Data Fields
real(kind=dp)	filter_eps = 0.0_dp

real(kind=dp)	filter_eps_2c = 0.0_dp

real(kind=dp)	filter_eps_storage = 0.0_dp

real(kind=dp)	filter_eps_mo = 0.0_dp

real(kind=dp)	eps_lanczos = 0.0_dp

real(kind=dp)	eps_pgf_orb = 0.0_dp

real(kind=dp)	eps_eigval = 0.0_dp

real(kind=dp)	kp_ri_range = 0.0_dp

real(kind=dp)	kp_image_range = 0.0_dp

real(kind=dp)	kp_bump_rad = 0.0_dp

integer	t2c_sqrt_order = 0

integer	max_iter_lanczos = 0

integer	flavor = 0

integer	unit_nr_dbcsr = -1

integer	unit_nr = -1

integer	min_bsize = 0

integer	max_bsize_mo = 0

integer	t2c_method = 0

integer	nelectron_total = 0

integer	input_flavor = 0

integer	ncell_ri = 0

integer	nimg = 0

integer	kp_stack_size = 0

integer	nimg_nze = 0

logical	check_2c_inv = .FALSE.

logical	calc_condnum = .FALSE.

type(libint_potential_type)	ri_metric = libint_potential_type()

type(libint_potential_type)	hfx_pot = libint_potential_type()

real(kind=dp)	eps_schwarz = 0.0_dp

real(kind=dp)	eps_schwarz_forces = 0.0_dp

logical	same_op = .FALSE.

type(dbt_pgrid_type), pointer	pgrid => NULL()

type(dbt_pgrid_type), pointer	pgrid_2d => NULL()

type(distribution_3d_type)	dist_3d = distribution_3d_type()

type(dbt_distribution_type)	dist

integer, dimension(:), allocatable	bsizes_ri

integer, dimension(:), allocatable	bsizes_ao

integer, dimension(:), allocatable	bsizes_ri_split

integer, dimension(:), allocatable	bsizes_ao_split

integer, dimension(:), allocatable	bsizes_ri_fit

integer, dimension(:), allocatable	bsizes_ao_fit

integer, dimension(:), allocatable	img_to_ri_cell

integer, dimension(:), allocatable	present_images

integer, dimension(:), allocatable	idx_to_img

integer, dimension(:), allocatable	img_to_idx

integer, dimension(:), allocatable	ri_cell_to_img

real(dp), dimension(:, :, :), allocatable	kp_cost

type(cp_1d_logical_p_type), dimension(:), allocatable	iatom_to_subgroup

type(dbt_type), dimension(:), allocatable	kp_t_3c_int

type(dbt_type), dimension(:, :), allocatable	rho_ao_t

type(dbt_type), dimension(:, :), allocatable	ks_t

type(dbt_type), dimension(:, :), allocatable	t_2c_inv

type(dbt_type), dimension(:, :), allocatable	t_2c_pot

type(dbcsr_type), dimension(:, :), allocatable	kp_mat_2c_pot

type(dbt_type), dimension(:, :), allocatable	t_2c_int

type(dbt_type), dimension(:, :), allocatable	t_3c_int_ctr_1

type(block_ind_type), dimension(:, :), allocatable	blk_indices

type(dbt_pgrid_type), pointer	pgrid_1 => NULL()

type(dbt_type), dimension(:, :), allocatable	t_3c_int_ctr_2

type(dbt_pgrid_type), pointer	pgrid_2 => NULL()

type(dbt_type), dimension(:, :), allocatable	t_3c_int_ctr_3

type(dbt_type), dimension(:, :, :), allocatable	t_3c_int_mo

type(dbt_type), dimension(:, :, :), allocatable	t_3c_ctr_ri

type(dbt_type), dimension(:, :, :), allocatable	t_3c_ctr_ks

type(dbt_type), dimension(:, :, :), allocatable	t_3c_ctr_ks_copy

type(section_vals_type), pointer	ri_section => NULL()

type(section_vals_type), pointer	hfx_section => NULL()

character(len=default_string_length)	orb_basis_type = ""

character(len=default_string_length)	ri_basis_type = ""

