ddx_multipolar_solutes Module Reference

Routines to build rhs (phi and psi) More...

Functions/Subroutines
subroutine	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	multipole_electrostatics_2 (params, constants, workspace, multipoles, mmax, phi_cav, e_cav, g_cav, ddx_error)
	Given a multipolar distribution, compute the potential, its gradient and its hessian at the target points this is done with or without FMMs depending on the relevant flag The multipoles must be centered on the ddx spheres. More...
subroutine	build_g_dense (multipoles, cm, mmax, nm, phi_cav, ccav, ncav, e_cav, g_cav, ddx_error)
	Given a multipolar distribution, compute the potential, its gradient and its hessian at the target points using a N^2 code. As this routine does not use the FMM machinery it is more flexible and accepts arbitrary sources and targets. More...
subroutine	multipole_electrostatics_1 (params, constants, workspace, multipoles, mmax, phi_cav, e_cav, ddx_error)
	Given a multipolar distribution, compute the potential and its gradient at the target points this is done with or without FMMs depending on the relevant flag The multipoles must be centered on the ddx spheres. More...
subroutine	build_e_dense (multipoles, cm, mmax, nm, phi_cav, ccav, ncav, e_cav, ddx_error)
	Given a multipolar distribution, compute the potential and its gradient at the target points using a N^2 code. As this routine does not use the FMM machinery it is more flexible and accepts arbitrary sources and targets. More...
subroutine	multipole_electrostatics_0 (params, constants, workspace, multipoles, mmax, phi_cav, ddx_error)
	Given a multipolar distribution, compute the potential at the target points this is done with or without FMMs depending on the relevant flag The multipoles must be centered on the ddx spheres. More...
subroutine	build_phi_dense (multipoles, cm, mmax, nm, phi_cav, ccav, ncav, ddx_error)
	Given a multipolar distribution, compute the potential at the target points using a N^2 code. As this routine does not use the FMM machinery it is more flexible and accepts arbitrary sources and targets. More...
subroutine	build_e_fmm (params, constants, workspace, multipoles, mmax, phi_cav, e_cav, ddx_error)
	Given a multipolar distribution, compute the potential and its gradient at the target points using FMMs. More...
subroutine	build_g_fmm (params, constants, workspace, multipoles, mmax, phi_cav, e_cav, g_cav, ddx_error)
	Given a multipolar distribution, compute the potential, the field and the field gradient at the target points using FMMs. More...
subroutine	build_phi_fmm (params, constants, workspace, multipoles, mmax, phi_cav)
	Given a multipolar distribution, compute the potential at the target points using FMMs. More...
subroutine	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	load_m (params, constants, workspace, multipoles, mmax)
	Given a multipolar distribution, load it into workspace % tmp_sph and workspace % tmp_node_m to be used by the FMM. More...
subroutine	do_fmm (params, constants, workspace)
	Given a multipolar distribution loaded in the workspace perform the M2M, M2L, L2L and L2P steps. More...
subroutine	grad_m2m (multipoles, mmax, nm, tmp_m_grad, ddx_error)
	Given a multipolar distribution compute the action of dP on it, this is required in the computation of the forces. More...
subroutine	grad_phi_for_charges (params, constants, workspace, state, charges, forces, ddx_error)
	Given a charge distribution centered on the spheres, compute the contributions to the forces stemming from its electrostatic interactions. More...
subroutine	grad_phi (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...
subroutine	build_adj_phi (params, constants, workspace, charges, mmax, adj_phi, ddx_error)
	Given a distribution of point charges at the cavity points, compute the potential and its higher order derivatives up to pmax at the center of the spheres. This is done with or without the FMMs depending on the given flag. This is used in the computation of the forces. More...
subroutine	build_adj_phi_dense (qcav, ccav, ncav, cm, mmax, nm, adj_phi, ddx_error)
	Given a distribution of point charges at the cavity points, compute the potential and its higher order derivatives up to pmax at the center of the spheres. This is done using two loops and required in the computation of the forces. More...
subroutine	build_adj_phi_fmm (params, constants, workspace, charges, mmax, adj_phi, ddx_error)
	Given a distribution of point charges at the cavity points, compute the potential and its higher order derivatives up to pmax at the center of the spheres. This is done with FMMs and required in the computation of the forces. More...
subroutine	grad_e_for_charges (params, constants, workspace, state, charges, force, ddx_error)
	Given a charge distribution centered on the spheres, compute the contributions to the forces stemming from its electrostatic interactions. More...
subroutine	grad_e (params, constants, workspace, state, mmax, multipoles, force, 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 in case of ddLPB F RHS. More...
subroutine	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

Routines to build rhs (phi and psi)

Function/Subroutine Documentation

multipole_electrostatics_2()

subroutine ddx_multipolar_solutes::multipole_electrostatics_2	(	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,
		real(dp), dimension(constants % ncav), intent(out)	phi_cav,
		real(dp), dimension(3, constants % ncav), intent(out)	e_cav,
		real(dp), dimension(3, 3, constants % ncav), intent(out)	g_cav,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution, compute the potential, its gradient and its hessian at the target points this is done with or without FMMs depending on the relevant flag The multipoles must be centered on the ddx spheres.

