ddx Module Reference

High-level module of the ddX software. More...

Functions/Subroutines
subroutine	ddfromfile (fname, ddx_data, tol, charges, ddx_error)
	Read the configuration from ddX input file and return a ddx_data structure. More...
subroutine	ddinit (model, nsph, coords, radii, eps, ddx_data, ddx_error, force, kappa, eta, shift, lmax, ngrid, incore, maxiter, jacobi_ndiis, enable_fmm, pm, pl, nproc, logfile, adjoint, eps_int)
	Wrapper to the initialization routine which supports optional arguments. This will make future maintenance easier. More...
subroutine	ddrun (ddx_data, state, electrostatics, psi, tol, esolv, ddx_error, force, read_guess)
	Main solver routine. More...
subroutine	setup (params, constants, workspace, state, electrostatics, psi, ddx_error)
	Setup the state for the different models. More...
subroutine	fill_guess (params, constants, workspace, state, tol, ddx_error)
	Do a guess for the primal linear system for the different models. More...
subroutine	fill_guess_adjoint (params, constants, workspace, state, tol, ddx_error)
	Do a guess for the adjoint linear system for the different models. More...
subroutine	solve (params, constants, workspace, state, tol, ddx_error)
	Solve the primal linear system for the different models. More...
subroutine	solve_adjoint (params, constants, workspace, state, tol, ddx_error)
	Solve the adjoint linear system for the different models. More...
subroutine	energy (params, constants, workspace, state, solvation_energy, ddx_error)
	Compute the energy for the different models. More...
subroutine	solvation_force_terms (params, constants, workspace, state, electrostatics, force, ddx_error)
	Compute the solvation terms of the forces (solute aspecific) for the different models. This must be summed to the solute specific term to get the full forces. More...

Detailed Description

High-level module of the ddX software.