stores some data used in construction of Kohn-Sham matrix More...

Data Fields
type(hfx_potential_type)	potential_parameter = hfx_potential_type()

type(hfx_screening_type)	screening_parameter = hfx_screening_type()

type(hfx_memory_type)	memory_parameter = hfx_memory_type()

type(hfx_periodic_type)	periodic_parameter = hfx_periodic_type()

type(hfx_load_balance_type)	load_balance_parameter = hfx_load_balance_type()

type(hfx_general_type)	general_parameter = hfx_general_type()

type(hfx_compression_type)	store_ints = hfx_compression_type()

type(hfx_compression_type)	store_forces = hfx_compression_type()

type(hfx_cell_type), dimension(:), pointer	neighbor_cells => NULL()

type(hfx_distribution), dimension(:), pointer	distribution_energy => NULL()

type(hfx_distribution), dimension(:), pointer	distribution_forces => NULL()

integer, dimension(:, :), pointer	is_assoc_atomic_block => NULL()

integer	number_of_p_entries = 0

type(hfx_basis_type), dimension(:), pointer	basis_parameter => NULL()

integer	n_rep_hf = 0

logical	b_first_load_balance_energy = .FALSE.

logical	b_first_load_balance_forces = .FALSE.

real(dp), dimension(:, :), pointer	full_ks_alpha => NULL()

real(dp), dimension(:, :), pointer	full_ks_beta => NULL()

type(cp_libint_t)	lib

type(hfx_basis_info_type)	basis_info = hfx_basis_info_type()

type(hfx_screen_coeff_type), dimension(:, :, :, :, :, :), pointer	screen_funct_coeffs_pgf => NULL()

type(hfx_screen_coeff_type), dimension(:, :, :, :, :, :), pointer	pair_dist_radii_pgf => NULL()

type(hfx_screen_coeff_type), dimension(:, :, :, :), pointer	screen_funct_coeffs_set => NULL()

type(hfx_screen_coeff_type), dimension(:, :), pointer	screen_funct_coeffs_kind => NULL()

logical	screen_funct_is_initialized = .FALSE.

type(hfx_p_kind), dimension(:), pointer	initial_p => NULL()

type(hfx_p_kind), dimension(:), pointer	initial_p_forces => NULL()

integer, dimension(:), pointer	map_atom_to_kind_atom => NULL()

type(hfx_2d_map), dimension(:), pointer	map_atoms_to_cpus => NULL()

integer, dimension(:, :), pointer	atomic_block_offset => NULL()

integer, dimension(:, :, :, :), pointer	set_offset => NULL()

integer, dimension(:), pointer	block_offset => NULL()

type(hfx_block_range_type), dimension(:), pointer	blocks => NULL()

type(hfx_task_list_type), dimension(:), pointer	task_list => NULL()

real(dp), dimension(:, :), pointer	pmax_atom => NULL()

real(dp), dimension(:, :), pointer	pmax_atom_forces => NULL()

type(cp_libint_t)	lib_deriv

real(dp), dimension(:, :), pointer	pmax_block => NULL()

logical, dimension(:, :), pointer	atomic_pair_list => NULL()

logical, dimension(:, :), pointer	atomic_pair_list_forces => NULL()

logical	do_hfx_ri = .FALSE.

type(hfx_ri_type), pointer	ri_data => NULL()

Detailed Description

stores some data used in construction of Kohn-Sham matrix

Parameters

potential_parameter	stores information on the potential (1/r, erfc(wr)/r
screening_parameter	stores screening infos such as epsilon
memory_parameter	stores infos on memory used for in-core calculations
periodic_parameter	stores information on how to apply pbc
load_balance_parameter	contains infos for Monte Carlo simulated annealing
general_paramter	at the moment stores the fraction of HF amount to be included
maxval_container	stores the maxvals in compressed form
maxval_cache	cache for maxvals in decompressed form
integral_containers	64 containers for compressed integrals
integral_caches	64 caches for decompressed integrals
neighbor_cells	manages handling of periodic cells
distribution_energy	stores information on parallelization of energy
distribution_forces	stores information on parallelization of forces
initial_p	stores the initial guess if requested
is_assoc_atomic_block	reflects KS sparsity
number_of_p_entries	Size of P matrix
n_rep_hf	Number of HFX replicas
b_first_load_balance_x	flag to indicate if it is enough just to update the distribution of the integrals
full_ks_x	full ks matrices
lib	libint type for eris
basis_info	contains information for basis sets
screen_funct_coeffs_pgf	pgf based near field screening coefficients
pair_dist_radii_pgf	pgf based radii coefficients of pair distributions
screen_funct_coeffs_set	set based near field screening coefficients
screen_funct_coeffs_kind	kind based near field screening coefficients
screen_funct_is_initialized	flag that indicates if the coefficients have already been fitted

