local_multipoles.F90 File Reference

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Data Types
type	local_domain_t

Functions/Subroutines
program	oct_local_multipoles
subroutine	local_domains ()
	Reads a global grid and density and make local domains This is a high-level interface that reads the input file and calls the proper function. More...
subroutine	local_init (space, mesh, ions, nd, loc_domains)
	Initialize local_domain_t variable, allocating variable and reading parameters from input file. More...
subroutine	local_end (domain)
	Ending local_domain_t variable, allocating variable and reading parameters from input file. More...
subroutine	local_read_from_block (domain, space, ions, blk, row, namespace)
subroutine	local_restart_write (namespace, space, mesh, mc, nd, loc_domains)
	Write restart files for local domains. More...
subroutine	local_restart_read (space, mesh, ions, nd, loc_domains, restart)
subroutine	local_inside_domain (space, mesh, ions, nd, loc_domains, namespace, ff)
subroutine	create_basins (namespace, space, mesh, ions, ff, basins)
subroutine	box_domain_create_mask (domain, mesh)
subroutine	bader_domain_create_mask (domain, basins, mesh, ions)
subroutine	local_ions_mask (mesh_mask, ions, mesh, ions_mask)

Function/Subroutine Documentation

oct_local_multipoles()

program oct_local_multipoles

Definition at line 115 of file local_multipoles.F90.

local_domains()

subroutine oct_local_multipoles::local_domains

Reads a global grid and density and make local domains This is a high-level interface that reads the input file and calls the proper function.

Definition at line 208 of file local_multipoles.F90.

local_init()

subroutine oct_local_multipoles::local_init	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(ions_t), intent(in)	ions,
		integer, intent(out)	nd,
		type(local_domain_t), dimension(:), intent(out), allocatable	loc_domains
	)

Initialize local_domain_t variable, allocating variable and reading parameters from input file.

Definition at line 499 of file local_multipoles.F90.

local_end()

subroutine oct_local_multipoles::local_end

(

type(local_domain_t), intent(inout)

domain

)

Ending local_domain_t variable, allocating variable and reading parameters from input file.

Definition at line 569 of file local_multipoles.F90.

local_read_from_block()

subroutine oct_local_multipoles::local_read_from_block	(	type(local_domain_t), intent(inout)	domain,
		class(space_t), intent(in)	space,
		type(ions_t), intent(in)	ions,
		type(block_t), intent(in)	blk,
		integer, intent(in)	row,
		type(namespace_t), intent(in)	namespace
	)

Definition at line 588 of file local_multipoles.F90.

local_restart_write()

subroutine oct_local_multipoles::local_restart_write	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(multicomm_t), intent(in)	mc,
		integer, intent(in)	nd,
		type(local_domain_t), dimension(:), intent(in)	loc_domains
	)

Write restart files for local domains.

Definition at line 679 of file local_multipoles.F90.

local_restart_read()

subroutine oct_local_multipoles::local_restart_read	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	nd,
		type(local_domain_t), dimension(:), intent(inout)	loc_domains,
		type(restart_t), intent(in)	restart
	)

Definition at line 728 of file local_multipoles.F90.

local_inside_domain()

subroutine oct_local_multipoles::local_inside_domain	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	nd,
		type(local_domain_t), dimension(:), intent(inout)	loc_domains,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:), intent(in)	ff
	)

Definition at line 771 of file local_multipoles.F90.

create_basins()

subroutine oct_local_multipoles::create_basins	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(ions_t), intent(in)	ions,
		real(real64), dimension(:), intent(in)	ff,
		type(basins_t), intent(inout)	basins
	)

Definition at line 854 of file local_multipoles.F90.

box_domain_create_mask()

subroutine oct_local_multipoles::box_domain_create_mask	(	class(local_domain_t), intent(inout)	domain,
		class(mesh_t), intent(in)	mesh
	)

Definition at line 946 of file local_multipoles.F90.

bader_domain_create_mask()

subroutine oct_local_multipoles::bader_domain_create_mask	(	class(local_domain_t), intent(inout)	domain,
		type(basins_t), intent(in)	basins,
		class(mesh_t), intent(in)	mesh,
		type(ions_t), intent(in)	ions
	)

Definition at line 958 of file local_multipoles.F90.

local_ions_mask()

subroutine oct_local_multipoles::local_ions_mask	(	logical, dimension(:), intent(in)	mesh_mask,
		type(ions_t), intent(in)	ions,
		class(mesh_t), intent(in)	mesh,
		logical, dimension(:), intent(out)	ions_mask
	)

Definition at line 1001 of file local_multipoles.F90.