qs_rho_atom_methods Module Reference

Functions/Subroutines
subroutine, public	calculate_rho_atom (para_env, rho_atom_set, qs_kind, atom_list, natom, nspins, tot_rho1_h, tot_rho1_s)
	...
subroutine, public	calculate_rho_atom_coeff (qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
	...
subroutine, public	init_rho_atom (rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
	...
subroutine, public	allocate_rho_atom_internals (rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
	...

Function/Subroutine Documentation

calculate_rho_atom()

subroutine, public qs_rho_atom_methods::calculate_rho_atom	(	type(mp_para_env_type), pointer	para_env,
		type(rho_atom_type), dimension(:), pointer	rho_atom_set,
		type(qs_kind_type), intent(in)	qs_kind,
		integer, dimension(:), intent(in)	atom_list,
		integer, intent(in)	natom,
		integer, intent(in)	nspins,
		real(dp), dimension(:), intent(inout)	tot_rho1_h,
		real(dp), dimension(:), intent(inout)	tot_rho1_s
	)

...

Parameters

para_env	...
rho_atom_set	...
qs_kind	...
atom_list	...
natom	...
nspins	...
tot_rho1_h	...
tot_rho1_s	...

Definition at line 101 of file qs_rho_atom_methods.F.

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calculate_rho_atom_coeff()

subroutine, public qs_rho_atom_methods::calculate_rho_atom_coeff	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(*)	rho_ao,
		type(rho_atom_type), dimension(:), pointer	rho_atom_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(oce_matrix_type), pointer	oce,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

qs_env	QuickStep environment (accessed components: atomic_kind_set, dft_controlnimages, dft_controlnspins, kpointscell_to_index)
rho_ao	density matrix in atomic basis set
rho_atom_set	...
qs_kind_set	list of QuickStep kinds
oce	one-centre expansion coefficients
sab	neighbour pair list
para_env	parallel environment

History

Add OpenMP [Apr 2016, EPCC] Use automatic arrays [Sep 2016, M Tucker] Allow for external non-default kind_set, oce and sab [Dec 2019, A Bussy]

Note

Consider to declare 'rho_ao' dummy argument as a pointer to the two-dimensional (1:nspins, 1:nimages) set of matrices.

Definition at line 419 of file qs_rho_atom_methods.F.

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init_rho_atom()

subroutine, public qs_rho_atom_methods::init_rho_atom	(	type(rho_atom_type), dimension(:), pointer	rho_atom_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(dft_control_type), pointer	dft_control,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

rho_atom_set	the type to initialize
atomic_kind_set	list of atomic kinds
qs_kind_set	the kind set from which to take quantum numbers and basis info
dft_control	DFT control type
para_env	parallel environment

History:

• Generalised by providing the rho_atom_set and the qs_kind_set 12.2019 (A.Bussy)

Definition at line 753 of file qs_rho_atom_methods.F.

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allocate_rho_atom_internals()

subroutine, public qs_rho_atom_methods::allocate_rho_atom_internals	(	type(rho_atom_type), dimension(:), pointer	rho_atom_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(dft_control_type), pointer	dft_control,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

rho_atom_set	...
atomic_kind_set	list of atomic kinds
qs_kind_set	the kind set from which to take quantum numbers and basis info
dft_control	DFT control type
para_env	parallel environment

Definition at line 915 of file qs_rho_atom_methods.F.

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