integer	n_mem_input = 0

integer	n_mem = 0

integer	n_mem_ri = 0

integer	n_mem_flavor_switch = 0

integer, dimension(:), allocatable	starts_array_mem_block

integer, dimension(:), allocatable	ends_array_mem_block

integer, dimension(:), allocatable	starts_array_mem

integer, dimension(:), allocatable	ends_array_mem

integer, dimension(:), allocatable	starts_array_ri_mem_block

integer, dimension(:), allocatable	ends_array_ri_mem_block

integer, dimension(:), allocatable	starts_array_ri_mem

integer, dimension(:), allocatable	ends_array_ri_mem

integer(int_8)	dbcsr_nflop = 0_int_8

real(dp)	dbcsr_time = 0.0_dp

integer	num_pe = 0

type(hfx_compression_type), dimension(:, :), allocatable	store_3c

Detailed Description

Definition at line 371 of file hfx_types.F.

Field Documentation

◆ filter_eps

real(kind=dp) hfx_types::hfx_ri_type::filter_eps = 0.0_dp

Definition at line 373 of file hfx_types.F.

◆ filter_eps_2c

real(kind=dp) hfx_types::hfx_ri_type::filter_eps_2c = 0.0_dp

Definition at line 373 of file hfx_types.F.

◆ filter_eps_storage

real(kind=dp) hfx_types::hfx_ri_type::filter_eps_storage = 0.0_dp

Definition at line 373 of file hfx_types.F.

◆ filter_eps_mo

real(kind=dp) hfx_types::hfx_ri_type::filter_eps_mo = 0.0_dp

Definition at line 373 of file hfx_types.F.

◆ eps_lanczos

real(kind=dp) hfx_types::hfx_ri_type::eps_lanczos = 0.0_dp

Definition at line 373 of file hfx_types.F.

◆ eps_pgf_orb

real(kind=dp) hfx_types::hfx_ri_type::eps_pgf_orb = 0.0_dp

Definition at line 373 of file hfx_types.F.

◆ eps_eigval

real(kind=dp) hfx_types::hfx_ri_type::eps_eigval = 0.0_dp

Definition at line 373 of file hfx_types.F.

◆ kp_ri_range

real(kind=dp) hfx_types::hfx_ri_type::kp_ri_range = 0.0_dp

Definition at line 373 of file hfx_types.F.

◆ kp_image_range

real(kind=dp) hfx_types::hfx_ri_type::kp_image_range = 0.0_dp

Definition at line 373 of file hfx_types.F.

◆ kp_bump_rad

real(kind=dp) hfx_types::hfx_ri_type::kp_bump_rad = 0.0_dp

Definition at line 373 of file hfx_types.F.

◆ t2c_sqrt_order

integer hfx_types::hfx_ri_type::t2c_sqrt_order = 0

Definition at line 376 of file hfx_types.F.

◆ max_iter_lanczos

integer hfx_types::hfx_ri_type::max_iter_lanczos = 0

Definition at line 376 of file hfx_types.F.

◆ flavor

integer hfx_types::hfx_ri_type::flavor = 0

Definition at line 376 of file hfx_types.F.

◆ unit_nr_dbcsr

integer hfx_types::hfx_ri_type::unit_nr_dbcsr = -1

Definition at line 376 of file hfx_types.F.

◆ unit_nr

integer hfx_types::hfx_ri_type::unit_nr = -1

Definition at line 376 of file hfx_types.F.

◆ min_bsize

integer hfx_types::hfx_ri_type::min_bsize = 0

Definition at line 376 of file hfx_types.F.

◆ max_bsize_mo

integer hfx_types::hfx_ri_type::max_bsize_mo = 0

Definition at line 376 of file hfx_types.F.

◆ t2c_method

integer hfx_types::hfx_ri_type::t2c_method = 0

Definition at line 376 of file hfx_types.F.

◆ nelectron_total

integer hfx_types::hfx_ri_type::nelectron_total = 0

Definition at line 376 of file hfx_types.F.

◆ input_flavor

integer hfx_types::hfx_ri_type::input_flavor = 0

Definition at line 376 of file hfx_types.F.

◆ ncell_ri

integer hfx_types::hfx_ri_type::ncell_ri = 0

Definition at line 376 of file hfx_types.F.

