Data Types
type	fb_atomic_halo_list_obj
	defines a fb_atomic_halo_list object More...

type	fb_atomic_halo_obj
	defines a fb_atomic_halo object More...

Functions/Subroutines
subroutine, public	fb_atomic_halo_release (atomic_halo)
	Releases an fb_atomic_halo object.

subroutine, public	fb_atomic_halo_nullify (atomic_halo)
	Nullifies a fb_atomic_halo object, note that it does not release the original object. This procedure is used to nullify the pointer contained in the object which is used to associate to the actual object content.

logical function, public	fb_atomic_halo_has_data (atomic_halo)
	Checks if a fb_atomic_halo object is associated with an actual data content or not.

subroutine, public	fb_atomic_halo_create (atomic_halo)
	Creates and initialises an empty fb_atomic_halo object.

subroutine, public	fb_atomic_halo_init (atomic_halo)
	Initialises an fb_atomic_halo object, and makes it empty.

subroutine, public	fb_atomic_halo_get (atomic_halo, owner_atom, owner_id_in_halo, natoms, nelectrons, halo_atoms, sorted, cost)
	Gets attributes from a fb_atomic_halo object, one should only access the data content in a fb_atomic_halo outside this module via this procedure.

subroutine, public	fb_atomic_halo_set (atomic_halo, owner_atom, owner_id_in_halo, natoms, nelectrons, halo_atoms, sorted, cost)
	Sets attributes in a fb_atomic_halo object, one should only set the data content in a fb_atomic_halo from outside this module via this procedure.

subroutine, public	fb_atomic_halo_sort (atomic_halo)
	Sort the list of atomic indices in the halo in ascending order. The atomic_halo must not be empty.

subroutine, public	fb_atomic_halo_atom_global2halo (atomic_halo, iatom_global, iatom_halo, found)
	Given a global atomic index, convert it to its index in a given atomic halo, if found. The atomic_halo object must already have been sorted.

integer function, public	fb_atomic_halo_nelectrons_estimate_z (atomic_halo, particle_set)
	Estimates the total number of electrons in a halo using atomic numbers.

real(kind=dp) function, public	fb_atomic_halo_cost (atomic_halo, particle_set, qs_kind_set)
	Estimates the computational cost with respect to the filter matrix calculation associated to an atomic halo. Given the bottle neck of the filter matrix generation will be the diagoanlisation of the atomic matrices (each consists of atoms in an atomic halo), the cost can be estimated by counting the total number of contracted gaussians in the halo.

subroutine, public	fb_atomic_halo_build_halo_atoms (owner_atom, particle_set, cell, pair_radii, halo_atoms, nhalo_atoms, owner_id_in_halo)
	Builds halo atoms for a given (owner) atom.

subroutine, public	fb_atomic_halo_list_release (atomic_halos)
	Releases an fb_atomic_halo_list object.

subroutine, public	fb_atomic_halo_list_nullify (atomic_halos)
	Nullifies a fb_atomic_halo_list object, note that it does not release the original object. This procedure is used to nullify the pointer contained in the object which is used to associate to the actual object content.

logical function, public	fb_atomic_halo_list_has_data (atomic_halos)
	Checks if a fb_atomic_halo_list object is associated with an actual data content or not.

subroutine, public	fb_atomic_halo_list_associate (a, b)
	Associates one fb_atomic_halo_list object to another.

subroutine, public	fb_atomic_halo_list_create (atomic_halos)
	Creates and initialises an empty fb_atomic_halo_list object.

subroutine, public	fb_atomic_halo_list_get (atomic_halos, nhalos, max_nhalos, halos)
	Gets attributes from an fb_atomic_halo_list object, one should only access the data content in a fb_atomic_halo_list outside this module via this procedure.

subroutine, public	fb_atomic_halo_list_set (atomic_halos, nhalos, max_nhalos, halos)
	Sets attributes from an fb_atomic_halo_list object, one should only set the data content in a fb_atomic_halo_list outside this module via this procedure.

subroutine, public	fb_atomic_halo_list_write_info (atomic_halos, para_env, scf_section)
	Writes out the atomic halo list summary, no detailed neighbour lists, just average, min and max number of halo atoms in the halo list.

pure subroutine, public	fb_build_pair_radii (rcut, nkinds, pair_radii)
	Builds the required pair_radii array required for building the halo atoms from a given set of cut off radii.

