poisson_fft_oct_m Module Reference

Data Types
type	poisson_fft_t

Functions/Subroutines
subroutine, public	poisson_fft_init (this, namespace, space, cube, kernel, soft_coulb_param, fullcube)
subroutine, public	poisson_fft_get_kernel (namespace, space, cube, coulb, kernel, soft_coulb_param, fullcube)
subroutine	get_cutoff (namespace, default_r_c, r_c)
subroutine	poisson_fft_build_3d_3d (cube, coulb)
subroutine	poisson_fft_build_3d_3d_hockney (cube, coulb, fullcube)
	Kernel for Hockneys algorithm that solves the poisson equation in a small box while respecting the periodicity of a larger box A. Damle, L. Lin, L. Ying, JCTC, 2015 DOI: 10.1021/ct500985f, supplementary info. More...
subroutine	poisson_fft_build_3d_2d (namespace, cube, coulb)
	C. A. Rozzi et al., Phys. Rev. B 73, 205119 (2006), Table I. More...
subroutine	poisson_fft_build_3d_1d (namespace, space, cube, coulb)
	C. A. Rozzi et al., Phys. Rev. B 73, 205119 (2006), Table I. More...
subroutine	poisson_fft_build_3d_0d (namespace, cube, kernel, coulb, is_periodic)
	C. A. Rozzi et al., Phys. Rev. B 73, 205119 (2006), Table I. More...
subroutine	poisson_fft_build_2d_0d (namespace, cube, coulb)
	A. Castro et al., Phys. Rev. B 80, 033102 (2009) More...
subroutine	poisson_fft_build_2d_1d (namespace, cube, coulb)
	A. Castro et al., Phys. Rev. B 80, 033102 (2009) More...
subroutine	poisson_fft_build_2d_2d (cube, coulb)
	A. Castro et al., Phys. Rev. B 80, 033102 (2009) More...
subroutine	poisson_fft_build_1d_1d (cube, coulb, poisson_soft_coulomb_param)
subroutine	poisson_fft_build_1d_0d (namespace, cube, coulb, poisson_soft_coulomb_param)
subroutine, public	poisson_fft_end (this)
subroutine, public	dpoisson_fft_solve (this, mesh, cube, pot, rho, mesh_cube_map, average_to_zero, kernel, sm)
subroutine, public	zpoisson_fft_solve (this, mesh, cube, pot, rho, mesh_cube_map, average_to_zero, kernel, sm)

Variables
integer, parameter, public	poisson_fft_kernel_none = -1
integer, parameter, public	poisson_fft_kernel_sph = 0
integer, parameter, public	poisson_fft_kernel_cyl = 1
integer, parameter, public	poisson_fft_kernel_pla = 2
integer, parameter, public	poisson_fft_kernel_nocut = 3
integer, parameter, public	poisson_fft_kernel_corrected = 4
integer, parameter, public	poisson_fft_kernel_hockney = 5
real(real64), parameter	tol_vanishing_q = 1e-6_real64

Function/Subroutine Documentation

poisson_fft_init()

subroutine, public poisson_fft_oct_m::poisson_fft_init	(	type(poisson_fft_t), intent(out)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(cube_t), intent(inout)	cube,
		integer, intent(in)	kernel,
		real(real64), intent(in), optional	soft_coulb_param,
		type(cube_t), intent(in), optional	fullcube
	)

Parameters

[in]

fullcube

needed for Hockney kernel

Definition at line 167 of file poisson_fft.F90.

poisson_fft_get_kernel()

subroutine, public poisson_fft_oct_m::poisson_fft_get_kernel	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(cube_t), intent(in)	cube,
		type(fourier_space_op_t), intent(inout)	coulb,
		integer, intent(in)	kernel,
		real(real64), intent(in), optional	soft_coulb_param,
		type(cube_t), intent(in), optional	fullcube
	)

Parameters

[in]

fullcube

needed for Hockney kernel

Definition at line 194 of file poisson_fft.F90.

get_cutoff()

subroutine poisson_fft_oct_m::get_cutoff ( type(namespace_t), intent(in)  namespace, real(real64), intent(in)  default_r_c, real(real64), intent(out)  r_c  )

private

Definition at line 280 of file poisson_fft.F90.

poisson_fft_build_3d_3d()

subroutine poisson_fft_oct_m::poisson_fft_build_3d_3d ( type(cube_t), intent(in)  cube, type(fourier_space_op_t), intent(inout)  coulb  )

private

Definition at line 303 of file poisson_fft.F90.

poisson_fft_build_3d_3d_hockney()

subroutine poisson_fft_oct_m::poisson_fft_build_3d_3d_hockney ( type(cube_t), intent(in)  cube, type(fourier_space_op_t), intent(inout)  coulb, type(cube_t), intent(in)  fullcube  )

private

Kernel for Hockneys algorithm that solves the poisson equation in a small box while respecting the periodicity of a larger box A. Damle, L. Lin, L. Ying, JCTC, 2015 DOI: 10.1021/ct500985f, supplementary info.