◆ nimg

integer hfx_types::hfx_ri_type::nimg = 0

Definition at line 376 of file hfx_types.F.

◆ kp_stack_size

integer hfx_types::hfx_ri_type::kp_stack_size = 0

Definition at line 376 of file hfx_types.F.

◆ nimg_nze

integer hfx_types::hfx_ri_type::nimg_nze = 0

Definition at line 376 of file hfx_types.F.

◆ check_2c_inv

logical hfx_types::hfx_ri_type::check_2c_inv = .FALSE.

Definition at line 379 of file hfx_types.F.

◆ calc_condnum

logical hfx_types::hfx_ri_type::calc_condnum = .FALSE.

Definition at line 379 of file hfx_types.F.

◆ ri_metric

type(libint_potential_type) hfx_types::hfx_ri_type::ri_metric = libint_potential_type()

Definition at line 381 of file hfx_types.F.

◆ hfx_pot

type(libint_potential_type) hfx_types::hfx_ri_type::hfx_pot = libint_potential_type()

Definition at line 384 of file hfx_types.F.

◆ eps_schwarz

real(kind=dp) hfx_types::hfx_ri_type::eps_schwarz = 0.0_dp

Definition at line 385 of file hfx_types.F.

◆ eps_schwarz_forces

real(kind=dp) hfx_types::hfx_ri_type::eps_schwarz_forces = 0.0_dp

Definition at line 386 of file hfx_types.F.

◆ same_op

logical hfx_types::hfx_ri_type::same_op = .FALSE.

Definition at line 388 of file hfx_types.F.

◆ pgrid

type(dbt_pgrid_type), pointer hfx_types::hfx_ri_type::pgrid => NULL()

Definition at line 391 of file hfx_types.F.

◆ pgrid_2d

type(dbt_pgrid_type), pointer hfx_types::hfx_ri_type::pgrid_2d => NULL()

Definition at line 392 of file hfx_types.F.

◆ dist_3d

type(distribution_3d_type) hfx_types::hfx_ri_type::dist_3d = distribution_3d_type()

Definition at line 395 of file hfx_types.F.

◆ dist

type(dbt_distribution_type) hfx_types::hfx_ri_type::dist

Definition at line 396 of file hfx_types.F.

◆ bsizes_ri

integer, dimension(:), allocatable hfx_types::hfx_ri_type::bsizes_ri

Definition at line 399 of file hfx_types.F.

◆ bsizes_ao

integer, dimension(:), allocatable hfx_types::hfx_ri_type::bsizes_ao

Definition at line 399 of file hfx_types.F.

◆ bsizes_ri_split

integer, dimension(:), allocatable hfx_types::hfx_ri_type::bsizes_ri_split

Definition at line 399 of file hfx_types.F.

◆ bsizes_ao_split

integer, dimension(:), allocatable hfx_types::hfx_ri_type::bsizes_ao_split

Definition at line 399 of file hfx_types.F.

◆ bsizes_ri_fit

integer, dimension(:), allocatable hfx_types::hfx_ri_type::bsizes_ri_fit

Definition at line 399 of file hfx_types.F.

◆ bsizes_ao_fit

integer, dimension(:), allocatable hfx_types::hfx_ri_type::bsizes_ao_fit

Definition at line 399 of file hfx_types.F.

◆ img_to_ri_cell

integer, dimension(:), allocatable hfx_types::hfx_ri_type::img_to_ri_cell

Definition at line 403 of file hfx_types.F.

◆ present_images

integer, dimension(:), allocatable hfx_types::hfx_ri_type::present_images

Definition at line 403 of file hfx_types.F.

◆ idx_to_img

integer, dimension(:), allocatable hfx_types::hfx_ri_type::idx_to_img

Definition at line 403 of file hfx_types.F.

◆ img_to_idx

integer, dimension(:), allocatable hfx_types::hfx_ri_type::img_to_idx

Definition at line 403 of file hfx_types.F.

◆ ri_cell_to_img

integer, dimension(:), allocatable hfx_types::hfx_ri_type::ri_cell_to_img

Definition at line 403 of file hfx_types.F.

◆ kp_cost

real(dp), dimension(:, :, :), allocatable hfx_types::hfx_ri_type::kp_cost

Definition at line 407 of file hfx_types.F.