Function/Subroutine Documentation

◆ fb_atomic_halo_release()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_release ( type(fb_atomic_halo_obj), intent(inout) atomic_halo )

Releases an fb_atomic_halo object.

Parameters

atomic_halo the fb_atomic_halo object, its content must not be UNDEFINED, and the subroutine does nothing if the content points to NULL

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 129 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_nullify()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_nullify ( type(fb_atomic_halo_obj), intent(inout) atomic_halo )

Nullifies a fb_atomic_halo object, note that it does not release the original object. This procedure is used to nullify the pointer contained in the object which is used to associate to the actual object content.

Parameters

atomic_halo the fb_atomic_halo object

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 154 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_has_data()

logical function, public qs_fb_atomic_halo_types::fb_atomic_halo_has_data ( type(fb_atomic_halo_obj), intent(in) atomic_halo )

Checks if a fb_atomic_halo object is associated with an actual data content or not.

Parameters

atomic_halo the fb_atomic_halo object

Returns: ...

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 180 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_create()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_create ( type(fb_atomic_halo_obj), intent(inout) atomic_halo )

Creates and initialises an empty fb_atomic_halo object.

Parameters

atomic_halo the fb_atomic_halo object, its content must be NULL and cannot be UNDEFINED

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 193 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_init()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_init ( type(fb_atomic_halo_obj), intent(inout) atomic_halo )

Initialises an fb_atomic_halo object, and makes it empty.

Parameters

atomic_halo the fb_atomic_halo object, its content must not be NULL or UNDEFINED

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 213 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_get()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_get	(	type(fb_atomic_halo_obj), intent(in)	atomic_halo,
		integer, intent(out), optional	owner_atom,
		integer, intent(out), optional	owner_id_in_halo,
		integer, intent(out), optional	natoms,
		integer, intent(out), optional	nelectrons,
		integer, dimension(:), optional, pointer	halo_atoms,
		logical, intent(out), optional	sorted,
		real(kind=dp), intent(out), optional	cost
	)

Gets attributes from a fb_atomic_halo object, one should only access the data content in a fb_atomic_halo outside this module via this procedure.

Parameters

atomic_halo	the fb_atomic_halo object, its content must not be NULL or UNDEFINED
owner_atom	[OPTIONAL]: if present, outputs atmic_haloobjowner_atom
owner_id_in_halo	...
natoms	[OPTIONAL]: if present, outputs atomic_haloobjnatoms
nelectrons	[OPTIONAL]: if present, outputs atomic_haloobjnelectrons
halo_atoms	[OPTIONAL]: if present, outputs pointer atomic_haloobjhalo_atoms
sorted	[OPTIONAL]: if present, outputs atomic_haloobjsorted
cost	[OPTIONAL]: if present, outputs atomic_haloobjcost

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 245 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_set()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_set	(	type(fb_atomic_halo_obj), intent(inout)	atomic_halo,
		integer, intent(in), optional	owner_atom,
		integer, intent(in), optional	owner_id_in_halo,
		integer, intent(in), optional	natoms,
		integer, intent(in), optional	nelectrons,
		integer, dimension(:), optional, pointer	halo_atoms,
		logical, intent(in), optional	sorted,
		real(kind=dp), intent(in), optional	cost
	)

Sets attributes in a fb_atomic_halo object, one should only set the data content in a fb_atomic_halo from outside this module via this procedure.

Parameters

atomic_halo	the fb_atomic_halo object, its content must not be NULL or UNDEFINED
owner_atom	[OPTIONAL]: if present, sets atmic_haloobjowner_atom = owner_atom
owner_id_in_halo	...
natoms	[OPTIONAL]: if present, sets atomic_haloobjnatoms = natoms
nelectrons	[OPTIONAL]: if present, sets atomic_haloobjnelectrons = nelectrons
halo_atoms	[OPTIONAL]: if present, reallocates atomic_haloobjhalo_atoms to the size of halo_atoms, and copies contents of halo_atoms to atomic_haloobjhalo_atoms
sorted	[OPTIONAL]: if present, sets atomic_haloobjsorted = sorted
cost	[OPTIONAL]: if present, sets atomic_haloobjcost = cost

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 288 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_sort()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_sort ( type(fb_atomic_halo_obj), intent(inout) atomic_halo )

Sort the list of atomic indices in the halo in ascending order. The atomic_halo must not be empty.

