core_ae Module Reference

Calculation of the nuclear attraction contribution to the core Hamiltonian <a|erfc|b> :we only calculate the non-screened part. More...

Functions/Subroutines
subroutine, public	build_core_ae (matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ae, nimages, cell_to_index, basis_type, atcore)
	...
subroutine, public	verfc_force (habd, pab, fa, fb, nder, la_max, la_min, npgfa, zeta, lb_max, lb_min, npgfb, zetb, rab)
	...
subroutine, public	build_erfc (matrix_h, matrix_p, qs_kind_set, atomic_kind_set, particle_set, calpha, ccore, eps_core_charge, sab_orb, sac_ae, atcore)
	Integrals = -Z*erfc(a*r)/r.

Detailed Description

Calculation of the nuclear attraction contribution to the core Hamiltonian <a|erfc|b> :we only calculate the non-screened part.

History

• core_ppnl refactored from qs_core_hamiltonian [Joost VandeVondele, 2008-11-01]
• adapted for nuclear attraction [jhu, 2009-02-24]

Function/Subroutine Documentation

build_core_ae()

subroutine, public core_ae::build_core_ae	(	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_ae,
		integer, intent(in)	nimages,
		integer, dimension(:, :, :), pointer	cell_to_index,
		character(len=*), intent(in)	basis_type,
		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_ae	...
nimages	...
cell_to_index	...
basis_type	...
atcore	...

Definition at line 84 of file core_ae.F.

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verfc_force()

subroutine, public core_ae::verfc_force	(	real(kind=dp), dimension(:, :), intent(in)	habd,
		real(kind=dp), dimension(:, :), intent(in)	pab,
		real(kind=dp), dimension(3), intent(out)	fa,
		real(kind=dp), dimension(3), intent(out)	fb,
		integer, intent(in)	nder,
		integer, intent(in)	la_max,
		integer, intent(in)	la_min,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		integer, intent(in)	lb_max,
		integer, intent(in)	lb_min,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		real(kind=dp), dimension(3), intent(in)	rab
	)

...

Parameters

habd	...
pab	...
fa	...
fb	...
nder	...
la_max	...
la_min	...
npgfa	...
zeta	...
lb_max	...
lb_min	...
npgfb	...
zetb	...
rab	...

Definition at line 523 of file core_ae.F.

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build_erfc()

subroutine, public core_ae::build_erfc	(	type(dbcsr_p_type)	matrix_h,
		type(dbcsr_p_type), dimension(:)	matrix_p,
		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,
		real(kind=dp), dimension(:), intent(in)	calpha,
		real(kind=dp), dimension(:), intent(in)	ccore,
		real(kind=dp), intent(in)	eps_core_charge,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb,
		type(neighbor_list_set_p_type), dimension(:), pointer	sac_ae,
		real(kind=dp), dimension(:), intent(inout), optional	atcore
	)

Integrals = -Z*erfc(a*r)/r.

Parameters

matrix_h	...
matrix_p	...
qs_kind_set	...
atomic_kind_set	...
particle_set	...
calpha	...
ccore	...
eps_core_charge	...
sab_orb	...
sac_ae	...
atcore	...

Definition at line 607 of file core_ae.F.

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