xtb_potentials Module Reference

xTB (repulsive) pair potentials Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118 More...

Data Types
type	neighbor_atoms_type

Functions/Subroutines
subroutine, public	repulsive_potential (qs_env, erep, kf, enscale, calculate_forces)
	...
subroutine, public	srb_potential (qs_env, esrb, calculate_forces, xtb_control, cnumbers, dcnum)
	...
subroutine, public	xtb_pp_radius (qs_kind_set, ppradius, eps_pair, kfparam)
	...
subroutine, public	xb_interaction (qs_env, exb, calculate_forces)
	...
subroutine, public	nonbonded_correction (enonbonded, force, qs_env, xtb_control, sab_xtb_nonbond, atomic_kind_set, calculate_forces, use_virial, virial, atprop, atom_of_kind)
	Computes a correction for nonbonded interactions based on a generic potential.

Detailed Description

xTB (repulsive) pair potentials Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118

Author

JGH

Function/Subroutine Documentation

repulsive_potential()

subroutine, public xtb_potentials::repulsive_potential	(	type(qs_environment_type), pointer	qs_env,
		real(dp), intent(inout)	erep,
		real(dp), intent(in)	kf,
		real(dp), intent(in)	enscale,
		logical, intent(in)	calculate_forces )

...

Parameters

qs_env	...
erep	...
kf	...
enscale	...
calculate_forces	...

Definition at line 93 of file xtb_potentials.F.

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srb_potential()

subroutine, public xtb_potentials::srb_potential	(	type(qs_environment_type), pointer	qs_env,
		real(dp), intent(inout)	esrb,
		logical, intent(in)	calculate_forces,
		type(xtb_control_type), pointer	xtb_control,
		real(kind=dp), dimension(:), intent(in)	cnumbers,
		type(dcnum_type), dimension(:), intent(in)	dcnum )

...

Parameters

qs_env	...
esrb	...
calculate_forces	...
xtb_control	...
cnumbers	...
dcnum	...

Definition at line 201 of file xtb_potentials.F.

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xtb_pp_radius()

subroutine, public xtb_potentials::xtb_pp_radius	(	type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		real(kind=dp), dimension(:, :), intent(inout)	ppradius,
		real(kind=dp), intent(in)	eps_pair,
		real(kind=dp), intent(in)	kfparam )

...

Parameters

qs_kind_set	...
ppradius	...
eps_pair	...
kfparam	...

Definition at line 355 of file xtb_potentials.F.

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xb_interaction()

subroutine, public xtb_potentials::xb_interaction	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(inout)	exb,
		logical, intent(in)	calculate_forces )

...

Parameters

qs_env	...
exb	...
calculate_forces	...

Definition at line 398 of file xtb_potentials.F.

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nonbonded_correction()

subroutine, public xtb_potentials::nonbonded_correction	(	real(dp), intent(inout)	enonbonded,
		type(qs_force_type), dimension(:), intent(inout), pointer	force,
		type(qs_environment_type), pointer	qs_env,
		type(xtb_control_type), pointer	xtb_control,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sab_xtb_nonbond,
		type(atomic_kind_type), dimension(:), intent(in), pointer	atomic_kind_set,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	use_virial,
		type(virial_type), intent(in), pointer	virial,
		type(atprop_type), intent(in), pointer	atprop,
		integer, dimension(:), intent(in)	atom_of_kind )

Computes a correction for nonbonded interactions based on a generic potential.

Parameters

enonbonded	energy contribution
force	...
qs_env	...
xtb_control	...
sab_xtb_nonbond	...
atomic_kind_set	...
calculate_forces	...
use_virial	...
virial	...
atprop	...
atom_of_kind	..

History

12.2018 JGH

Version

1.1

Definition at line 621 of file xtb_potentials.F.

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