Types and set/get functions for HFX. More...

Data Types
type	hfx_potential_type
type	hfx_screening_type
type	hfx_memory_type
type	hfx_load_balance_type
type	hfx_general_type
type	hfx_cell_type
type	hfx_distribution
type	pair_list_element_type
type	pair_set_list_type
type	pair_list_type
type	hfx_cache_type
type	hfx_container_type
type	hfx_basis_type
type	hfx_basis_info_type
type	hfx_screen_coeff_type
type	hfx_p_kind
type	hfx_2d_map
type	hfx_pgf_list
type	hfx_pgf_product_list
type	hfx_block_range_type
type	hfx_task_list_type
type	hfx_compression_type
type	block_ind_type
type	hfx_ri_type
type	hfx_type
	stores some data used in construction of Kohn-Sham matrix More...

Functions/Subroutines
subroutine, public	hfx_create (x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
	This routine allocates and initializes all types in hfx_data
subroutine, public	hfx_ri_init (ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
	...
subroutine, public	hfx_ri_release (ri_data, write_stats)
	...
subroutine, public	hfx_create_basis_types (basis_parameter, basis_info, qs_kind_set, basis_type)
	This routine allocates and initializes the basis_info and basis_parameter types
subroutine, public	hfx_release_basis_types (basis_parameter)
	...
subroutine, public	parse_memory_section (memory_parameter, hf_sub_section, storage_id, i_thread, n_threads, para_env, irep, skip_disk, skip_in_core_forces)
	Parses the memory section
subroutine, public	hfx_release (x_data)
	This routine deallocates all data structures
subroutine, public	hfx_create_neighbor_cells (x_data, pbc_shells, cell, i_thread, nkp_grid)
	This routine computes the neighbor cells that are taken into account in periodic runs
subroutine, public	hfx_init_container (container, memory_usage, do_disk_storage)
	This routine deletes all list entries in a container in order to deallocate the memory.
subroutine, public	hfx_set_distr_energy (ptr_to_distr, x_data)
	This routine stores the data obtained from the load balance routine for the energy
subroutine, public	hfx_set_distr_forces (ptr_to_distr, x_data)
	This routine stores the data obtained from the load balance routine for the forces
subroutine, public	hfx_reset_memory_usage_counter (memory_parameter, subtr_size_mb)
	resets the maximum memory usage for a HFX calculation subtracting all relevant buffers from the input MAX_MEM value and add 10% of safety margin
subroutine, public	dealloc_containers (data, memory_usage)
	...
subroutine, public	alloc_containers (data, bin_size)
	...
subroutine, public	compare_hfx_sections (hfx_section1, hfx_section2, is_identical, same_except_frac)
	Compares the non-technical parts of two HFX input section and check whether they are the same Ignore things that would not change results (MEMORY, LOAD_BALANCE).

Variables
integer, parameter, public	max_atom_block = 32
integer, parameter, public	max_images = 27
real(dp), parameter, public	log_zero = -1000.0_dp
real(dp), parameter, public	powell_min_log = -20.0_dp
real(kind=dp), dimension(0:10), parameter, public	mul_fact = [1.0_dp, 1.1781_dp, 1.3333_dp, 1.4726_dp, 1.6000_dp, 1.7181_dp, 1.8286_dp, 1.9328_dp, 2.0317_dp, 2.1261_dp, 2.2165_dp]
integer, save, public	init_t_c_g0_lmax = -1

Detailed Description

Types and set/get functions for HFX.

History: 04.2008 created [Manuel Guidon] 05.2019 Moved erfc_cutoff to common/mathlib (A. Bussy) 10.2025 Added gcc from basis_parameter and hfx_library option

Author: Manuel Guidon

Function/Subroutine Documentation

◆ hfx_create()

subroutine, public hfx_types::hfx_create	(	type(hfx_type), dimension(:, :), pointer	x_data,
		type(mp_para_env_type)	para_env,
		type(section_vals_type), pointer	hfx_section,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(dft_control_type), pointer	dft_control,
		type(cell_type), pointer	cell,
		character(len=*), optional	orb_basis,
		character(len=*), optional	ri_basis,
		integer, optional	nelectron_total,
		integer, dimension(3), optional	nkp_grid )

This routine allocates and initializes all types in hfx_data

Parameters

x_data	contains all relevant data structures for hfx runs
para_env	...
hfx_section	input section
atomic_kind_set	...
qs_kind_set	...
particle_set	...
dft_control	...
cell	...
orb_basis	...
ri_basis	...
nelectron_total	...
nkp_grid	...

