bem_coulomb_fmm_types

Coulomb FMM コアで共有する型定義。

Uses

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Variables

Type	Visibility	Attributes		Name		Initial
real(kind=dp),	public,	parameter	::	inv_sqrt_pi	=	0.56418958354775628695d0
real(kind=dp),	public,	parameter	::	periodic_operator_proxy_shell_scale	=	1.5_dp
real(kind=dp),	public,	parameter	::	periodic_operator_source_radius_ratio	=	0.4_dp
real(kind=dp),	public,	parameter	::	periodic_operator_target_radius_ratio	=	0.5_dp

Derived Types

type, public :: fmm_options_type

Components

Type	Visibility		Name		Initial
real(kind=dp),	public	::	theta	=	0.5d0
integer(kind=i32),	public	::	leaf_max	=	16_i32
integer(kind=i32),	public	::	order	=	4_i32
logical,	public	::	near_field_single	=	.false.	Panel sources only: keep the per-leaf near-field tables in single precision (relative to the leaf center) and sum them with the single-precision SIMD kernel. Off by default; results then differ at the 1e-6 level.
real(kind=dp),	public	::	softening	=	0.0d0
logical,	public	::	use_periodic2	=	.false.
character(len=16),	public	::	periodic_far_correction	=	'none'
integer(kind=i32),	public	::	periodic_axes(2)	=	0_i32
real(kind=dp),	public	::	periodic_len(2)	=	0.0d0
integer(kind=i32),	public	::	periodic_image_layers	=	1_i32
real(kind=dp),	public	::	periodic_ewald_alpha	=	0.0d0
integer(kind=i32),	public	::	periodic_ewald_layers	=	4_i32
character(len=256),	public	::	periodic_cache_dir	=	''
real(kind=dp),	public	::	periodic_generation_tolerance	=	1.0d-8
integer(kind=i32),	public	::	periodic_operator_source_cells(3)	=	-1_i32	cached_kneq0 の遠方補正が使う source セルと target anchor の box 格子の各軸の分割数。負なら box と周期長から自動で選ぶ（anchor は半対角線が短い周期長の 0.5 倍以下、source は 0.4 倍以下になるほぼ立方体のセルで、 source の分割数は anchor の 2^k 倍）。粗いと作成は速いが、粒子層の高さが周期長に近いとき非零モードに面平均が漏れる。
integer(kind=i32),	public	::	periodic_operator_anchor_cells(3)	=	-1_i32
real(kind=dp),	public	::	target_box_min(3)	=	0.0d0
real(kind=dp),	public	::	target_box_max(3)	=	0.0d0
type(mpi_context),	public	::	mpi			cached_kneq0 の root operator を rank で分担して作るときの MPI 文脈。呼び出し側（runtime）が渡す。既定は単一 rank で、collective は何もしない（C ABI・テスト・非 MPI build）。

type, public :: periodic2_ewald_data_type

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	ready	=	.false.
integer(kind=i32),	public		::	axis1	=	0_i32
integer(kind=i32),	public		::	axis2	=	0_i32
integer(kind=i32),	public		::	axis_free	=	0_i32
integer(kind=i32),	public		::	nimg	=	0_i32
integer(kind=i32),	public		::	img_outer	=	0_i32
integer(kind=i32),	public		::	kmax	=	0_i32
real(kind=dp),	public		::	alpha	=	0.0d0
real(kind=dp),	public		::	soft2	=	0.0d0
real(kind=dp),	public		::	cell_area	=	0.0d0
real(kind=dp),	public		::	k0_pref	=	0.0d0
integer(kind=i32),	public		::	screen_count	=	0_i32
integer(kind=i32),	public		::	inner_count	=	0_i32
integer(kind=i32),	public		::	k_count	=	0_i32
real(kind=dp),	public,	allocatable	::	screen_shift1(:)
real(kind=dp),	public,	allocatable	::	screen_shift2(:)
real(kind=dp),	public,	allocatable	::	inner_shift1(:)
real(kind=dp),	public,	allocatable	::	inner_shift2(:)
real(kind=dp),	public,	allocatable	::	k1(:)
real(kind=dp),	public,	allocatable	::	k2(:)
real(kind=dp),	public,	allocatable	::	kmag(:)
real(kind=dp),	public,	allocatable	::	karg0(:)
real(kind=dp),	public,	allocatable	::	kpref1(:)
real(kind=dp),	public,	allocatable	::	kpref2(:)
real(kind=dp),	public,	allocatable	::	kprefz(:)

