qs_dispersion_pairpot Module Reference

Calculation of dispersion using pair potentials. More...

Functions/Subroutines
subroutine, public	qs_dispersion_pairpot_init (atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
	... More...
subroutine, public	qs_dispersion_setcn (atomic_kind_set, qs_kind_set, dispersion_env, para_env)
	... More...
subroutine, public	qs_scaling_init (scaling, vdw_section)
	... More...
subroutine, public	qs_scaling_dftd3 (s6, sr6, s8, vdw_section)
	... More...
subroutine, public	qs_scaling_dftd3bj (s6, a1, s8, a2, vdw_section)
	... More...
subroutine, public	calculate_dispersion_pairpot (qs_env, dispersion_env, energy, calculate_forces, atevdw)
	... More...
subroutine, public	dcnum_distribute (dcnum, para_env)
	... More...
subroutine, public	d3_cnumber (qs_env, dispersion_env, cnumbers, dcnum, ghost, floating, atomnumber, calculate_forces, debugall)
	... More...

Detailed Description

Calculation of dispersion using pair potentials.

Author

JGH

Function/Subroutine Documentation

qs_dispersion_pairpot_init()

subroutine, public qs_dispersion_pairpot::qs_dispersion_pairpot_init	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(qs_dispersion_type), pointer	dispersion_env,
		type(section_vals_type), optional, pointer	pp_section,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

atomic_kind_set	...
qs_kind_set	...
dispersion_env	...
pp_section	...
para_env	...

Definition at line 115 of file qs_dispersion_pairpot.F.

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qs_dispersion_setcn()

subroutine, public qs_dispersion_pairpot::qs_dispersion_setcn	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(qs_dispersion_type), pointer	dispersion_env,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

atomic_kind_set	...
qs_kind_set	...
dispersion_env	...
para_env	...

Definition at line 358 of file qs_dispersion_pairpot.F.

qs_scaling_init()

subroutine, public qs_dispersion_pairpot::qs_scaling_init	(	real(kind=dp), intent(inout)	scaling,
		type(section_vals_type), pointer	vdw_section
	)

...

Parameters

scaling	...
vdw_section	...

Definition at line 412 of file qs_dispersion_pairpot.F.

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qs_scaling_dftd3()

subroutine, public qs_dispersion_pairpot::qs_scaling_dftd3	(	real(kind=dp), intent(inout)	s6,
		real(kind=dp), intent(inout)	sr6,
		real(kind=dp), intent(inout)	s8,
		type(section_vals_type), pointer	vdw_section
	)

...

Parameters

s6	...
sr6	...
s8	...
vdw_section	...

Definition at line 453 of file qs_dispersion_pairpot.F.

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qs_scaling_dftd3bj()

subroutine, public qs_dispersion_pairpot::qs_scaling_dftd3bj	(	real(kind=dp), intent(inout)	s6,
		real(kind=dp), intent(inout)	a1,
		real(kind=dp), intent(inout)	s8,
		real(kind=dp), intent(inout)	a2,
		type(section_vals_type), pointer	vdw_section
	)

...

Parameters

s6	...
a1	...
s8	...
a2	...
vdw_section	...

Definition at line 827 of file qs_dispersion_pairpot.F.

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calculate_dispersion_pairpot()

subroutine, public qs_dispersion_pairpot::calculate_dispersion_pairpot	(	type(qs_environment_type), pointer	qs_env,
		type(qs_dispersion_type), pointer	dispersion_env,
		real(kind=dp), intent(out)	energy,
		logical, intent(in)	calculate_forces,
		real(kind=dp), dimension(:), optional	atevdw
	)

...

Parameters

qs_env	...
dispersion_env	...
energy	...
calculate_forces	...
atevdw	...

Definition at line 1244 of file qs_dispersion_pairpot.F.

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dcnum_distribute()

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

...

Parameters

dcnum	...
para_env	...

Definition at line 3368 of file qs_dispersion_pairpot.F.

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d3_cnumber()

subroutine, public qs_dispersion_pairpot::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)	ghost,
		logical, dimension(:), intent(in)	floating,
		integer, dimension(:), intent(in)	atomnumber,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	debugall
	)

...

Parameters

qs_env	...
dispersion_env	...
cnumbers	...
dcnum	...
ghost	...
floating	...
atomnumber	...
calculate_forces	...
debugall	...

Definition at line 3447 of file qs_dispersion_pairpot.F.

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