◆ iatom_to_subgroup

type(cp_1d_logical_p_type), dimension(:), allocatable hfx_types::hfx_ri_type::iatom_to_subgroup

Definition at line 410 of file hfx_types.F.

◆ kp_t_3c_int

type(dbt_type), dimension(:), allocatable hfx_types::hfx_ri_type::kp_t_3c_int

Definition at line 413 of file hfx_types.F.

◆ rho_ao_t

type(dbt_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::rho_ao_t

Definition at line 419 of file hfx_types.F.

◆ ks_t

type(dbt_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::ks_t

Definition at line 419 of file hfx_types.F.

◆ t_2c_inv

type(dbt_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::t_2c_inv

Definition at line 422 of file hfx_types.F.

◆ t_2c_pot

type(dbt_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::t_2c_pot

Definition at line 423 of file hfx_types.F.

◆ kp_mat_2c_pot

type(dbcsr_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::kp_mat_2c_pot

Definition at line 426 of file hfx_types.F.

◆ t_2c_int

type(dbt_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::t_2c_int

Definition at line 429 of file hfx_types.F.

◆ t_3c_int_ctr_1

type(dbt_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::t_3c_int_ctr_1

Definition at line 432 of file hfx_types.F.

◆ blk_indices

type(block_ind_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::blk_indices

Definition at line 433 of file hfx_types.F.

◆ pgrid_1

type(dbt_pgrid_type), pointer hfx_types::hfx_ri_type::pgrid_1 => NULL()

Definition at line 434 of file hfx_types.F.

◆ t_3c_int_ctr_2

type(dbt_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::t_3c_int_ctr_2

Definition at line 437 of file hfx_types.F.

◆ pgrid_2

type(dbt_pgrid_type), pointer hfx_types::hfx_ri_type::pgrid_2 => NULL()

Definition at line 438 of file hfx_types.F.

◆ t_3c_int_ctr_3

type(dbt_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::t_3c_int_ctr_3

Definition at line 441 of file hfx_types.F.

◆ t_3c_int_mo

type(dbt_type), dimension(:, :, :), allocatable hfx_types::hfx_ri_type::t_3c_int_mo

Definition at line 444 of file hfx_types.F.

◆ t_3c_ctr_ri

type(dbt_type), dimension(:, :, :), allocatable hfx_types::hfx_ri_type::t_3c_ctr_ri

Definition at line 445 of file hfx_types.F.

◆ t_3c_ctr_ks

type(dbt_type), dimension(:, :, :), allocatable hfx_types::hfx_ri_type::t_3c_ctr_ks

Definition at line 446 of file hfx_types.F.

◆ t_3c_ctr_ks_copy

type(dbt_type), dimension(:, :, :), allocatable hfx_types::hfx_ri_type::t_3c_ctr_ks_copy

Definition at line 447 of file hfx_types.F.

◆ ri_section

type(section_vals_type), pointer hfx_types::hfx_ri_type::ri_section => NULL()

Definition at line 452 of file hfx_types.F.

◆ hfx_section

type(section_vals_type), pointer hfx_types::hfx_ri_type::hfx_section => NULL()

Definition at line 452 of file hfx_types.F.

◆ orb_basis_type

character(len=default_string_length) hfx_types::hfx_ri_type::orb_basis_type = ""

Definition at line 455 of file hfx_types.F.

◆ ri_basis_type

character(len=default_string_length) hfx_types::hfx_ri_type::ri_basis_type = ""

Definition at line 455 of file hfx_types.F.

◆ n_mem_input

integer hfx_types::hfx_ri_type::n_mem_input = 0

Definition at line 458 of file hfx_types.F.

◆ n_mem

integer hfx_types::hfx_ri_type::n_mem = 0

Definition at line 458 of file hfx_types.F.

◆ n_mem_ri

integer hfx_types::hfx_ri_type::n_mem_ri = 0

Definition at line 458 of file hfx_types.F.

◆ n_mem_flavor_switch

integer hfx_types::hfx_ri_type::n_mem_flavor_switch = 0

Definition at line 458 of file hfx_types.F.

◆ starts_array_mem_block

integer, dimension(:), allocatable hfx_types::hfx_ri_type::starts_array_mem_block

Definition at line 461 of file hfx_types.F.