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]	phi_cav	electric potential at the target points, size (ncav)
[out]	e_cav	electric field at the target points, size (3, ncav)
[out]	g_cav	electric field gradient at the target points, size (3, 3, ncav)
[in,out]	ddx_error	ddX error

Definition at line 80 of file ddx_multipolar_solutes.f90.

build_g_dense()

subroutine ddx_multipolar_solutes::build_g_dense	(	real(dp), dimension((mmax + 1)**2, nm), intent(in)	multipoles,
		real(dp), dimension(3, nm), intent(in)	cm,
		integer, intent(in)	mmax,
		integer, intent(in)	nm,
		real(dp), dimension(ncav), intent(out)	phi_cav,
		real(dp), dimension(3, ncav), intent(in)	ccav,
		integer, intent(in)	ncav,
		real(dp), dimension(3, ncav), intent(out)	e_cav,
		real(dp), dimension(3, 3, ncav), intent(out)	g_cav,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution, compute the potential, its gradient and its hessian at the target points using a N^2 code. As this routine does not use the FMM machinery it is more flexible and accepts arbitrary sources and targets.

Parameters

[in]	multipoles	multipoles as real spherical harmonics, size ((mmax+1)**2,nm)
[in]	cm	centers of the multipolar distributions, size (3,nm)
[in]	mmax	maximum angular momentum of the multipoles
[in]	nm	number of multipoles
[out]	phi_cav	electric potential at the target points, size (ncav)
[out]	e_cav	electric field at the target points, size (3, ncav)
[out]	g_cav	electric field at the target points, size (3, 3, ncav)
[in]	ccav	coordinates of the target points, size (3,ncav)
[in]	ncav	number of target points
[out]	error_flag	0 if everything went fine
[out]	error_message	additional information in case of an error
[in,out]	ddx_error	ddX error

Definition at line 121 of file ddx_multipolar_solutes.f90.

multipole_electrostatics_1()

subroutine ddx_multipolar_solutes::multipole_electrostatics_1	(	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,
		real(dp), dimension(constants % ncav), intent(out)	phi_cav,
		real(dp), dimension(3, constants % ncav), intent(out)	e_cav,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution, compute the potential and its gradient at the target points this is done with or without FMMs depending on the relevant flag The multipoles must be centered on the ddx spheres.

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]	phi_cav	electric potential at the target points, size (ncav)
[out]	e_cav	electric field at the target points, size (3, ncav)
[in,out]	ddx_error	ddX error

Definition at line 237 of file ddx_multipolar_solutes.f90.

build_e_dense()

subroutine ddx_multipolar_solutes::build_e_dense	(	real(dp), dimension((mmax + 1)**2, nm), intent(in)	multipoles,
		real(dp), dimension(3, nm), intent(in)	cm,
		integer, intent(in)	mmax,
		integer, intent(in)	nm,
		real(dp), dimension(ncav), intent(out)	phi_cav,
		real(dp), dimension(3, ncav), intent(in)	ccav,
		integer, intent(in)	ncav,
		real(dp), dimension(3, ncav), intent(out)	e_cav,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution, compute the potential and its gradient at the target points using a N^2 code. As this routine does not use the FMM machinery it is more flexible and accepts arbitrary sources and targets.

Parameters

[in]	multipoles	multipoles as real spherical harmonics, size ((mmax+1)**2,nm)
[in]	cm	centers of the multipolar distributions, size (3,nm)
[in]	mmax	maximum angular momentum of the multipoles
[in]	nm	number of multipoles
[out]	phi_cav	electric potential at the target points, size (ncav)
[out]	e_cav	electric field at the target points, size (3, ncav)
[in]	ccav	coordinates of the target points, size (3,ncav)
[in]	ncav	number of target points
[in,out]	ddx_error	ddX error

Definition at line 272 of file ddx_multipolar_solutes.f90.

multipole_electrostatics_0()

subroutine ddx_multipolar_solutes::multipole_electrostatics_0	(	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,
		real(dp), dimension(constants % ncav), intent(out)	phi_cav,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution, compute the potential at the target points this is done with or without FMMs depending on the relevant flag The multipoles must be centered on the ddx spheres.

