Calculation of the non-local pseudopotential contribution to the core Hamiltonian <a|V(non-local)|b> = <a|p(l,i)>h(i,j)<p(l,j)|b>. More...

Functions/Subroutines
subroutine, public	build_core_ppnl (matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sap_ppnl, eps_ppnl, nimages, cell_to_index, basis_type, deltar, matrix_l, atcore)
	...

Detailed Description

Calculation of the non-local pseudopotential contribution to the core Hamiltonian <a|V(non-local)|b> = <a|p(l,i)>h(i,j)<p(l,j)|b>.

History

Function/Subroutine Documentation

subroutine, public core_ppnl::build_core_ppnl	(	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	sap_ppnl,
		real(kind=dp), intent(in)	eps_ppnl,
		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,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_l,
		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	...
sap_ppnl	...
eps_ppnl	...
nimages	...
cell_to_index	...
basis_type	...
deltaR	Weighting factors of the derivatives wrt. nuclear positions
matrix_l	...
atcore	...

Definition at line 87 of file core_ppnl.F.

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