Data Types
type	poisson_t

Functions/Subroutines
subroutine, public	poisson_init (this, namespace, space, der, mc, stencil, qtot, label, solver, verbose, force_serial, force_cmplx)

subroutine, public	poisson_end (this)

subroutine	zpoisson_solve_real_and_imag_separately (this, namespace, pot, rho, all_nodes, kernel)

subroutine, public	zpoisson_solve (this, namespace, pot, rho, all_nodes, kernel, reset)

subroutine, public	poisson_solve_batch (this, namespace, potb, rhob, all_nodes, kernel)

subroutine, public	dpoisson_solve (this, namespace, pot, rho, all_nodes, kernel, reset)
	Calculates the Poisson equation. Given the density returns the corresponding potential. More...

subroutine, public	poisson_init_sm (this, namespace, space, main, der, sm, method, force_cmplx)

logical pure function	poisson_solver_is_iterative (this)

logical pure function, public	poisson_is_multigrid (this)

logical pure function, public	poisson_solver_has_free_bc (this)

integer pure function, public	poisson_get_solver (this)

subroutine, public	poisson_async_init (this, mc)

subroutine, public	poisson_async_end (this, mc)

subroutine, public	poisson_slave_work (this, namespace)

logical pure function, public	poisson_is_async (this)

subroutine, public	poisson_build_kernel (this, namespace, space, coulb, qq, cam, singul)

real(real64) function, public	poisson_get_full_range_weight (this, cam)
	Most Poisson solvers do not implement Coulomb attenuated potentials, and can only be used for global hybrids like PBE0. For these ones, this routine returns the weight of the full-range hybrids. More...

subroutine	poisson_kernel_init (this, namespace, space, mc, stencil)

subroutine	poisson_solve_direct (this, namespace, pot, rho)

subroutine	dpoisson_solve_direct_sm (this, namespace, sm, pot, rho)

subroutine	zpoisson_solve_direct_sm (this, namespace, sm, pot, rho)

subroutine, public	dpoisson_solve_start (this, rho)

subroutine, public	dpoisson_solve_finish (this, pot)

subroutine, public	dpoisson_solve_sm (this, namespace, sm, pot, rho, all_nodes)
	Calculates the Poisson equation. Given the density returns the corresponding potential. More...

subroutine, public	zpoisson_solve_start (this, rho)

subroutine, public	zpoisson_solve_finish (this, pot)

subroutine, public	zpoisson_solve_sm (this, namespace, sm, pot, rho, all_nodes)
	Calculates the Poisson equation. Given the density returns the corresponding potential. More...

Variables
integer, parameter, public	poisson_direct_sum = -1

integer, parameter, public	poisson_fft = 0

integer, parameter, public	poisson_cg = 5

integer, parameter, public	poisson_cg_corrected = 6

integer, parameter, public	poisson_multigrid = 7

integer, parameter, public	poisson_isf = 8

integer, parameter, public	poisson_psolver = 10

integer, parameter, public	poisson_no = -99

integer, parameter, public	poisson_null = -999

integer, parameter	cmd_finish = 1

integer, parameter	cmd_poisson_solve = 2

Function/Subroutine Documentation

◆ poisson_init()

subroutine, public poisson_oct_m::poisson_init	(	type(poisson_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(derivatives_t), intent(in), target	der,
		type(multicomm_t), intent(in)	mc,
		type(stencil_t), intent(in)	stencil,
		real(real64), intent(in), optional	qtot,
		character(len=*), intent(in), optional	label,
		integer, intent(in), optional	solver,
		logical, intent(in), optional	verbose,
		logical, intent(in), optional	force_serial,
		logical, intent(in), optional	force_cmplx
	)

Parameters

[in] qtot total charge

Definition at line 235 of file poisson.F90.

◆ poisson_end()

subroutine, public poisson_oct_m::poisson_end ( type(poisson_t), intent(inout) this )

Definition at line 691 of file poisson.F90.

