qs_gcp_method Module Reference

Calculation of gCP pair potentials. More...

Functions/Subroutines
subroutine, public	calculate_gcp_pairpot (qs_env, gcp_env, energy, calculate_forces, ategcp)
	...

Detailed Description

Calculation of gCP pair potentials.

Author

JGH

Function/Subroutine Documentation

calculate_gcp_pairpot()

subroutine, public qs_gcp_method::calculate_gcp_pairpot	(	type(qs_environment_type), pointer	qs_env,
		type(qs_gcp_type), pointer	gcp_env,
		real(kind=dp), intent(out)	energy,
		logical, intent(in)	calculate_forces,
		real(kind=dp), dimension(:), optional	ategcp
	)

...

Parameters

qs_env	...
gcp_env	...
energy	...
calculate_forces	...
ategcp	...

Note

energy_correction_type: also add gcp_env and egcp to the type

Definition at line 62 of file qs_gcp_method.F.

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