Definition at line 399 of file poisson_fft.F90.

poisson_fft_build_3d_2d()

subroutine poisson_fft_oct_m::poisson_fft_build_3d_2d ( type(namespace_t), intent(in)  namespace, type(cube_t), intent(in)  cube, type(fourier_space_op_t), intent(inout)  coulb  )

private

C. A. Rozzi et al., Phys. Rev. B 73, 205119 (2006), Table I.

Definition at line 518 of file poisson_fft.F90.

poisson_fft_build_3d_1d()

subroutine poisson_fft_oct_m::poisson_fft_build_3d_1d ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(cube_t), intent(in)  cube, type(fourier_space_op_t), intent(inout)  coulb  )

private

C. A. Rozzi et al., Phys. Rev. B 73, 205119 (2006), Table I.

Definition at line 602 of file poisson_fft.F90.

poisson_fft_build_3d_0d()

subroutine poisson_fft_oct_m::poisson_fft_build_3d_0d ( type(namespace_t), intent(in)  namespace, type(cube_t), intent(in)  cube, integer, intent(in)  kernel, type(fourier_space_op_t), intent(inout)  coulb, logical, intent(in)  is_periodic  )

private

C. A. Rozzi et al., Phys. Rev. B 73, 205119 (2006), Table I.

Definition at line 728 of file poisson_fft.F90.

poisson_fft_build_2d_0d()

subroutine poisson_fft_oct_m::poisson_fft_build_2d_0d ( type(namespace_t), intent(in)  namespace, type(cube_t), intent(in)  cube, type(fourier_space_op_t), intent(inout)  coulb  )

private

A. Castro et al., Phys. Rev. B 80, 033102 (2009)

Definition at line 845 of file poisson_fft.F90.

poisson_fft_build_2d_1d()

subroutine poisson_fft_oct_m::poisson_fft_build_2d_1d ( type(namespace_t), intent(in)  namespace, type(cube_t), intent(in)  cube, type(fourier_space_op_t), intent(inout)  coulb  )

private

A. Castro et al., Phys. Rev. B 80, 033102 (2009)

Definition at line 917 of file poisson_fft.F90.

poisson_fft_build_2d_2d()

subroutine poisson_fft_oct_m::poisson_fft_build_2d_2d ( type(cube_t), intent(in)  cube, type(fourier_space_op_t), intent(inout)  coulb  )

private

A. Castro et al., Phys. Rev. B 80, 033102 (2009)

Definition at line 973 of file poisson_fft.F90.

poisson_fft_build_1d_1d()

subroutine poisson_fft_oct_m::poisson_fft_build_1d_1d ( type(cube_t), intent(in)  cube, type(fourier_space_op_t), intent(inout)  coulb, real(real64), intent(in)  poisson_soft_coulomb_param  )

private

Definition at line 1013 of file poisson_fft.F90.

poisson_fft_build_1d_0d()

subroutine poisson_fft_oct_m::poisson_fft_build_1d_0d ( type(namespace_t), intent(in)  namespace, type(cube_t), intent(in)  cube, type(fourier_space_op_t), intent(inout)  coulb, real(real64), intent(in)  poisson_soft_coulomb_param  )

private

Definition at line 1052 of file poisson_fft.F90.

poisson_fft_end()

subroutine, public poisson_fft_oct_m::poisson_fft_end

(

type(poisson_fft_t), intent(inout)

this

)

Definition at line 1094 of file poisson_fft.F90.

dpoisson_fft_solve()

subroutine, public poisson_fft_oct_m::dpoisson_fft_solve	(	type(poisson_fft_t), intent(in)	this,
		type(mesh_t), intent(in)	mesh,
		type(cube_t), intent(in)	cube,
		real(real64), dimension(:), intent(out), contiguous	pot,
		real(real64), dimension(:), intent(in), contiguous	rho,
		type(mesh_cube_parallel_map_t), intent(in)	mesh_cube_map,
		logical, intent(in), optional	average_to_zero,
		type(fourier_space_op_t), intent(in), optional	kernel,
		type(submesh_t), intent(in), optional	sm
	)

Parameters

[in]

average_to_zero

default is false

Definition at line 1173 of file poisson_fft.F90.

zpoisson_fft_solve()

subroutine, public poisson_fft_oct_m::zpoisson_fft_solve	(	type(poisson_fft_t), intent(in)	this,
		type(mesh_t), intent(in)	mesh,
		type(cube_t), intent(in)	cube,
		complex(real64), dimension(:), intent(out), contiguous	pot,
		complex(real64), dimension(:), intent(in), contiguous	rho,
		type(mesh_cube_parallel_map_t), intent(in)	mesh_cube_map,
		logical, intent(in), optional	average_to_zero,
		type(fourier_space_op_t), intent(in), optional	kernel,
		type(submesh_t), intent(in), optional	sm
	)

Parameters

[in]

average_to_zero

default is false

Definition at line 1316 of file poisson_fft.F90.

Variable Documentation

poisson_fft_kernel_none

integer, parameter, public poisson_fft_oct_m::poisson_fft_kernel_none = -1

Definition at line 148 of file poisson_fft.F90.

poisson_fft_kernel_sph

integer, parameter, public poisson_fft_oct_m::poisson_fft_kernel_sph = 0

Definition at line 148 of file poisson_fft.F90.

poisson_fft_kernel_cyl

integer, parameter, public poisson_fft_oct_m::poisson_fft_kernel_cyl = 1

Definition at line 148 of file poisson_fft.F90.

poisson_fft_kernel_pla

integer, parameter, public poisson_fft_oct_m::poisson_fft_kernel_pla = 2

Definition at line 148 of file poisson_fft.F90.

poisson_fft_kernel_nocut

integer, parameter, public poisson_fft_oct_m::poisson_fft_kernel_nocut = 3

Definition at line 148 of file poisson_fft.F90.

poisson_fft_kernel_corrected

integer, parameter, public poisson_fft_oct_m::poisson_fft_kernel_corrected = 4

Definition at line 148 of file poisson_fft.F90.

poisson_fft_kernel_hockney

integer, parameter, public poisson_fft_oct_m::poisson_fft_kernel_hockney = 5

Definition at line 148 of file poisson_fft.F90.

tol_vanishing_q

real(real64), parameter poisson_fft_oct_m::tol_vanishing_q = 1e-6_real64

private

Definition at line 164 of file poisson_fft.F90.