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)

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

subroutine, public	dpoisson_solve (this, namespace, pot, rho, all_nodes, kernel)
	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)

subroutine, public	poisson_test (this, space, mesh, latt, namespace, repetitions)
	This routine checks the Hartree solver selected in the input file by calculating numerically and analytically the Hartree potential originated by a Gaussian distribution of charge. For periodic systems, the periodic copies of the Gaussian are taken into account up to to a certain threshold that can be specified in the input file. More...

logical pure function, public	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, alpha, beta, mu, singul)

real(real64) function, public	poisson_get_full_range_weight (this, alpha, beta, mu)
	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 237 of file poisson.F90.

◆ poisson_end()

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

Definition at line 713 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)	pot,
		complex(real64), dimension(:), intent(in)	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 766 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
	)

Parameters

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

Definition at line 815 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 856 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
	)

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.)

Definition at line 891 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 993 of file poisson.F90.

◆ poisson_test()

subroutine, public poisson_oct_m::poisson_test	(	type(poisson_t), intent(in)	this,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(lattice_vectors_t), intent(in)	latt,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	repetitions
	)

This routine checks the Hartree solver selected in the input file by calculating numerically and analytically the Hartree potential originated by a Gaussian distribution of charge. For periodic systems, the periodic copies of the Gaussian are taken into account up to to a certain threshold that can be specified in the input file.

Definition at line 1103 of file poisson.F90.

◆ poisson_solver_is_iterative()

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

Definition at line 1299 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 1307 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 1316 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 1330 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 1338 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 1363 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 1390 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 1442 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,
		real(real64), intent(in)	alpha,
		real(real64), intent(in)	beta,
		real(real64), intent(in)	mu,
		real(real64), intent(in), optional	singul
	)

Definition at line 1451 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,
		real(real64), intent(in)	alpha,
		real(real64), intent(in)	beta,
		real(real64), intent(in)	mu
	)

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 1524 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 1564 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 1768 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 2017 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 2199 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 2310 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 2333 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 2356 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 2495 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 2518 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 2541 of file poisson.F90.

Variable Documentation

◆ poisson_direct_sum

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

Definition at line 194 of file poisson.F90.

◆ poisson_fft

integer, parameter, public poisson_oct_m::poisson_fft = 0

Definition at line 194 of file poisson.F90.

◆ poisson_cg

integer, parameter, public poisson_oct_m::poisson_cg = 5

Definition at line 194 of file poisson.F90.

◆ poisson_cg_corrected

integer, parameter, public poisson_oct_m::poisson_cg_corrected = 6

Definition at line 194 of file poisson.F90.

◆ poisson_multigrid

integer, parameter, public poisson_oct_m::poisson_multigrid = 7

Definition at line 194 of file poisson.F90.

◆ poisson_isf

integer, parameter, public poisson_oct_m::poisson_isf = 8

Definition at line 194 of file poisson.F90.

◆ poisson_psolver

integer, parameter, public poisson_oct_m::poisson_psolver = 10

Definition at line 194 of file poisson.F90.

◆ poisson_no

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

Definition at line 194 of file poisson.F90.

◆ poisson_null

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

Definition at line 194 of file poisson.F90.

◆ cmd_finish

integer, parameter poisson_oct_m::cmd_finish = 1

private

Definition at line 230 of file poisson.F90.

◆ cmd_poisson_solve

integer, parameter poisson_oct_m::cmd_poisson_solve = 2

private

Definition at line 230 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_test()

◆ 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