◆ zpoisson_solve_real_and_imag_separately()

subroutine poisson_oct_m::zpoisson_solve_real_and_imag_separately	(	type(poisson_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		complex(real64), dimension(:), intent(inout), contiguous	pot,
		complex(real64), dimension(:), intent(in), contiguous	rho,
		logical, intent(in), optional	all_nodes,
		type(fourier_space_op_t), intent(in), optional	kernel
	)

private

Parameters

[in,out]	pot	pot(meshnp)
[in]	rho	rho(meshnp)

Definition at line 744 of file poisson.F90.

◆ zpoisson_solve()

subroutine, public poisson_oct_m::zpoisson_solve	(	type(poisson_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		complex(real64), dimension(:), intent(inout), contiguous	pot,
		complex(real64), dimension(:), intent(in), contiguous	rho,
		logical, intent(in), optional	all_nodes,
		type(fourier_space_op_t), intent(in), optional	kernel,
		logical, intent(in), optional	reset
	)

Parameters

[in,out]	pot	pot(meshnp)
[in]	rho	rho(meshnp)
[in]	reset	For iterative solvers, we can decide to reset or not the potential

Definition at line 793 of file poisson.F90.

◆ poisson_solve_batch()

subroutine, public poisson_oct_m::poisson_solve_batch	(	type(poisson_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		type(batch_t), intent(inout)	potb,
		type(batch_t), intent(inout)	rhob,
		logical, intent(in), optional	all_nodes,
		type(fourier_space_op_t), intent(in), optional	kernel
	)

Definition at line 839 of file poisson.F90.

◆ dpoisson_solve()

subroutine, public poisson_oct_m::dpoisson_solve	(	type(poisson_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:), intent(inout), contiguous	pot,
		real(real64), dimension(:), intent(in), contiguous	rho,
		logical, intent(in), optional	all_nodes,
		type(fourier_space_op_t), intent(in), optional	kernel,
		logical, intent(in), optional	reset
	)

Calculates the Poisson equation. Given the density returns the corresponding potential.

Different solvers are available that can be chosen in the input file with the "PoissonSolver" parameter

Parameters

[in,out]	pot	Local size of the potential vector.
[in]	rho	Local size of the density (rho) vector.
[in]	all_nodes	Is the Poisson solver allowed to utilise all nodes or only the domain nodes for its calculations? (Defaults to .true.)
[in]	reset	For iterative solvers, we can decide to reset or not the potential

Definition at line 874 of file poisson.F90.

◆ poisson_init_sm()

subroutine, public poisson_oct_m::poisson_init_sm	(	type(poisson_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(poisson_t), intent(in)	main,
		type(derivatives_t), intent(in), target	der,
		type(submesh_t), intent(inout)	sm,
		integer, intent(in), optional	method,
		logical, intent(in), optional	force_cmplx
	)

Definition at line 981 of file poisson.F90.

◆ poisson_solver_is_iterative()

logical pure function poisson_oct_m::poisson_solver_is_iterative ( type(poisson_t), intent(in) this )

private

Definition at line 1086 of file poisson.F90.

◆ poisson_is_multigrid()

logical pure function, public poisson_oct_m::poisson_is_multigrid ( type(poisson_t), intent(in) this )

Definition at line 1094 of file poisson.F90.

◆ poisson_solver_has_free_bc()

logical pure function, public poisson_oct_m::poisson_solver_has_free_bc ( type(poisson_t), intent(in) this )

Definition at line 1103 of file poisson.F90.

◆ poisson_get_solver()

integer pure function, public poisson_oct_m::poisson_get_solver ( type(poisson_t), intent(in) this )

Definition at line 1117 of file poisson.F90.

◆ poisson_async_init()

subroutine, public poisson_oct_m::poisson_async_init	(	type(poisson_t), intent(inout)	this,
		type(multicomm_t), intent(in)	mc
	)

Definition at line 1125 of file poisson.F90.

◆ poisson_async_end()

subroutine, public poisson_oct_m::poisson_async_end	(	type(poisson_t), intent(inout)	this,
		type(multicomm_t), intent(in)	mc
	)

Definition at line 1137 of file poisson.F90.

◆ poisson_slave_work()

subroutine, public poisson_oct_m::poisson_slave_work	(	type(poisson_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace
	)

Definition at line 1153 of file poisson.F90.