History: 11.2006 created [Manuel Guidon] 02.2009 completely rewritten due to new screening

Author: Manuel Guidon

Definition at line 509 of file hfx_types.F.

Field Documentation

◆ potential_parameter

type(hfx_potential_type) hfx_types::hfx_type::potential_parameter = hfx_potential_type()

Definition at line 510 of file hfx_types.F.

◆ screening_parameter

type(hfx_screening_type) hfx_types::hfx_type::screening_parameter = hfx_screening_type()

Definition at line 511 of file hfx_types.F.

◆ memory_parameter

type(hfx_memory_type) hfx_types::hfx_type::memory_parameter = hfx_memory_type()

Definition at line 512 of file hfx_types.F.

◆ periodic_parameter

type(hfx_periodic_type) hfx_types::hfx_type::periodic_parameter = hfx_periodic_type()

Definition at line 513 of file hfx_types.F.

◆ load_balance_parameter

type(hfx_load_balance_type) hfx_types::hfx_type::load_balance_parameter = hfx_load_balance_type()

Definition at line 514 of file hfx_types.F.

◆ general_parameter

type(hfx_general_type) hfx_types::hfx_type::general_parameter = hfx_general_type()

Definition at line 515 of file hfx_types.F.

◆ store_ints

type(hfx_compression_type) hfx_types::hfx_type::store_ints = hfx_compression_type()

Definition at line 517 of file hfx_types.F.

◆ store_forces

type(hfx_compression_type) hfx_types::hfx_type::store_forces = hfx_compression_type()

Definition at line 518 of file hfx_types.F.

◆ neighbor_cells

type(hfx_cell_type), dimension(:), pointer hfx_types::hfx_type::neighbor_cells => NULL()

Definition at line 520 of file hfx_types.F.

◆ distribution_energy

type(hfx_distribution), dimension(:), pointer hfx_types::hfx_type::distribution_energy => NULL()

Definition at line 522 of file hfx_types.F.

◆ distribution_forces

type(hfx_distribution), dimension(:), pointer hfx_types::hfx_type::distribution_forces => NULL()

Definition at line 524 of file hfx_types.F.

◆ is_assoc_atomic_block

integer, dimension(:, :), pointer hfx_types::hfx_type::is_assoc_atomic_block => NULL()

Definition at line 526 of file hfx_types.F.

◆ number_of_p_entries

integer hfx_types::hfx_type::number_of_p_entries = 0

Definition at line 527 of file hfx_types.F.

◆ basis_parameter

type(hfx_basis_type), dimension(:), pointer hfx_types::hfx_type::basis_parameter => NULL()

Definition at line 528 of file hfx_types.F.

◆ n_rep_hf

integer hfx_types::hfx_type::n_rep_hf = 0

Definition at line 530 of file hfx_types.F.

◆ b_first_load_balance_energy

logical hfx_types::hfx_type::b_first_load_balance_energy = .FALSE.

Definition at line 531 of file hfx_types.F.

◆ b_first_load_balance_forces

logical hfx_types::hfx_type::b_first_load_balance_forces = .FALSE.

Definition at line 531 of file hfx_types.F.

◆ full_ks_alpha

real(dp), dimension(:, :), pointer hfx_types::hfx_type::full_ks_alpha => NULL()

Definition at line 533 of file hfx_types.F.

◆ full_ks_beta

real(dp), dimension(:, :), pointer hfx_types::hfx_type::full_ks_beta => NULL()

Definition at line 534 of file hfx_types.F.

◆ lib

type(cp_libint_t) hfx_types::hfx_type::lib

Definition at line 535 of file hfx_types.F.

◆ basis_info

type(hfx_basis_info_type) hfx_types::hfx_type::basis_info = hfx_basis_info_type()

Definition at line 536 of file hfx_types.F.

