commutator_rpnl Module Reference

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_com_rpnl (matrix_rv, qs_kind_set, sab_orb, sap_ppnl, eps_ppnl)
	...
subroutine, public	build_com_mom_nl (qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, cell, matrix_rv, matrix_rxrv, matrix_rrv, matrix_rvr, matrix_rrv_vrr, matrix_r_rxvr, matrix_rxvr_r, matrix_r_doublecom, pseudoatom, ref_point)
	Calculate [r,Vnl] (matrix_rv), r x [r,Vnl] (matrix_rxrv) or [rr,Vnl] (matrix_rrv) in AO basis. Reference point is required for the two latter options Update: Calculate rxVnlxr (matrix_rvr) and rxrxVnl + Vnlxrxr (matrix_rrv_vrr) in AO basis. Added in the first place for current correction in the VG formalism (first order wrt vector potential).
subroutine, public	build_com_nl_mag (qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, matrix_mag_nl, refpoint, cell)
	calculate \sum_R_ps (R_ps - R_nu) x [V_nl, r] summing over all pseudized atoms R
subroutine, public	build_com_vnl_giao (qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, matrix_rv, ref_point, cell, direction_or)
	Calculate matrix_rv(gamma, delta) = < R^eta_gamma * Vnl * r_delta > for GIAOs.

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

• refactered from qs_core_hamiltian [Joost VandeVondele, 2008-11-01]
• full rewrite [jhu, 2009-01-23]

Function/Subroutine Documentation

build_com_rpnl()

subroutine, public commutator_rpnl::build_com_rpnl	(	type(dbcsr_p_type), dimension(:), pointer	matrix_rv,
		type(qs_kind_type), dimension(:), pointer	qs_kind_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
	)

...

Parameters

matrix_rv	...
qs_kind_set	...
sab_orb	...
sap_ppnl	...
eps_ppnl	...

Definition at line 75 of file commutator_rpnl.F.

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build_com_mom_nl()

subroutine, public commutator_rpnl::build_com_mom_nl	(	type(qs_kind_type), dimension(:), intent(in), pointer	qs_kind_set,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sab_all,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sap_ppnl,
		real(kind=dp), intent(in)	eps_ppnl,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		type(cell_type), intent(in), pointer	cell,
		type(dbcsr_p_type), dimension(:), intent(inout), optional	matrix_rv,
		type(dbcsr_p_type), dimension(:), intent(inout), optional	matrix_rxrv,
		type(dbcsr_p_type), dimension(:), intent(inout), optional	matrix_rrv,
		type(dbcsr_p_type), dimension(:), intent(inout), optional	matrix_rvr,
		type(dbcsr_p_type), dimension(:), intent(inout), optional	matrix_rrv_vrr,
		type(dbcsr_p_type), dimension(:, :), intent(inout), optional	matrix_r_rxvr,
		type(dbcsr_p_type), dimension(:, :), intent(inout), optional	matrix_rxvr_r,
		type(dbcsr_p_type), dimension(:, :), intent(inout), optional	matrix_r_doublecom,
		integer, intent(in), optional	pseudoatom,
		real(kind=dp), dimension(3), intent(in), optional	ref_point
	)

Calculate [r,Vnl] (matrix_rv), r x [r,Vnl] (matrix_rxrv) or [rr,Vnl] (matrix_rrv) in AO basis. Reference point is required for the two latter options Update: Calculate rxVnlxr (matrix_rvr) and rxrxVnl + Vnlxrxr (matrix_rrv_vrr) in AO basis. Added in the first place for current correction in the VG formalism (first order wrt vector potential).

Parameters

qs_kind_set	...
sab_all	...
sap_ppnl	...
eps_ppnl	...
particle_set	...
cell	...
matrix_rv	...
matrix_rxrv	...
matrix_rrv	...
matrix_rvr	...
matrix_rrv_vrr	...
matrix_r_rxvr	...
matrix_rxvr_r	...
matrix_r_doublecom	...
pseudoatom	...
ref_point	...

Definition at line 437 of file commutator_rpnl.F.

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build_com_nl_mag()

subroutine, public commutator_rpnl::build_com_nl_mag	(	type(qs_kind_type), dimension(:), intent(in), pointer	qs_kind_set,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sab_all,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sap_ppnl,
		real(kind=dp), intent(in)	eps_ppnl,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		type(dbcsr_p_type), dimension(:), intent(in), pointer	matrix_mag_nl,
		real(kind=dp), dimension(3), intent(in), optional	refpoint,
		type(cell_type), intent(in), optional, pointer	cell
	)

calculate \sum_R_ps (R_ps - R_nu) x [V_nl, r] summing over all pseudized atoms R

Parameters

qs_kind_set	...
sab_all	...
sap_ppnl	...
eps_ppnl	...
particle_set	...
matrix_mag_nl	...
refpoint	...
cell	...

Definition at line 1537 of file commutator_rpnl.F.

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build_com_vnl_giao()

subroutine, public commutator_rpnl::build_com_vnl_giao	(	type(qs_kind_type), dimension(:), intent(in), pointer	qs_kind_set,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sab_all,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sap_ppnl,
		real(kind=dp), intent(in)	eps_ppnl,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		type(dbcsr_p_type), dimension(:, :), intent(inout), optional, pointer	matrix_rv,
		real(kind=dp), dimension(3), intent(in), optional	ref_point,
		type(cell_type), intent(in), optional, pointer	cell,
		logical	direction_or
	)

Calculate matrix_rv(gamma, delta) = < R^eta_gamma * Vnl * r_delta > for GIAOs.

Parameters

qs_kind_set	...
sab_all	...
sap_ppnl	...
eps_ppnl	...
particle_set	...
matrix_rv	...
ref_point	...
cell	...
direction_Or	If set to true: calculate Vnl * r_delta Otherwise calculate r_delta * Vnl

Definition at line 1776 of file commutator_rpnl.F.

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