qs_dispersion_d3 Module Reference

Calculation of D3 dispersion. More...

Functions/Subroutines
subroutine, public	calculate_dispersion_d3_pairpot (qs_env, dispersion_env, evdw, calculate_forces, unit_nr, atevdw)
	...
subroutine, public	dftd3_c6_param (c6ab, maxci, filename, para_env)
	...

Detailed Description

Calculation of D3 dispersion.

Author

JGH

Function/Subroutine Documentation

calculate_dispersion_d3_pairpot()

subroutine, public qs_dispersion_d3::calculate_dispersion_d3_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,
		integer, intent(in)	unit_nr,
		real(kind=dp), dimension(:), optional	atevdw
	)

...

Parameters

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

Definition at line 77 of file qs_dispersion_d3.F.

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dftd3_c6_param()

subroutine, public qs_dispersion_d3::dftd3_c6_param	(	real(kind=dp), dimension(:, :, :, :, :)	c6ab,
		integer, dimension(:)	maxci,
		character(len=*)	filename,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

c6ab	...
maxci	...
filename	...
para_env	...

Definition at line 864 of file qs_dispersion_d3.F.

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