public qs_dispersion_cnum::get_cn_radius

(

type(qs_dispersion_type), pointer

dispersion_env

)

...

Parameters

dispersion_env

...

Returns

...

Definition at line 1078 of file qs_dispersion_cnum.F.

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d3_cnumber()

subroutine, public qs_dispersion_cnum::d3_cnumber	(	type(qs_environment_type), pointer	qs_env,
		type(qs_dispersion_type), pointer	dispersion_env,
		real(kind=dp), dimension(:), intent(inout)	cnumbers,
		type(dcnum_type), dimension(:), intent(inout)	dcnum,
		logical, dimension(:), intent(in)	exclude,
		integer, dimension(:), intent(in)	atomnumber,
		logical, intent(in)	derivatives,
		integer, intent(in)	cnfun
	)

...

Parameters

qs_env	...
dispersion_env	...
cnumbers	...
dcnum	...
exclude	...
atomnumber	...
derivatives	...
cnfun	...

Definition at line 1116 of file qs_dispersion_cnum.F.

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exclude_d3_kind_pair()

subroutine, public qs_dispersion_cnum::exclude_d3_kind_pair	(	integer, dimension(:, :), intent(in)	exclude_list,
		integer, intent(in)	za,
		integer, intent(in)	zb,
		integer, intent(in), optional	zc,
		logical, intent(out)	exclude
	)

...

Parameters

exclude_list	List of kind pairs to exclude
za	first kind
zb	second kind
zc	third kind in case of the three-body term
exclude	whether to exclude the interaction or not

Definition at line 1320 of file qs_dispersion_cnum.F.

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cnumber_init()

subroutine, public qs_dispersion_cnum::cnumber_init	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), allocatable	cnumbers,
		type(dcnum_type), dimension(:), allocatable	dcnum,
		integer, intent(in)	ftype,
		logical, intent(in)	derivatives,
		type(qs_dispersion_type), optional, pointer	disp_env
	)

...

Parameters

qs_env	...
cnumbers	...
dcnum	...
ftype	...
derivatives	...
disp_env	...

Definition at line 1363 of file qs_dispersion_cnum.F.

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cnumber_release()

subroutine, public qs_dispersion_cnum::cnumber_release	(	real(kind=dp), dimension(:), allocatable	cnumbers,
		type(dcnum_type), dimension(:), allocatable	dcnum,
		logical, intent(in)	derivatives
	)

...

Parameters

cnumbers	...
dcnum	...
derivatives	...

Definition at line 1425 of file qs_dispersion_cnum.F.

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