History: 09.2007 created [Manuel Guidon] 01.2024 pushed basis set decision outside of routine, keeps default as orb_basis = "ORB" and ri_basis = "AUX_FIT" No more ADMM references!

Author: Manuel Guidon

Note

All POINTERS and ALLOCATABLES are allocated, even if their size is unknown at invocation time

Definition at line 604 of file hfx_types.F.

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◆ hfx_ri_init()

subroutine, public hfx_types::hfx_ri_init	(	type(hfx_ri_type), intent(inout)	ri_data,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(mp_para_env_type)	para_env )

...

Parameters

ri_data	...
qs_kind_set	...
particle_set	...
atomic_kind_set	...
para_env	...

Definition at line 1271 of file hfx_types.F.

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◆ hfx_ri_release()

subroutine, public hfx_types::hfx_ri_release	(	type(hfx_ri_type), intent(inout)	ri_data,
		logical, optional	write_stats )

...

Parameters

ri_data	...
write_stats	...

Definition at line 1528 of file hfx_types.F.

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◆ hfx_create_basis_types()

subroutine, public hfx_types::hfx_create_basis_types	(	type(hfx_basis_type), dimension(:), pointer	basis_parameter,
		type(hfx_basis_info_type)	basis_info,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		character(len=*)	basis_type )

This routine allocates and initializes the basis_info and basis_parameter types

Parameters

basis_parameter	...
basis_info	...
qs_kind_set	...
basis_type	...

History: 07.2011 refactored

Definition at line 1718 of file hfx_types.F.

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◆ hfx_release_basis_types()

subroutine, public hfx_types::hfx_release_basis_types ( type(hfx_basis_type), dimension(:), pointer basis_parameter )

...

Parameters

basis_parameter ...

Definition at line 1846 of file hfx_types.F.

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◆ parse_memory_section()

subroutine, public hfx_types::parse_memory_section	(	type(hfx_memory_type)	memory_parameter,
		type(section_vals_type), pointer	hf_sub_section,
		integer, intent(out), optional	storage_id,
		integer, intent(in), optional	i_thread,
		integer, intent(in), optional	n_threads,
		type(mp_para_env_type), optional	para_env,
		integer, intent(in), optional	irep,
		logical, intent(in)	skip_disk,
		logical, intent(in)	skip_in_core_forces )

Parses the memory section

Parameters

memory_parameter	...
hf_sub_section	...
storage_id	...
i_thread	...
n_threads	...
para_env	...
irep	...
skip_disk	...
skip_in_core_forces	...

Definition at line 1877 of file hfx_types.F.

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◆ hfx_release()

subroutine, public hfx_types::hfx_release ( type(hfx_type), dimension(:, :), pointer x_data )

This routine deallocates all data structures

Parameters

x_data contains all relevant data structures for hfx runs

History: 09.2007 created [Manuel Guidon]

Author: Manuel Guidon

Definition at line 1970 of file hfx_types.F.

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◆ hfx_create_neighbor_cells()

subroutine, public hfx_types::hfx_create_neighbor_cells	(	type(hfx_type), pointer	x_data,
		integer, intent(inout)	pbc_shells,
		type(cell_type), pointer	cell,
		integer, intent(in)	i_thread,
		integer, dimension(3), optional	nkp_grid )

This routine computes the neighbor cells that are taken into account in periodic runs

Parameters

x_data	contains all relevant data structures for hfx runs
pbc_shells	number of shells taken into account
cell	cell
i_thread	current thread ID
nkp_grid	...

History: 09.2007 created [Manuel Guidon]

Author: Manuel Guidon

Definition at line 2119 of file hfx_types.F.

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◆ hfx_init_container()

subroutine, public hfx_types::hfx_init_container	(	type(hfx_container_type)	container,
		integer	memory_usage,
		logical	do_disk_storage )

This routine deletes all list entries in a container in order to deallocate the memory.

Parameters

container	container that contains the compressed elements
memory_usage	...
do_disk_storage	...

History: 10.2007 created [Manuel Guidon]

Author: Manuel Guidon

Definition at line 2597 of file hfx_types.F.

