qs_dispersion_d2 Module Reference

Calculation of D2 dispersion. More...

Functions/Subroutines
subroutine, public	calculate_dispersion_d2_pairpot (qs_env, dispersion_env, evdw, calculate_forces, atevdw)
	...
subroutine, public	dftd2_param (z, c6, r, found)
	...

Detailed Description

Calculation of D2 dispersion.

Author

JGH

Function/Subroutine Documentation

calculate_dispersion_d2_pairpot()

subroutine, public qs_dispersion_d2::calculate_dispersion_d2_pairpot	(	type(qs_environment_type), pointer	qs_env,
		type(qs_dispersion_type), pointer	dispersion_env,
		real(kind=dp), intent(out)	evdw,
		logical, intent(in)	calculate_forces,
		real(kind=dp), dimension(:), optional	atevdw )

...

Parameters

qs_env	...
dispersion_env	...
evdw	...
calculate_forces	...
atevdw	...

Definition at line 60 of file qs_dispersion_d2.F.

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dftd2_param()

subroutine, public qs_dispersion_d2::dftd2_param	(	integer, intent(in)	z,
		real(kind=dp), intent(inout)	c6,
		real(kind=dp), intent(inout)	r,
		logical, intent(inout)	found )

...

Parameters

z	...
c6	...
r	...
found	...

Definition at line 206 of file qs_dispersion_d2.F.

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