◆ poisson_is_async()

logical pure function, public poisson_oct_m::poisson_is_async ( type(poisson_t), intent(in) this )

Definition at line 1161 of file poisson.F90.

◆ poisson_build_kernel()

subroutine, public poisson_oct_m::poisson_build_kernel	(	type(poisson_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(fourier_space_op_t), intent(inout)	coulb,
		real(real64), dimension(:), intent(in)	qq,
		type(xc_cam_t), intent(in)	cam,
		real(real64), intent(in), optional	singul
	)

Definition at line 1170 of file poisson.F90.

◆ poisson_get_full_range_weight()

real(real64) function, public poisson_oct_m::poisson_get_full_range_weight	(	type(poisson_t), intent(in)	this,
		type(xc_cam_t), intent(in)	cam
	)

Most Poisson solvers do not implement Coulomb attenuated potentials, and can only be used for global hybrids like PBE0. For these ones, this routine returns the weight of the full-range hybrids.

If the Poisson solver supports CAM hybrids, the returned weight is 1.

For purely short-range, or purely long-range, the corresponding weight is also returned, such that Poisson solvers that support these cases (like ISF) can also be used correctly.

Definition at line 1242 of file poisson.F90.

◆ poisson_kernel_init()

subroutine poisson_oct_m::poisson_kernel_init	(	type(poisson_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(multicomm_t), intent(in)	mc,
		type(stencil_t), intent(in)	stencil
	)

private

Definition at line 1282 of file poisson.F90.

◆ poisson_solve_direct()

subroutine poisson_oct_m::poisson_solve_direct	(	type(poisson_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:), intent(out)	pot,
		real(real64), dimension(:), intent(in)	rho
	)

private

Definition at line 1486 of file poisson.F90.

◆ dpoisson_solve_direct_sm()

subroutine poisson_oct_m::dpoisson_solve_direct_sm	(	type(poisson_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		type(submesh_t), intent(in)	sm,
		real(real64), dimension(:), intent(out)	pot,
		real(real64), dimension(:), intent(in)	rho
	)

private

Definition at line 1735 of file poisson.F90.

◆ zpoisson_solve_direct_sm()

subroutine poisson_oct_m::zpoisson_solve_direct_sm	(	type(poisson_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		type(submesh_t), intent(in)	sm,
		complex(real64), dimension(:), intent(inout)	pot,
		complex(real64), dimension(:), intent(in)	rho
	)

private

Parameters

[in,out]	pot	pot(meshnp)
[in]	rho	rho(meshnp)

Definition at line 1917 of file poisson.F90.

◆ dpoisson_solve_start()

subroutine, public poisson_oct_m::dpoisson_solve_start	(	type(poisson_t), intent(in)	this,
		real(real64), dimension(:), intent(in)	rho
	)

Definition at line 2028 of file poisson.F90.

◆ dpoisson_solve_finish()

subroutine, public poisson_oct_m::dpoisson_solve_finish	(	type(poisson_t), intent(in)	this,
		real(real64), dimension(:), intent(inout)	pot
	)

Definition at line 2036 of file poisson.F90.

◆ dpoisson_solve_sm()

subroutine, public poisson_oct_m::dpoisson_solve_sm	(	type(poisson_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		type(submesh_t), intent(in)	sm,
		real(real64), dimension(:), intent(inout), contiguous	pot,
		real(real64), dimension(:), intent(inout), contiguous	rho,
		logical, intent(in), optional	all_nodes
	)

Calculates the Poisson equation. Given the density returns the corresponding potential.

Different solvers are available that can be chosen in the input file with the "PoissonSolver" parameter

Parameters

[in,out]	pot	Local size of the potential vector.
[in,out]	rho	Local size of the density (rho) vector.
[in]	all_nodes	Is the Poisson solver allowed to utilise all nodes or only the domain nodes for its calculations? (Defaults to .true.)

Definition at line 2048 of file poisson.F90.

◆ zpoisson_solve_start()

subroutine, public poisson_oct_m::zpoisson_solve_start	(	type(poisson_t), intent(in)	this,
		complex(real64), dimension(:), intent(in)	rho
	)

Definition at line 2187 of file poisson.F90.