type, public :: fmm_plan_type

Components

Type	Visibility	Attributes		Name		Initial
type(fmm_options_type),	public		::	options	=	fmm_options_type()
logical,	public		::	sources_ready	=	.false.	Options, `src_pos` and `panel_geometry` are set; enough for exact-direct evaluation.
logical,	public		::	built	=	.false.	Tree, interaction lists and operators are built as well (implies `sources_ready`).
integer(kind=i32),	public		::	nsrc	=	0_i32
integer(kind=i32),	public		::	ncoef	=	0_i32
integer(kind=i32),	public		::	nderiv	=	0_i32
integer(kind=i32),	public,	allocatable	::	alpha(:,:)
integer(kind=i32),	public,	allocatable	::	alpha_degree(:)
real(kind=dp),	public,	allocatable	::	alpha_factorial(:)
real(kind=dp),	public,	allocatable	::	alpha_sign(:)
integer(kind=i32),	public,	allocatable	::	alpha_map(:,:,:)
integer(kind=i32),	public,	allocatable	::	alpha_plus_axis(:,:)
integer(kind=i32),	public,	allocatable	::	deriv_alpha(:,:)
integer(kind=i32),	public,	allocatable	::	deriv_degree(:)
real(kind=dp),	public,	allocatable	::	deriv_factorial(:)
integer(kind=i32),	public,	allocatable	::	deriv_map(:,:,:)
integer(kind=i32),	public,	allocatable	::	alpha_beta_deriv_idx(:,:)
integer(kind=i32),	public		::	eval_term_count	=	0_i32
integer(kind=i32),	public,	allocatable	::	eval_exp(:,:)
integer(kind=i32),	public,	allocatable	::	eval_deriv_idx(:,:)
real(kind=dp),	public,	allocatable	::	eval_inv_factorial(:)
real(kind=dp),	public,	allocatable	::	src_pos(:,:)
logical,	public		::	panel_source	=	.false.
type(panel_geometry_type),	public,	allocatable	::	panel_geometry(:)
integer(kind=i32),	public		::	max_node	=	0_i32
integer(kind=i32),	public		::	nnode	=	0_i32
integer(kind=i32),	public		::	node_max_depth	=	0_i32
integer(kind=i32),	public,	allocatable	::	elem_order(:)
integer(kind=i32),	public,	allocatable	::	node_start(:)
integer(kind=i32),	public,	allocatable	::	node_count(:)
integer(kind=i32),	public,	allocatable	::	child_count(:)
integer(kind=i32),	public,	allocatable	::	child_idx(:,:)
integer(kind=i32),	public,	allocatable	::	child_octant(:,:)
integer(kind=i32),	public,	allocatable	::	node_depth(:)
integer(kind=i32),	public,	allocatable	::	node_level_start(:)
integer(kind=i32),	public,	allocatable	::	node_level_nodes(:)
real(kind=dp),	public,	allocatable	::	node_center(:,:)
real(kind=dp),	public,	allocatable	::	node_half_size(:,:)
real(kind=dp),	public,	allocatable	::	node_radius(:)
logical,	public		::	target_tree_ready	=	.false.
integer(kind=i32),	public		::	target_max_node	=	0_i32
integer(kind=i32),	public		::	target_nnode	=	0_i32
integer(kind=i32),	public		::	target_node_max_depth	=	0_i32
integer(kind=i32),	public,	allocatable	::	target_child_count(:)
integer(kind=i32),	public,	allocatable	::	target_child_idx(:,:)
integer(kind=i32),	public,	allocatable	::	target_child_octant(:,:)
integer(kind=i32),	public,	allocatable	::	target_node_depth(:)
integer(kind=i32),	public,	allocatable	::	target_level_start(:)
integer(kind=i32),	public,	allocatable	::	target_level_nodes(:)
real(kind=dp),	public,	allocatable	::	target_node_center(:,:)
real(kind=dp),	public,	allocatable	::	target_node_half_size(:,:)
real(kind=dp),	public,	allocatable	::	target_node_radius(:)
integer(kind=i32),	public		::	nsource_leaf	=	0_i32
integer(kind=i32),	public,	allocatable	::	source_leaf_nodes(:)
integer(kind=i32),	public		::	nleaf	=	0_i32
