hfx_types.F File Reference

#include "./base/base_uses.f90"

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

Modules
module	hfx_types
	Types and set/get functions for HFX.

Macros
#define	CACHE_SIZE   1024
#define	BITS_MAX_VAL   6

Functions/Subroutines
subroutine, public	hfx_types::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_types::hfx_ri_init (ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
	...
subroutine, public	hfx_types::hfx_ri_release (ri_data, write_stats)
	...
subroutine, public	hfx_types::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_types::hfx_release_basis_types (basis_parameter)
	...
subroutine, public	hfx_types::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_types::hfx_release (x_data)
	This routine deallocates all data structures
subroutine, public	hfx_types::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_types::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_types::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_types::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_types::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	hfx_types::dealloc_containers (data, memory_usage)
	...
subroutine, public	hfx_types::alloc_containers (data, bin_size)
	...
subroutine, public	hfx_types::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	hfx_types::max_atom_block = 32
integer, parameter, public	hfx_types::max_images = 27
real(dp), parameter, public	hfx_types::log_zero = -1000.0_dp
real(dp), parameter, public	hfx_types::powell_min_log = -20.0_dp
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/)
integer, save, public	hfx_types::init_t_c_g0_lmax = -1

Macro Definition Documentation

CACHE_SIZE

#define CACHE_SIZE   1024

BITS_MAX_VAL

#define BITS_MAX_VAL   6