ddx_legacy Module Reference

Routines which are only used by the tests and should not be used by external software. More...

Functions/Subroutines
subroutine	mkrhs (params, constants, workspace, phi_flag, phi_cav, grad_flag, gradphi_cav, hessian_flag, hessianphi_cav, psi, charges)
	Compute potential, its gradient and hessian in cavity points. More...
subroutine	ddsolve_legacy (ddx_data, state, phi_cav, e_cav, hessianphi_cav, psi, tol, esolv, force, ddx_error)
	Main solver routine. More...
subroutine	ddcosmo (params, constants, workspace, state, phi_cav, psi, e_cav, tol, esolv, force, ddx_error)
	ddCOSMO solver More...
subroutine	ddpcm (params, constants, workspace, state, phi_cav, psi, e_cav, tol, esolv, force, ddx_error)
	ddPCM solver More...
subroutine	ddlpb (params, constants, workspace, state, phi_cav, e_cav, psi, tol, esolv, hessianphi_cav, force, ddx_error)
	ddLPB solver More...

Detailed Description

Routines which are only used by the tests and should not be used by external software.

Function/Subroutine Documentation

mkrhs()

subroutine ddx_legacy::mkrhs	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		integer, intent(in)	phi_flag,
		real(dp), dimension(constants % ncav), intent(out)	phi_cav,
		integer, intent(in)	grad_flag,
		real(dp), dimension(3, constants % ncav), intent(out)	gradphi_cav,
		integer, intent(in)	hessian_flag,
		real(dp), dimension(3, 3, constants % ncav), intent(out)	hessianphi_cav,
		real(dp), dimension(constants % nbasis, params % nsph), intent(out)	psi,
		real(dp), dimension(params % nsph), intent(in)	charges
	)

Compute potential, its gradient and hessian in cavity points.

If ddx_data is FMM-ready then approximate output is computed by the FMM.

Parameters

[in]	params	parameters data structure
[in]	constants	constants data structure
[in]	worskpace	temporary arrays data structure
[in]	phi_flag	1 if need to produce output potential
[out]	phi_cav	Potential at cavity points. Referenced only if phi_flag=1
[in]	grad_flag	1 if need to produce gradient of potential
[out]	gradphi_cav	Potential at cavity points. Referenced only if grad_flag=1
[in]	hessian_flag	1 if need to produce hessian of potential
[out]	hessianphi_cav	Potential at cavity points. Referenced only if hessian_flag=1

Definition at line 25 of file ddx_legacy.f90.

ddsolve_legacy()

subroutine ddx_legacy::ddsolve_legacy	(	type(ddx_type), intent(inout)	ddx_data,
		type(ddx_state_type), intent(inout)	state,
		real(dp), dimension(ddx_data % constants % ncav), intent(in)	phi_cav,
		real(dp), dimension(3, ddx_data % constants % ncav), intent(in)	e_cav,
		real(dp), dimension(3, ddx_data % constants % ncav), intent(in)	hessianphi_cav,
		real(dp), dimension(ddx_data % constants % nbasis, ddx_data % params % nsph), intent(in)	psi,
		real(dp), intent(in)	tol,
		real(dp), intent(out)	esolv,
		real(dp), dimension(3, ddx_data % params % nsph), intent(out)	force,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Main solver routine.

Solves the problem within COSMO model using a domain decomposition approach.

Parameters

[in]	ddx_data	ddX object with all input information
[in]	phi_cav	Potential at cavity points
[in]	e_cav	Gradient of the eletric potential at cavity points
[in]	hessianphi_cav	Hessian of the eletric potential at cavity points
[in,out]	state	ddx state (contains RHSs and solutions)
[in]	psi	RHS of the adjoint problem
[in]	tol
[out]	esolv	Solvation energy
[out]	force	Analytical forces
[in,out]	ddx_error	ddX error

Definition at line 285 of file ddx_legacy.f90.

ddlpb()

subroutine ddx_legacy::ddlpb	(	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,
		real(dp), intent(in)	tol,
		real(dp), intent(out)	esolv,
		real(dp), dimension(3, 3, constants % ncav), intent(in), optional	hessianphi_cav,
		real(dp), dimension(3, params % nsph), intent(out), optional	force,
		type(ddx_error_type), intent(inout)	ddx_error
	)

ddLPB solver

Solves the LPB problem using a domain decomposition approach.

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]	phi_cav	Potential at cavity points, size (ncav) @params[in] e_cav: Electric field at cavity points, size (3, ncav)
[in]	psi	Representation of the solute potential in spherical harmonics, size (nbasis, nsph)
[in]	tol	Tolerance for the linear system solver
[out]	esolv	Solvation energy
[out]	force	Solvation contribution to the forces
[in,out]	ddx_error	ddX error

Definition at line 499 of file ddx_legacy.f90.