integer(kind=i32),	public,	allocatable	::	leaf_nodes(:)
integer(kind=i32),	public,	allocatable	::	leaf_slot_of_node(:)
integer(kind=i32),	public,	allocatable	::	near_start(:)
integer(kind=i32),	public,	allocatable	::	near_nodes(:)
integer(kind=i32),	public,	allocatable	::	near_source_start(:)
integer(kind=i32),	public,	allocatable	::	near_source_idx(:)
real(kind=dp),	public,	allocatable	::	near_source_shift1(:)
real(kind=dp),	public,	allocatable	::	near_source_shift2(:)
real(kind=dp),	public,	allocatable	::	near_vx(:,:)			Panel sources only: the near-field panels in `near_source_idx` order as translated component arrays (vertex x/y/z per vertex, normal, edge lengths, outward edge normals per component, area), so a point evaluation reads its leaf's panels without gathering them from `panel_geometry`.
real(kind=dp),	public,	allocatable	::	near_vy(:,:)			Panel sources only: the near-field panels in `near_source_idx` order as translated component arrays (vertex x/y/z per vertex, normal, edge lengths, outward edge normals per component, area), so a point evaluation reads its leaf's panels without gathering them from `panel_geometry`.
real(kind=dp),	public,	allocatable	::	near_vz(:,:)			Panel sources only: the near-field panels in `near_source_idx` order as translated component arrays (vertex x/y/z per vertex, normal, edge lengths, outward edge normals per component, area), so a point evaluation reads its leaf's panels without gathering them from `panel_geometry`.
real(kind=dp),	public,	allocatable	::	near_nx(:)
real(kind=dp),	public,	allocatable	::	near_ny(:)
real(kind=dp),	public,	allocatable	::	near_nz(:)
real(kind=dp),	public,	allocatable	::	near_edge(:,:)
real(kind=dp),	public,	allocatable	::	near_ox(:,:)
real(kind=dp),	public,	allocatable	::	near_oy(:,:)
real(kind=dp),	public,	allocatable	::	near_oz(:,:)
real(kind=dp),	public,	allocatable	::	near_area(:)
real(kind=sp),	public,	allocatable	::	near_sp_vx(:,:)			Single-precision counterparts used when options%near_field_single: vertices relative to the leaf center.
real(kind=sp),	public,	allocatable	::	near_sp_vy(:,:)			Single-precision counterparts used when options%near_field_single: vertices relative to the leaf center.
real(kind=sp),	public,	allocatable	::	near_sp_vz(:,:)			Single-precision counterparts used when options%near_field_single: vertices relative to the leaf center.
real(kind=sp),	public,	allocatable	::	near_sp_nx(:)
real(kind=sp),	public,	allocatable	::	near_sp_ny(:)
real(kind=sp),	public,	allocatable	::	near_sp_nz(:)
real(kind=sp),	public,	allocatable	::	near_sp_edge(:,:)
real(kind=sp),	public,	allocatable	::	near_sp_ox(:,:)
real(kind=sp),	public,	allocatable	::	near_sp_oy(:,:)
real(kind=sp),	public,	allocatable	::	near_sp_oz(:,:)
real(kind=sp),	public,	allocatable	::	near_sp_area(:)
real(kind=dp),	public,	allocatable	::	near_leaf_center(:,:)
integer(kind=i32),	public		::	m2l_pair_count	=	0_i32
integer(kind=i32),	public		::	m2l_build_count	=	0_i32
integer(kind=i32),	public		::	m2l_visit_count	=	0_i32
integer(kind=i32),	public,	allocatable	::	m2l_target_nodes(:)
integer(kind=i32),	public,	allocatable	::	m2l_source_nodes(:)
integer(kind=i32),	public,	allocatable	::	m2l_shift_idx1(:)
integer(kind=i32),	public,	allocatable	::	m2l_shift_idx2(:)
integer(kind=i32),	public,	allocatable	::	m2l_target_start(:)