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]	phi_cav	electric potential at the target points, size (ncav)
[in,out]	ddx_error	ddX error

Definition at line 348 of file ddx_multipolar_solutes.f90.

build_phi_dense()

subroutine ddx_multipolar_solutes::build_phi_dense	(	real(dp), dimension((mmax + 1)**2, nm), intent(in)	multipoles,
		real(dp), dimension(3, nm), intent(in)	cm,
		integer, intent(in)	mmax,
		integer, intent(in)	nm,
		real(dp), dimension(ncav), intent(out)	phi_cav,
		real(dp), dimension(3, ncav), intent(in)	ccav,
		integer, intent(in)	ncav,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution, compute the potential at the target points using a N^2 code. As this routine does not use the FMM machinery it is more flexible and accepts arbitrary sources and targets.

Parameters

[in]	multipoles	multipoles as real spherical harmonics, size ((mmax+1)**2,nm)
[in]	cm	centers of the multipolar distributions, size (3,nm)
[in]	mmax	maximum angular momentum of the multipoles
[in]	nm	number of multipoles
[out]	phi_cav	electric potential at the target points, size (ncav)
[in]	ccav	coordinates of the target points, size (3,ncav)
[in]	ncav	number of target points
[in,out]	ddx_error	ddX error

Definition at line 381 of file ddx_multipolar_solutes.f90.

build_e_fmm()

subroutine ddx_multipolar_solutes::build_e_fmm	(	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,
		real(dp), dimension(constants % ncav), intent(out)	phi_cav,
		real(dp), dimension(3, constants % ncav), intent(out)	e_cav,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution, compute the potential and its gradient at the target points using FMMs.

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]	phi_cav	electric potential at the target points, size (ncav)
[out]	e_cav	electric field at the target points, size(3, ncav)
[in,out]	ddx_error	ddX error

Definition at line 434 of file ddx_multipolar_solutes.f90.

build_g_fmm()

subroutine ddx_multipolar_solutes::build_g_fmm	(	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,
		real(dp), dimension(constants % ncav), intent(out)	phi_cav,
		real(dp), dimension(3, constants % ncav), intent(out)	e_cav,
		real(dp), dimension(3, 3, constants % ncav), intent(out)	g_cav,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution, compute the potential, the field and the field gradient at the target points using FMMs.

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]	phi_cav	electric potential at the target points, size (ncav)
[out]	e_cav	electric field at the target points, size(3, ncav)
[out]	g_cav	electric field gradient at the target points, size(3, 3, ncav)
[in,out]	ddx_error	ddX error

Definition at line 551 of file ddx_multipolar_solutes.f90.

build_phi_fmm()

subroutine ddx_multipolar_solutes::build_phi_fmm	(	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,
		real(dp), dimension(constants % ncav), intent(out)	phi_cav
	)

Given a multipolar distribution, compute the potential at the target points using FMMs.

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]	phi_cav	electric potential at the target points, size (ncav)

Definition at line 787 of file ddx_multipolar_solutes.f90.

load_m()

subroutine ddx_multipolar_solutes::load_m	(	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
	)

Given a multipolar distribution, load it into workspace % tmp_sph and workspace % tmp_node_m to be used by the FMM.

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

Definition at line 868 of file ddx_multipolar_solutes.f90.

do_fmm()

subroutine ddx_multipolar_solutes::do_fmm	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace
	)

Given a multipolar distribution loaded in the workspace perform the M2M, M2L, L2L and L2P steps.

Parameters

[in]	params	ddx parameters
[in]	constants	ddx constants
[in,out]	workspace	ddx workspace
[in,out]	ddx_error	ddX error

Definition at line 905 of file ddx_multipolar_solutes.f90.

grad_m2m()

subroutine ddx_multipolar_solutes::grad_m2m	(	real(dp), dimension((mmax + 1)**2, nm), intent(in)	multipoles,
		integer, intent(in)	mmax,
		integer, intent(in)	nm,
		real(dp), dimension((mmax + 2)**2, 3, nm), intent(out)	tmp_m_grad,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a multipolar distribution compute the action of dP on it, this is required in the computation of the forces.