◆ ends_array_mem_block

integer, dimension(:), allocatable hfx_types::hfx_ri_type::ends_array_mem_block

Definition at line 461 of file hfx_types.F.

◆ starts_array_mem

integer, dimension(:), allocatable hfx_types::hfx_ri_type::starts_array_mem

Definition at line 462 of file hfx_types.F.

◆ ends_array_mem

integer, dimension(:), allocatable hfx_types::hfx_ri_type::ends_array_mem

Definition at line 462 of file hfx_types.F.

◆ starts_array_ri_mem_block

integer, dimension(:), allocatable hfx_types::hfx_ri_type::starts_array_ri_mem_block

Definition at line 464 of file hfx_types.F.

◆ ends_array_ri_mem_block

integer, dimension(:), allocatable hfx_types::hfx_ri_type::ends_array_ri_mem_block

Definition at line 464 of file hfx_types.F.

◆ starts_array_ri_mem

integer, dimension(:), allocatable hfx_types::hfx_ri_type::starts_array_ri_mem

Definition at line 465 of file hfx_types.F.

◆ ends_array_ri_mem

integer, dimension(:), allocatable hfx_types::hfx_ri_type::ends_array_ri_mem

Definition at line 465 of file hfx_types.F.

◆ dbcsr_nflop

integer(int_8) hfx_types::hfx_ri_type::dbcsr_nflop = 0_int_8

Definition at line 467 of file hfx_types.F.

◆ dbcsr_time

real(dp) hfx_types::hfx_ri_type::dbcsr_time = 0.0_dp

Definition at line 468 of file hfx_types.F.

◆ num_pe

integer hfx_types::hfx_ri_type::num_pe = 0

Definition at line 469 of file hfx_types.F.

◆ store_3c

type(hfx_compression_type), dimension(:, :), allocatable hfx_types::hfx_ri_type::store_3c

Definition at line 470 of file hfx_types.F.

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

hfx_types.F

Data Fields

Detailed Description

Field Documentation

◆ filter_eps

◆ filter_eps_2c

◆ filter_eps_storage

◆ filter_eps_mo

◆ eps_lanczos

◆ eps_pgf_orb

◆ eps_eigval

◆ kp_ri_range

◆ kp_image_range

◆ kp_bump_rad

◆ t2c_sqrt_order

◆ max_iter_lanczos

◆ flavor

◆ unit_nr_dbcsr

◆ unit_nr

◆ min_bsize

◆ max_bsize_mo

◆ t2c_method

◆ nelectron_total

◆ input_flavor

◆ ncell_ri

◆ nimg

◆ kp_stack_size

◆ nimg_nze

◆ check_2c_inv

◆ calc_condnum

◆ ri_metric

◆ hfx_pot

◆ eps_schwarz

◆ eps_schwarz_forces

◆ same_op

◆ pgrid

◆ pgrid_2d

◆ dist_3d

◆ dist

◆ bsizes_ri

◆ bsizes_ao

◆ bsizes_ri_split

◆ bsizes_ao_split

◆ bsizes_ri_fit

◆ bsizes_ao_fit

◆ img_to_ri_cell

◆ present_images

◆ idx_to_img

◆ img_to_idx

◆ ri_cell_to_img

◆ kp_cost

◆ iatom_to_subgroup

◆ kp_t_3c_int

◆ rho_ao_t

◆ ks_t

◆ t_2c_inv

◆ t_2c_pot

◆ kp_mat_2c_pot

◆ t_2c_int

◆ t_3c_int_ctr_1

◆ blk_indices

◆ pgrid_1

◆ t_3c_int_ctr_2

◆ pgrid_2

◆ t_3c_int_ctr_3

◆ t_3c_int_mo

◆ t_3c_ctr_ri

◆ t_3c_ctr_ks

◆ t_3c_ctr_ks_copy

◆ ri_section

◆ hfx_section

◆ orb_basis_type

◆ ri_basis_type

◆ n_mem_input

◆ n_mem

◆ n_mem_ri

◆ n_mem_flavor_switch

◆ starts_array_mem_block

◆ ends_array_mem_block

◆ starts_array_mem

◆ ends_array_mem