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◆ hfx_set_distr_energy()

subroutine, public hfx_types::hfx_set_distr_energy	(	type(hfx_distribution), dimension(:), pointer	ptr_to_distr,
		type(hfx_type), pointer	x_data )

This routine stores the data obtained from the load balance routine for the energy

Parameters

ptr_to_distr	contains data to store
x_data	contains all relevant data structures for hfx runs

History: 09.2007 created [Manuel Guidon]

Author: Manuel Guidon

Definition at line 2642 of file hfx_types.F.

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◆ hfx_set_distr_forces()

subroutine, public hfx_types::hfx_set_distr_forces	(	type(hfx_distribution), dimension(:), pointer	ptr_to_distr,
		type(hfx_type), pointer	x_data )

This routine stores the data obtained from the load balance routine for the forces

Parameters

ptr_to_distr	contains data to store
x_data	contains all relevant data structures for hfx runs

History: 09.2007 created [Manuel Guidon]

Author: Manuel Guidon

Definition at line 2662 of file hfx_types.F.

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◆ hfx_reset_memory_usage_counter()

subroutine, public hfx_types::hfx_reset_memory_usage_counter	(	type(hfx_memory_type)	memory_parameter,
		integer(int_8), intent(in)	subtr_size_mb )

resets the maximum memory usage for a HFX calculation subtracting all relevant buffers from the input MAX_MEM value and add 10% of safety margin

Parameters

memory_parameter	Memory information
subtr_size_mb	size of buffers in MiB

History: 02.2009 created [Manuel Guidon]

Author: Manuel Guidon

Definition at line 2683 of file hfx_types.F.

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◆ dealloc_containers()

subroutine, public hfx_types::dealloc_containers	(	type(hfx_compression_type)	data,
		integer	memory_usage )

...

Parameters

DATA	...
memory_usage	...

Definition at line 2956 of file hfx_types.F.

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◆ alloc_containers()

subroutine, public hfx_types::alloc_containers	(	type(hfx_compression_type)	data,
		integer, intent(in)	bin_size )

...

Parameters

DATA	...
bin_size	...

Definition at line 2988 of file hfx_types.F.

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◆ compare_hfx_sections()

subroutine, public hfx_types::compare_hfx_sections	(	type(section_vals_type), pointer	hfx_section1,
		type(section_vals_type), pointer	hfx_section2,
		logical, intent(out)	is_identical,
		logical, intent(out), optional	same_except_frac )

Compares the non-technical parts of two HFX input section and check whether they are the same Ignore things that would not change results (MEMORY, LOAD_BALANCE).

Parameters

hfx_section1	...
hfx_section2	...
is_identical	...
same_except_frac	...

Returns: ...

Definition at line 3035 of file hfx_types.F.

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Variable Documentation

◆ max_atom_block

integer, parameter, public hfx_types::max_atom_block = 32

Definition at line 119 of file hfx_types.F.

◆ max_images

integer, parameter, public hfx_types::max_images = 27

Definition at line 120 of file hfx_types.F.

◆ log_zero

real(dp), parameter, public hfx_types::log_zero = -1000.0_dp

Definition at line 121 of file hfx_types.F.

◆ powell_min_log

real(dp), parameter, public hfx_types::powell_min_log = -20.0_dp

Definition at line 122 of file hfx_types.F.

◆ mul_fact

real(kind=dp), dimension(0:10), parameter, public hfx_types::mul_fact = [1.0_dp, 1.1781_dp, 1.3333_dp, 1.4726_dp, 1.6000_dp, 1.7181_dp, 1.8286_dp, 1.9328_dp, 2.0317_dp, 2.1261_dp, 2.2165_dp]

Definition at line 123 of file hfx_types.F.

◆ init_t_c_g0_lmax

integer, save, public hfx_types::init_t_c_g0_lmax = -1

Definition at line 136 of file hfx_types.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ hfx_create()

◆ hfx_ri_init()

◆ hfx_ri_release()

◆ hfx_create_basis_types()

◆ hfx_release_basis_types()

◆ parse_memory_section()

◆ hfx_release()

◆ hfx_create_neighbor_cells()

◆ hfx_init_container()

◆ hfx_set_distr_energy()

◆ hfx_set_distr_forces()

◆ hfx_reset_memory_usage_counter()

◆ dealloc_containers()

◆ alloc_containers()

◆ compare_hfx_sections()

Variable Documentation

◆ max_atom_block

◆ max_images

◆ log_zero

◆ powell_min_log

◆ mul_fact

◆ init_t_c_g0_lmax