Parameters

atomic_halo the atomic_halo object

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 325 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_atom_global2halo()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_atom_global2halo	(	type(fb_atomic_halo_obj), intent(in)	atomic_halo,
		integer, intent(in)	iatom_global,
		integer, intent(out)	iatom_halo,
		logical, intent(out)	found
	)

Given a global atomic index, convert it to its index in a given atomic halo, if found. The atomic_halo object must already have been sorted.

Parameters

atomic_halo	the atomic_halo object
iatom_global	the global atomic index
iatom_halo	the atomic index inside the halo
found	returns true if given atom is in the halo, otherwise false

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 348 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_nelectrons_estimate_z()

integer function, public qs_fb_atomic_halo_types::fb_atomic_halo_nelectrons_estimate_z	(	type(fb_atomic_halo_obj), intent(in)	atomic_halo,
		type(particle_type), dimension(:), intent(in)	particle_set
	)

Estimates the total number of electrons in a halo using atomic numbers.

Parameters

atomic_halo	the atomic_halo object
particle_set	an array of cp2k particle set objects (this gives atomic information)

Returns: estimate of electron number

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 384 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_cost()

real(kind=dp) function, public qs_fb_atomic_halo_types::fb_atomic_halo_cost	(	type(fb_atomic_halo_obj), intent(in)	atomic_halo,
		type(particle_type), dimension(:), intent(in)	particle_set,
		type(qs_kind_type), dimension(:), intent(in)	qs_kind_set
	)

Estimates the computational cost with respect to the filter matrix calculation associated to an atomic halo. Given the bottle neck of the filter matrix generation will be the diagoanlisation of the atomic matrices (each consists of atoms in an atomic halo), the cost can be estimated by counting the total number of contracted gaussians in the halo.

Parameters

atomic_halo	: the atomic_halo object in question
particle_set	: an array of cp2k particle set objects, this provides atomic information
qs_kind_set	: cp2k qs_kind objects, provides information on the number of contracted gaussian functions each kind has

Returns: : computation cost w.r.t. the filter matrix calculation for this atomic halo

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 421 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_build_halo_atoms()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_build_halo_atoms	(	integer, intent(in)	owner_atom,
		type(particle_type), dimension(:), intent(in)	particle_set,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:, :), intent(in)	pair_radii,
		integer, dimension(:), pointer	halo_atoms,
		integer, intent(out)	nhalo_atoms,
		integer, intent(out)	owner_id_in_halo
	)

Builds halo atoms for a given (owner) atom.

Parameters

owner_atom	: the atom the halo is going to be built for
particle_set	: an array of cp2k particle set objects, this provides atomic information
cell	: cp2k cell object, used for resolving periodic boundary conditions
pair_radii	: 2D array storing interaction radii between two kinds
halo_atoms	: must be NULL pointer on input, and outputs an array of halo atoms corresponding to the owner atom
nhalo_atoms	: outputs number of halo atoms
owner_id_in_halo	: the index of the owner atom in the halo_atoms list

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 459 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_list_release()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_list_release ( type(fb_atomic_halo_list_obj), intent(inout) atomic_halos )

Releases an fb_atomic_halo_list object.

Parameters

atomic_halos the fb_atomic_halo object, its content must not be UNDEFINED, and does nothing if it is NULL

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 522 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_list_nullify()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_list_nullify ( type(fb_atomic_halo_list_obj), intent(inout) atomic_halos )

Nullifies a fb_atomic_halo_list object, note that it does not release the original object. This procedure is used to nullify the pointer contained in the object which is used to associate to the actual object content.

Parameters

atomic_halos the fb_atomic_halo_list object

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 548 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_list_has_data()

logical function, public qs_fb_atomic_halo_types::fb_atomic_halo_list_has_data ( type(fb_atomic_halo_list_obj), intent(in) atomic_halos )

Checks if a fb_atomic_halo_list object is associated with an actual data content or not.

Parameters

atomic_halos the fb_atomic_halo_list object

Returns: ...

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 561 of file qs_fb_atomic_halo_types.F.

◆ fb_atomic_halo_list_associate()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_list_associate	(	type(fb_atomic_halo_list_obj), intent(out)	a,
		type(fb_atomic_halo_list_obj), intent(in)	b
	)

Associates one fb_atomic_halo_list object to another.

