Fortran interface: ddlpb

Functions/Subroutines
subroutine	ddx_lpb::lpb_setup (params, constants, workspace, state, phi_cav, e_cav, psi, ddx_error)
	Given the potential and the electric field at the cavity points, assemble the RHS for ddLPB. More...
subroutine	ddx_lpb::lpb_energy (constants, state, esolv, ddx_error)
	Compute the ddLPB energy. More...
subroutine	ddx_lpb::lpb_guess (params, constants, workspace, state, tol, ddx_error)
	Do a guess for the primal ddLPB linear system. More...
subroutine	ddx_lpb::lpb_guess_adjoint (params, constants, workspace, state, tol, ddx_error)
	Do a guess for the adjoint ddLPB linear system. More...
subroutine	ddx_lpb::lpb_solve (params, constants, workspace, state, tol, ddx_error)
	Solve the ddLPB primal linear system. More...
subroutine	ddx_lpb::lpb_solve_adjoint (params, constants, workspace, state, tol, ddx_error)
	Solve the adjoint ddLPB linear system. More...
subroutine	ddx_lpb::lpb_solvation_force_terms (params, constants, workspace, state, hessianphi_cav, force, ddx_error)
	Compute the solvation terms of the forces (solute aspecific). This must be summed to the solute specific term to get the full forces. More...

Detailed Description

Function/Subroutine Documentation

lpb_setup()

subroutine ddx_lpb::lpb_setup	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(inout)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		type(ddx_state_type), intent(inout)	state,
		real(dp), dimension(constants % ncav), intent(in)	phi_cav,
		real(dp), dimension(3, constants % ncav), intent(in)	e_cav,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	psi,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given the potential and the electric field at the cavity points, assemble the RHS for ddLPB.

Parameters

[in]	params	ddx parameters
[in]	constants	ddx constants
[in,out]	workspace	ddx workspace
[in,out]	state	ddx state
[in]	phi_cav	electrostatic potential at the cavity points
[in]	e_cav	electrostatic field at the cavity points
[in]	psi	representation of the solute density
[in,out]	ddx_error	ddX error

Definition at line 35 of file ddx_lpb.f90.

lpb_energy()

subroutine ddx_lpb::lpb_energy	(	type(ddx_constants_type), intent(in)	constants,
		type(ddx_state_type), intent(in)	state,
		real(dp), intent(out)	esolv,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Compute the ddLPB energy.

Parameters

[in]	constants	Precomputed constants
[in]	state	ddx state (contains solutions and RHSs)
[out]	esolv	resulting energy
[in,out]	ddx_error	ddX error

Definition at line 103 of file ddx_lpb.f90.

lpb_guess()

subroutine ddx_lpb::lpb_guess	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(inout)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		type(ddx_state_type), intent(inout)	state,
		real(dp), intent(in)	tol,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Do a guess for the primal ddLPB linear system.

Parameters

[in]	params	User specified parameters
[in,out]	constants	Precomputed constants
[in,out]	workspace	Preallocated workspaces
[in,out]	state	ddx state (contains solutions and RHSs)
[in]	tol	tolerance
[in,out]	ddx_error	ddX error

Definition at line 127 of file ddx_lpb.f90.

lpb_guess_adjoint()

subroutine ddx_lpb::lpb_guess_adjoint	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(inout)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		type(ddx_state_type), intent(inout)	state,
		real(dp), intent(in)	tol,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Do a guess for the adjoint ddLPB linear system.

Parameters

[in]	params	User specified parameters
[in]	constants	Precomputed constants
[in,out]	workspace	Preallocated workspaces
[in,out]	state	ddx state (contains solutions and RHSs)
[in]	tol	tolerance
[in,out]	ddx_error	ddX error

Definition at line 157 of file ddx_lpb.f90.

lpb_solve()

subroutine ddx_lpb::lpb_solve	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(inout)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		type(ddx_state_type), intent(inout)	state,
		real(dp), intent(in)	tol,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Solve the ddLPB primal linear system.

Parameters

[in]	params	: General options
[in]	constants	: Precomputed constants
[in,out]	workspace	: Preallocated workspaces
[in,out]	state	: Solutions, guesses and relevant quantities
[in]	tol	: Tolerance for the iterative solvers
[in,out]	ddx_error	ddX error

Definition at line 188 of file ddx_lpb.f90.

lpb_solve_adjoint()

subroutine ddx_lpb::lpb_solve_adjoint	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(inout)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		type(ddx_state_type), intent(inout)	state,
		real(dp), intent(in)	tol,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Solve the adjoint ddLPB linear system.

Parameters

[in]	params	: General options
[in]	constants	: Precomputed constants
[in,out]	workspace	: Preallocated workspaces
[in,out]	state	: Solutions, guesses and relevant quantities
[in]	tol	: Tolerance for the iterative solvers
[in,out]	ddx_error	ddX error

Definition at line 236 of file ddx_lpb.f90.

lpb_solvation_force_terms()

subroutine ddx_lpb::lpb_solvation_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,
		real(dp), dimension(3, 3, constants % ncav), intent(in)	hessianphi_cav,
		real(dp), dimension(3, params % nsph), intent(out)	force,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Compute the solvation terms of the forces (solute aspecific). This must be summed to the solute specific term to get the full forces.

Parameters

[in]	params	: General options
[in]	constants	: Precomputed constants
[in,out]	workspace	: Preallocated workspaces
[in,out]	state	: Solutions and relevant quantities
[in]	hessianphi_cav	: Electric field gradient at the grid points
[out]	force	: Geometrical contribution to the forces
[in,out]	ddx_error	ddX error

Definition at line 286 of file ddx_lpb.f90.