integer(kind=i32),	public,	allocatable	::	m2l_pair_order(:)
integer(kind=i32),	public,	allocatable	::	source_parent_of(:)
integer(kind=i32),	public,	allocatable	::	parent_of(:)
integer(kind=i32),	public,	allocatable	::	m2m_term_count(:)
integer(kind=i32),	public,	allocatable	::	m2m_alpha_list(:,:)
integer(kind=i32),	public,	allocatable	::	m2m_delta_list(:,:)
integer(kind=i32),	public,	allocatable	::	l2l_term_count(:)
integer(kind=i32),	public,	allocatable	::	l2l_gamma_list(:,:)
integer(kind=i32),	public,	allocatable	::	l2l_delta_list(:,:)
real(kind=dp),	public,	allocatable	::	shift_axis1(:)
real(kind=dp),	public,	allocatable	::	shift_axis2(:)
type(periodic2_ewald_data_type),	public		::	periodic_ewald
logical,	public		::	periodic_root_operator_ready	=	.false.
integer(kind=i32),	public		::	periodic_root_target_count	=	0_i32	遠方補正の (target anchor, source cell) 組の数。anchor は box を各軸 periodic_operator_anchor_cells に分けた格子で、適応木とは独立に点評価で参照する。operator は panel を含む source cell だけを持ち、組 k = (slot-1)*anchor_count + anchor で並ぶ。slot は periodic_operator_cell_slot(cell)、 0 のセルは operator を持たない（線源を置けない）。
integer(kind=i32),	public		::	periodic_operator_anchor_count	=	0_i32
integer(kind=i32),	public		::	periodic_operator_anchor_cells(3)	=	0_i32
integer(kind=i32),	public		::	periodic_operator_source_cells(3)	=	0_i32
real(kind=dp),	public		::	periodic_anchor_half(3)	=	0.0_dp
real(kind=dp),	public		::	periodic_source_half(3)	=	0.0_dp
real(kind=dp),	public,	allocatable	::	periodic_anchor_center(:,:)
integer(kind=i32),	public		::	periodic_operator_built_count	=	0_i32
integer(kind=i32),	public,	allocatable	::	periodic_operator_cell_slot(:)
integer(kind=i32),	public,	allocatable	::	periodic_operator_cells(:)
integer(kind=i32),	public		::	periodic_operator_new_cell_count	=	0_i32	今回の初期化で新たに作った source cell の数（cache にあったセルは数えない）。
integer(kind=i32),	public		::	periodic_root_source_count	=	0_i32
integer(kind=i32),	public,	allocatable	::	periodic_source_cell(:)
real(kind=dp),	public,	allocatable	::	periodic_source_center(:,:)
real(kind=dp),	public,	allocatable	::	periodic_source_p2m_basis(:,:)
real(kind=dp),	public,	allocatable	::	periodic_root_operator(:,:,:)
logical,	public		::	periodic_cache_hit	=	.false.
integer(kind=i32),	public		::	periodic_operator_build_count	=	0_i32
integer(kind=i32),	public		::	periodic_qr_preparation_count	=	0_i32
integer(kind=i32),	public		::	periodic_operator_local_target_count	=	0_i32
integer(kind=i32),	public		::	periodic_operator_thread_count	=	0_i32
integer(kind=i32),	public		::	periodic_operator_class_count	=	0_i32
integer(kind=i64),	public		::	periodic_operator_ewald_evaluation_count	=	0_i64
character(len=16),	public		::	periodic_cache_fingerprint	=	''
character(len=512),	public		::	periodic_cache_path	=	''
logical,	public		::	periodic_k0_ready	=	.false.
integer(kind=i32),	public		::	periodic_k0_free_axis	=	0_i32
type(periodic_zero_mode_plan_type),	public		::	periodic_k0_plan
type(periodic_shell_mean_plan_type),	public		::	periodic_shell_mean			有限画像殻の面平均のうち、対称な平均場を除いた滑らかな残り（cached_kneq0 で実行時に引く）。
real(kind=dp),	public,	allocatable	::	m2l_deriv(:,:)
real(kind=dp),	public,	allocatable	::	source_p2m_basis(:,:)
real(kind=dp),	public,	allocatable	::	source_shift_monomial(:,:)
real(kind=dp),	public,	allocatable	::	target_shift_monomial(:,:)