Parameters

[in]	multipoles	multipoles as real spherical harmonics, size ((mmax+1)**2, nsph)
[in]	mmax	maximum angular momentum of the multipolar distribution
[in]	nm	number of multipoles
[out]	tmp_m_grad	gradient of the M2M operator, size ((mmax + 1)**2, 3, nm)
[in,out]	ddx_error	ddX error

Definition at line 928 of file ddx_multipolar_solutes.f90.

grad_phi_for_charges()

subroutine ddx_multipolar_solutes::grad_phi_for_charges	(	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,
		real(dp), dimension(params % nsph), intent(in)	charges,
		real(dp), dimension(3, params % nsph), intent(inout)	forces,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a charge distribution 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]	charges	charges, size (nsph)
[in,out]	forces	forces array, size (3, nsph)
[in,out]	ddx_error	ddX error

Definition at line 1003 of file ddx_multipolar_solutes.f90.

grad_phi()

subroutine ddx_multipolar_solutes::grad_phi	(	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 1047 of file ddx_multipolar_solutes.f90.

build_adj_phi()

subroutine ddx_multipolar_solutes::build_adj_phi	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(constants % ncav), intent(in)	charges,
		integer, intent(in)	mmax,
		real(dp), dimension((mmax + 1)**2, params % nsph), intent(out)	adj_phi,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a distribution of point charges at the cavity points, compute the potential and its higher order derivatives up to pmax at the center of the spheres. This is done with or without the FMMs depending on the given flag. This is used in the computation of the forces.

Parameters

[in]	params	ddx parameters
[in]	constants	ddx constants
[in,out]	workspace	ddx workspace
[in]	charges	charges (zeta) at cavity points, size(ncav)
[in]	mmax	maximum angular momentum of the target multipoles
[out]	adj_phi	electrostatic properties up to order mmax at the target multipoles, size ((mmax+1)**2, nsph)
[in,out]	ddx_error	ddX error

Definition at line 1125 of file ddx_multipolar_solutes.f90.

build_adj_phi_dense()

subroutine ddx_multipolar_solutes::build_adj_phi_dense	(	real(dp), dimension(ncav), intent(in)	qcav,
		real(dp), dimension(3, ncav), intent(in)	ccav,
		integer, intent(in)	ncav,
		real(dp), dimension(3, nm), intent(in)	cm,
		integer, intent(in)	mmax,
		integer, intent(in)	nm,
		real(dp), dimension((mmax + 1)**2, nm), intent(out)	adj_phi,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a distribution of point charges at the cavity points, compute the potential and its higher order derivatives up to pmax at the center of the spheres. This is done using two loops and required in the computation of the forces.

Parameters

[in]	qcav	charges, size(ncav)
[in]	ccav	coordinates of the charges, size(3,ncav)
[in]	ncav	number of charges
[in]	cm	coordinates of the multipoles, size(3,nm)
[in]	mmax	maximum angular momentum of the multipoles
[in]	nm	number of multipoles
[out]	adj_phi	adjoint potential, size((mmax+1)**2,nm)
[in,out]	ddx_error	ddX error

Definition at line 1157 of file ddx_multipolar_solutes.f90.

build_adj_phi_fmm()

subroutine ddx_multipolar_solutes::build_adj_phi_fmm	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(constants % ncav), intent(in)	charges,
		integer, intent(in)	mmax,
		real(dp), dimension((mmax + 1)**2, params % nsph), intent(out)	adj_phi,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a distribution of point charges at the cavity points, compute the potential and its higher order derivatives up to pmax at the center of the spheres. This is done with FMMs and required in the computation of the forces.

Parameters

[in]	params	ddx parameters
[in]	constants	ddx constants
[in,out]	workspace	ddx workspace
[in]	charges	charges (zeta) at cavity points, size(ncav)
[in]	mmax	maximum angular momentum of the target multipoles
[out]	adj_phi	electrostatic properties up to order mmax at the target multipoles, size ((mmax+1)**2, nsph)
[in,out]	ddx_error	ddX error

Definition at line 1208 of file ddx_multipolar_solutes.f90.

grad_e_for_charges()

subroutine ddx_multipolar_solutes::grad_e_for_charges	(	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,
		real(dp), dimension(params % nsph), intent(in)	charges,
		real(dp), dimension(3, params % nsph), intent(inout)	force,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given a charge distribution 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]	charges	charges, size (nsph)
[in,out]	forces	forces array, size (3, nsph)
[in,out]	ddx_error	ddX error

Definition at line 1317 of file ddx_multipolar_solutes.f90.

grad_e()

subroutine ddx_multipolar_solutes::grad_e	(	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)	force,
		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 in case of ddLPB F RHS.

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 1360 of file ddx_multipolar_solutes.f90.