Fortran interface: multipolar terms

Exposed multipolar modules in the Fortran API. More...

Functions/Subroutines
subroutine	ddx_multipolar_solutes::multipole_electrostatics (params, constants, workspace, multipoles, mmax, electrostatics, ddx_error)
	Given a multipolar distribution, compute the required electrostatic properties for the chosen model. More...
subroutine	ddx_multipolar_solutes::multipole_psi (params, multipoles, mmax, psi)
	Given a multipolar distribution, assemble the RHS psi. The multipoles must be centered on the ddx spheres. More...
subroutine	ddx_multipolar_solutes::multipole_force_terms (params, constants, workspace, state, mmax, multipoles, forces, ddx_error)
	Given a multipolar distribution in real spherical harmonics and centered on the spheres, compute the contributions to the forces stemming from its electrostatic interactions. More...

Detailed Description

Exposed multipolar modules in the Fortran API.

Function/Subroutine Documentation

multipole_electrostatics()

subroutine ddx_multipolar_solutes::multipole_electrostatics	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension((mmax + 1)**2, params % nsph), intent(in)	multipoles,
		integer, intent(in)	mmax,
		type(ddx_electrostatics_type), intent(out)	electrostatics,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution, compute the required electrostatic properties for the chosen model.

Parameters

[in]	params	ddx parameters
[in]	constants	ddx constants
[in,out]	workspace	ddx workspace
[in]	multipoles	multipoles as real spherical harmonics, size ((mmax+1)**2, nsph)
[in]	mmax	maximum angular momentum of the multipoles
[out]	electrostatics,ddX	electrostatic properties container
[in,out]	ddx_error	ddX error

Definition at line 28 of file ddx_multipolar_solutes.f90.

multipole_psi()

subroutine ddx_multipolar_solutes::multipole_psi	(	type(ddx_params_type), intent(in)	params,
		real(dp), dimension((mmax+1)**2, params % nsph), intent(in)	multipoles,
		integer, intent(in)	mmax,
		real(dp), dimension((params % lmax+1)**2, params % nsph), intent(out)	psi
	)

Given a multipolar distribution, assemble the RHS psi. The multipoles must be centered on the ddx spheres.

Parameters

[in]	params	ddx parameters
[in]	multipoles	multipoles as real spherical harmonics, size ((mmax+1)**2,nsph)
[in]	mmax	maximum angular momentum of the multipoles
[out]	psi	RHS for adjoint linear systems, size ((lmax+1)**2,nsph), the internal lmax should be >= mmax

Definition at line 838 of file ddx_multipolar_solutes.f90.

multipole_force_terms()

subroutine ddx_multipolar_solutes::multipole_force_terms	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		type(ddx_state_type), intent(inout)	state,
		integer, intent(in)	mmax,
		real(dp), dimension((mmax + 1)**2, params % nsph), intent(in)	multipoles,
		real(dp), dimension(3, params % nsph), intent(inout)	forces,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution in real spherical harmonics and centered on the spheres, compute the contributions to the forces stemming from its electrostatic interactions.

Parameters

[in]	params	ddx parameters
[in]	constants	ddx constants
[in,out]	workspace	ddx workspace
[in,out]	state	ddx state
[in]	mmax	maximum angular momentum of the multipolar distribution
[in]	multipoles	multipoles as real spherical harmonics, size ((mmax+1)**2, nsph)
[in,out]	forces	forces array, size (3, nsph)
[in,out]	ddx_error	ddX error

Definition at line 1475 of file ddx_multipolar_solutes.f90.