type, public :: fmm_state_type

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	ready	=	.false.
integer(kind=i32),	public		::	update_count	=	0_i32
real(kind=dp),	public,	pointer	::	src_q(:)	=>	null()
real(kind=dp),	public,	pointer	::	multipole(:,:)	=>	null()
real(kind=dp),	public,	pointer	::	local(:,:)	=>	null()
integer(kind=i32),	public,	pointer	::	multipole_active(:)	=>	null()
integer(kind=i32),	public,	pointer	::	local_active(:)	=>	null()
real(kind=dp),	public,	allocatable	::	periodic_multipole(:,:)
real(kind=dp),	public,	allocatable	::	anchor_local(:,:)			遠方補正の anchor ごとの局所展開。点評価で、点を含む anchor の展開を葉の局所展開に加える。
integer(kind=i32),	public,	allocatable	::	anchor_local_active(:)
type(periodic_zero_mode_state_type),	public		::	periodic_k0_state
type(periodic_shell_mean_state_type),	public		::	periodic_shell_mean_state

Functions

public pure function periodic_source_proxy_half_size(half) result(proxy_half)

Expand all box faces by the same padding, with proxy corner radius = scale * cell half diagonal.

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	half(3)

Return Value real(kind=dp), (3)

Subroutines

public subroutine reset_periodic2_ewald_data(data)

periodic2 Ewald 用の補助データを初期状態へ戻す。 intent(out) deallocates every allocatable component and applies the type's default values.

Arguments

Type	Intent	Optional	Attributes		Name
type(periodic2_ewald_data_type),	intent(out)			::	data	リセット対象の補助データ。

public subroutine reset_fmm_plan(plan)

FMM plan を初期状態へ戻す。 The plan owns only allocatable storage (no pointers), so intent(out) deallocates every component and applies the type's default values; there is no second list of fields to keep in sync.

Arguments

Type	Intent	Optional	Attributes		Name
type(fmm_plan_type),	intent(out)			::	plan	リセット対象の FMM plan。

public subroutine initialize_fmm_state(state)

FMM state のポインタ成分を未関連状態へ初期化する。

Arguments

Type	Intent	Optional	Attributes		Name
type(fmm_state_type),	intent(inout)			::	state	初期化対象の FMM state。

public subroutine reset_fmm_state(state)

FMM state を初期状態へ戻す。

Arguments

Type	Intent	Optional	Attributes		Name
type(fmm_state_type),	intent(inout)			::	state	リセット対象の FMM state。

bem_coulomb_fmm_types Module

Contents

Variables

Derived Types

Functions

Subroutines

Uses

Used by

Variables

Derived Types

type, public :: fmm_options_type

Components

type, public :: periodic2_ewald_data_type

Components

type, public :: fmm_plan_type

Components

type, public :: fmm_state_type

Components

Functions

public pure function periodic_source_proxy_half_size(half) result(proxy_half)

Arguments

Return Value real(kind=dp), (3)

Subroutines

public subroutine reset_periodic2_ewald_data(data)

Arguments

public subroutine reset_fmm_plan(plan)

Arguments

public subroutine initialize_fmm_state(state)

Arguments

public subroutine reset_fmm_state(state)

Arguments