Parameters

a	the fb_atomic_halo_list object to be associated
b	the fb_atomic_halo_list object that a is to be associated to

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 574 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_list_create()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_list_create ( type(fb_atomic_halo_list_obj), intent(inout) atomic_halos )

Creates and initialises an empty fb_atomic_halo_list object.

Parameters

atomic_halos the fb_atomic_halo object, its content must not be NULL or UNDEFINED

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 587 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_list_get()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_list_get	(	type(fb_atomic_halo_list_obj), intent(in)	atomic_halos,
		integer, intent(out), optional	nhalos,
		integer, intent(out), optional	max_nhalos,
		type(fb_atomic_halo_obj), dimension(:), optional, pointer	halos
	)

Gets attributes from an fb_atomic_halo_list object, one should only access the data content in a fb_atomic_halo_list outside this module via this procedure.

Parameters

atomic_halos	the fb_atomic_halo object, its content must not be NULL or UNDEFINED
nhalos	[OPTIONAL]: if present, gives nhalos = atomic_halosobjnhalos
max_nhalos	[OPTIONAL]: if present, gives max_nhalos = atomic_halosobjmax_nhalos
halos	[OPTIONAL]: if present, gives halos => atomic_halosobjhalos

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 631 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_list_set()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_list_set	(	type(fb_atomic_halo_list_obj), intent(inout)	atomic_halos,
		integer, intent(in), optional	nhalos,
		integer, intent(in), optional	max_nhalos,
		type(fb_atomic_halo_obj), dimension(:), optional, pointer	halos
	)

Sets attributes from an fb_atomic_halo_list object, one should only set the data content in a fb_atomic_halo_list outside this module via this procedure.

Parameters

atomic_halos	the fb_atomic_halo object, its content must not be NULL or UNDEFINED
nhalos	[OPTIONAL]: if present, sets atomic_halosobjnhalos = nhalos
max_nhalos	[OPTIONAL]: if present, sets atomic_halosobjmax_nhalos = max_nhalos
halos	[OPTIONAL]: if present, reallocates atomic_halosobjhalos to the size of halos

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 655 of file qs_fb_atomic_halo_types.F.

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◆ fb_atomic_halo_list_write_info()

subroutine, public qs_fb_atomic_halo_types::fb_atomic_halo_list_write_info	(	type(fb_atomic_halo_list_obj), intent(in)	atomic_halos,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	scf_section
	)

Writes out the atomic halo list summary, no detailed neighbour lists, just average, min and max number of halo atoms in the halo list.

Parameters

atomic_halos	: the fb_atomic_halo object
para_env	: pointer to a para_env_type object containing MPI info
scf_section	: pointer to the scf input section

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 755 of file qs_fb_atomic_halo_types.F.

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◆ fb_build_pair_radii()

pure subroutine, public qs_fb_atomic_halo_types::fb_build_pair_radii	(	real(kind=dp), dimension(:), intent(in)	rcut,
		integer, intent(in)	nkinds,
		real(kind=dp), dimension(:, :), intent(out)	pair_radii
	)

Builds the required pair_radii array required for building the halo atoms from a given set of cut off radii.

Parameters

rcut	: rcut(ikind) is the cutoff radii for determining the halo corresponding to atomic kind ikind
nkinds	: total number of atomic kinds in rcut
pair_radii	: output array pair_radii(ikind,jkind) gives the corresponding interaction range between a pair of atoms of kinds ikind and jkind

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 825 of file qs_fb_atomic_halo_types.F.

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Data Types

Functions/Subroutines

Function/Subroutine Documentation

◆ fb_atomic_halo_release()

◆ fb_atomic_halo_nullify()

◆ fb_atomic_halo_has_data()

◆ fb_atomic_halo_create()

◆ fb_atomic_halo_init()

◆ fb_atomic_halo_get()

◆ fb_atomic_halo_set()

◆ fb_atomic_halo_sort()

◆ fb_atomic_halo_atom_global2halo()

◆ fb_atomic_halo_nelectrons_estimate_z()

◆ fb_atomic_halo_cost()

◆ fb_atomic_halo_build_halo_atoms()

◆ fb_atomic_halo_list_release()

◆ fb_atomic_halo_list_nullify()

◆ fb_atomic_halo_list_has_data()

◆ fb_atomic_halo_list_associate()

◆ fb_atomic_halo_list_create()

◆ fb_atomic_halo_list_get()

◆ fb_atomic_halo_list_set()

◆ fb_atomic_halo_list_write_info()

◆ fb_build_pair_radii()