◆ screen_funct_coeffs_pgf

type(hfx_screen_coeff_type), dimension(:, :, :, :, :, :), pointer hfx_types::hfx_type::screen_funct_coeffs_pgf => NULL()

Definition at line 537 of file hfx_types.F.

◆ pair_dist_radii_pgf

type(hfx_screen_coeff_type), dimension(:, :, :, :, :, :), pointer hfx_types::hfx_type::pair_dist_radii_pgf => NULL()

Definition at line 537 of file hfx_types.F.

◆ screen_funct_coeffs_set

type(hfx_screen_coeff_type), dimension(:, :, :, :), pointer hfx_types::hfx_type::screen_funct_coeffs_set => NULL()

Definition at line 540 of file hfx_types.F.

◆ screen_funct_coeffs_kind

type(hfx_screen_coeff_type), dimension(:, :), pointer hfx_types::hfx_type::screen_funct_coeffs_kind => NULL()

Definition at line 542 of file hfx_types.F.

◆ screen_funct_is_initialized

logical hfx_types::hfx_type::screen_funct_is_initialized = .FALSE.

Definition at line 544 of file hfx_types.F.

◆ initial_p

type(hfx_p_kind), dimension(:), pointer hfx_types::hfx_type::initial_p => NULL()

Definition at line 545 of file hfx_types.F.

◆ initial_p_forces

type(hfx_p_kind), dimension(:), pointer hfx_types::hfx_type::initial_p_forces => NULL()

Definition at line 546 of file hfx_types.F.

◆ map_atom_to_kind_atom

integer, dimension(:), pointer hfx_types::hfx_type::map_atom_to_kind_atom => NULL()

Definition at line 547 of file hfx_types.F.

◆ map_atoms_to_cpus

type(hfx_2d_map), dimension(:), pointer hfx_types::hfx_type::map_atoms_to_cpus => NULL()

Definition at line 548 of file hfx_types.F.

◆ atomic_block_offset

integer, dimension(:, :), pointer hfx_types::hfx_type::atomic_block_offset => NULL()

Definition at line 549 of file hfx_types.F.

◆ set_offset

integer, dimension(:, :, :, :), pointer hfx_types::hfx_type::set_offset => NULL()

Definition at line 550 of file hfx_types.F.

◆ block_offset

integer, dimension(:), pointer hfx_types::hfx_type::block_offset => NULL()

Definition at line 551 of file hfx_types.F.

◆ blocks

type(hfx_block_range_type), dimension(:), pointer hfx_types::hfx_type::blocks => NULL()

Definition at line 552 of file hfx_types.F.

◆ task_list

type(hfx_task_list_type), dimension(:), pointer hfx_types::hfx_type::task_list => NULL()

Definition at line 554 of file hfx_types.F.

◆ pmax_atom

real(dp), dimension(:, :), pointer hfx_types::hfx_type::pmax_atom => NULL()

Definition at line 556 of file hfx_types.F.

◆ pmax_atom_forces

real(dp), dimension(:, :), pointer hfx_types::hfx_type::pmax_atom_forces => NULL()

Definition at line 556 of file hfx_types.F.

◆ lib_deriv

type(cp_libint_t) hfx_types::hfx_type::lib_deriv

Definition at line 557 of file hfx_types.F.

◆ pmax_block

real(dp), dimension(:, :), pointer hfx_types::hfx_type::pmax_block => NULL()

Definition at line 558 of file hfx_types.F.

◆ atomic_pair_list

logical, dimension(:, :), pointer hfx_types::hfx_type::atomic_pair_list => NULL()

Definition at line 559 of file hfx_types.F.

◆ atomic_pair_list_forces

logical, dimension(:, :), pointer hfx_types::hfx_type::atomic_pair_list_forces => NULL()

Definition at line 560 of file hfx_types.F.

◆ do_hfx_ri

logical hfx_types::hfx_type::do_hfx_ri = .FALSE.

Definition at line 561 of file hfx_types.F.

◆ ri_data

type(hfx_ri_type), pointer hfx_types::hfx_type::ri_data => NULL()

Definition at line 562 of file hfx_types.F.

The documentation for this type was generated from the following file:

hfx_types.F

Data Fields