core_ppl Module Reference

Calculation of the local pseudopotential contribution to the core Hamiltonian <a|V(local)|b> = <a|Sum e^a*rc**2|b> More...

Functions/Subroutines
subroutine, public	build_core_ppl (matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ppl, nimages, cell_to_index, basis_type, deltar, atcore)
	...
subroutine, public	build_core_ppl_ri (lri_ppl_coef, force, virial, calculate_forces, use_virial, qs_kind_set, atomic_kind_set, particle_set, sac_ppl, basis_type)
	...

Detailed Description

Calculation of the local pseudopotential contribution to the core Hamiltonian <a|V(local)|b> = <a|Sum e^a*rc**2|b>

History

• core_ppnl refactored from qs_core_hamiltonian [Joost VandeVondele, 2008-11-01]
• adapted for PPL [jhu, 2009-02-23]
• OpenMP added [Iain Bethune, Fiona Reid, 2013-11-13]
• Bug fix: correct orbital pointer range [07.2014,JGH]
• k-point aware [07.2015,JGH]
• Extended by the derivatives for DFPT [Sandra Luber, Edward Ditler, 2021]

Function/Subroutine Documentation

build_core_ppl()

subroutine, public core_ppl::build_core_ppl	(	type(dbcsr_p_type), dimension(:, :), pointer	matrix_h,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_p,
		type(qs_force_type), dimension(:), pointer	force,
		type(virial_type), pointer	virial,
		logical, intent(in)	calculate_forces,
		logical	use_virial,
		integer	nder,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb,
		type(neighbor_list_set_p_type), dimension(:), pointer	sac_ppl,
		integer, intent(in)	nimages,
		integer, dimension(:, :, :), optional, pointer	cell_to_index,
		character(len=*), intent(in)	basis_type,
		real(kind=dp), dimension(:, :), intent(in), optional	deltar,
		real(kind=dp), dimension(:), intent(inout), optional	atcore
	)

...

Parameters

matrix_h	...
matrix_p	...
force	...
virial	...
calculate_forces	...
use_virial	...
nder	...
qs_kind_set	...
atomic_kind_set	...
particle_set	...
sab_orb	...
sac_ppl	...
nimages	...
cell_to_index	...
basis_type	...
deltaR	Weighting factors of the derivatives wrt. nuclear positions
atcore	...

Definition at line 94 of file core_ppl.F.

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build_core_ppl_ri()

subroutine, public core_ppl::build_core_ppl_ri	(	type(lri_kind_type), dimension(:), pointer	lri_ppl_coef,
		type(qs_force_type), dimension(:), pointer	force,
		type(virial_type), pointer	virial,
		logical, intent(in)	calculate_forces,
		logical	use_virial,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(neighbor_list_set_p_type), dimension(:), pointer	sac_ppl,
		character(len=*), intent(in)	basis_type
	)

...

Parameters

lri_ppl_coef	...
force	...
virial	...
calculate_forces	...
use_virial	...
qs_kind_set	...
atomic_kind_set	...
particle_set	...
sac_ppl	...
basis_type	...

Definition at line 780 of file core_ppl.F.

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