ddx_lpb Module Reference

High-level subroutines for ddlpb. More...

Functions/Subroutines
subroutine	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	lpb_energy (constants, state, esolv, ddx_error)
	Compute the ddLPB energy. More...
subroutine	lpb_guess (params, constants, workspace, state, tol, ddx_error)
	Do a guess for the primal ddLPB linear system. More...
subroutine	lpb_guess_adjoint (params, constants, workspace, state, tol, ddx_error)
	Do a guess for the adjoint ddLPB linear system. More...
subroutine	lpb_solve (params, constants, workspace, state, tol, ddx_error)
	Solve the ddLPB primal linear system. More...
subroutine	lpb_solve_adjoint (params, constants, workspace, state, tol, ddx_error)
	Solve the adjoint ddLPB linear system. More...
subroutine	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...
subroutine	lpb_derivative_setup (params, constants, workspace, state, ddx_error)
	This routines precomputes two intermediates for its later usage in the computation of analytical derivatives (forces or other). More...

Detailed Description

High-level subroutines for ddlpb.

Function/Subroutine Documentation

lpb_derivative_setup()

subroutine ddx_lpb::lpb_derivative_setup	(	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,
		type(ddx_error_type), intent(inout)	ddx_error
	)

This routines precomputes two intermediates for its later usage in the computation of analytical derivatives (forces or other).

Parameters

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

Definition at line 437 of file ddx_lpb.f90.