◆ zpoisson_solve_finish()

subroutine, public poisson_oct_m::zpoisson_solve_finish	(	type(poisson_t), intent(in)	this,
		complex(real64), dimension(:), intent(inout)	pot
	)

Definition at line 2195 of file poisson.F90.

◆ zpoisson_solve_sm()

subroutine, public poisson_oct_m::zpoisson_solve_sm	(	type(poisson_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		type(submesh_t), intent(in)	sm,
		complex(real64), dimension(:), intent(inout), contiguous	pot,
		complex(real64), dimension(:), intent(inout), contiguous	rho,
		logical, intent(in), optional	all_nodes
	)

Calculates the Poisson equation. Given the density returns the corresponding potential.

Different solvers are available that can be chosen in the input file with the "PoissonSolver" parameter

Parameters

[in,out]	pot	Local size of the potential vector.
[in,out]	rho	Local size of the density (rho) vector.
[in]	all_nodes	Is the Poisson solver allowed to utilise all nodes or only the domain nodes for its calculations? (Defaults to .true.)

Definition at line 2207 of file poisson.F90.

Variable Documentation

◆ poisson_direct_sum

integer, parameter, public poisson_oct_m::poisson_direct_sum = -1

Definition at line 192 of file poisson.F90.

◆ poisson_fft

integer, parameter, public poisson_oct_m::poisson_fft = 0

Definition at line 192 of file poisson.F90.

◆ poisson_cg

integer, parameter, public poisson_oct_m::poisson_cg = 5

Definition at line 192 of file poisson.F90.

◆ poisson_cg_corrected

integer, parameter, public poisson_oct_m::poisson_cg_corrected = 6

Definition at line 192 of file poisson.F90.

◆ poisson_multigrid

integer, parameter, public poisson_oct_m::poisson_multigrid = 7

Definition at line 192 of file poisson.F90.

◆ poisson_isf

integer, parameter, public poisson_oct_m::poisson_isf = 8

Definition at line 192 of file poisson.F90.

◆ poisson_psolver

integer, parameter, public poisson_oct_m::poisson_psolver = 10

Definition at line 192 of file poisson.F90.

◆ poisson_no

integer, parameter, public poisson_oct_m::poisson_no = -99

Definition at line 192 of file poisson.F90.

◆ poisson_null

integer, parameter, public poisson_oct_m::poisson_null = -999

Definition at line 192 of file poisson.F90.

◆ cmd_finish

integer, parameter poisson_oct_m::cmd_finish = 1

private

Definition at line 228 of file poisson.F90.

◆ cmd_poisson_solve

integer, parameter poisson_oct_m::cmd_poisson_solve = 2

private

Definition at line 228 of file poisson.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ poisson_init()

◆ poisson_end()

◆ zpoisson_solve_real_and_imag_separately()

◆ zpoisson_solve()

◆ poisson_solve_batch()

◆ dpoisson_solve()

◆ poisson_init_sm()

◆ poisson_solver_is_iterative()

◆ poisson_is_multigrid()

◆ poisson_solver_has_free_bc()

◆ poisson_get_solver()

◆ poisson_async_init()

◆ poisson_async_end()

◆ poisson_slave_work()

◆ poisson_is_async()

◆ poisson_build_kernel()

◆ poisson_get_full_range_weight()

◆ poisson_kernel_init()

◆ poisson_solve_direct()

◆ dpoisson_solve_direct_sm()

◆ zpoisson_solve_direct_sm()

◆ dpoisson_solve_start()

◆ dpoisson_solve_finish()

◆ dpoisson_solve_sm()

◆ zpoisson_solve_start()

◆ zpoisson_solve_finish()

◆ zpoisson_solve_sm()

Variable Documentation

◆ poisson_direct_sum

◆ poisson_fft

◆ poisson_cg

◆ poisson_cg_corrected

◆ poisson_multigrid

◆ poisson_isf

◆ poisson_psolver

◆ poisson_no

◆ poisson_null

◆ cmd_finish

◆ cmd_poisson_solve