Fortran interface: ddpcm

Exposed ddpcm modules in the Fortran API. More...

Functions/Subroutines
subroutine	ddx_legacy::ddpcm (params, constants, workspace, state, phi_cav, psi, e_cav, tol, esolv, force, ddx_error)
	ddPCM solver More...
subroutine	ddx_pcm::pcm_energy (constants, state, esolv, ddx_error)
	Compute the ddPCM energy. More...
subroutine	ddx_pcm::pcm_setup (params, constants, workspace, state, phi_cav, psi, ddx_error)
	Given the potential at the cavity points, assemble the RHS for ddCOSMO or for ddPCM. More...
subroutine	ddx_pcm::pcm_guess (params, constants, workspace, state, ddx_error)
	Do a guess for the primal ddPCM linear system. More...
subroutine	ddx_pcm::pcm_guess_adjoint (params, constants, workspace, state, ddx_error)
	Do a guess for the adjoint ddPCM linear system. More...
subroutine	ddx_pcm::pcm_solve (params, constants, workspace, state, tol, ddx_error)
	Solve the ddPCM primal linear system. More...
subroutine	ddx_pcm::pcm_solve_adjoint (params, constants, workspace, state, tol, ddx_error)
	Solve the ddPCM adjpint linear system. More...
subroutine	ddx_pcm::pcm_solvation_force_terms (params, constants, workspace, state, e_cav, force, ddx_error)
	Compute the solvation contribution to the ddPCM forces. More...

Detailed Description

Exposed ddpcm modules in the Fortran API.

Function/Subroutine Documentation

ddpcm()

subroutine ddx_legacy::ddpcm	(	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(constants % ncav), intent(in)	phi_cav,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	psi,
		real(dp), dimension(3, constants % ncav), intent(in)	e_cav,
		real(dp), intent(in)	tol,
		real(dp), intent(out)	esolv,
		real(dp), dimension(3, params % nsph), intent(out), optional	force,
		type(ddx_error_type), intent(inout)	ddx_error
	)

ddPCM solver

Solves the problem within PCM model 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)
[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 420 of file ddx_legacy.f90.

pcm_energy()

subroutine ddx_pcm::pcm_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 ddPCM 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 31 of file ddx_pcm.f90.

pcm_setup()

subroutine ddx_pcm::pcm_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,
		real(dp), dimension(constants % ncav), intent(in)	phi_cav,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	psi,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Given the potential at the cavity points, assemble the RHS for ddCOSMO or for ddPCM.

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]	psi	representation of the solute density
[in,out]	ddx_error	ddX error

Definition at line 55 of file ddx_pcm.f90.

pcm_guess()

subroutine ddx_pcm::pcm_guess	(	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
	)

Do a guess for the primal ddPCM 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)

Definition at line 83 of file ddx_pcm.f90.

pcm_guess_adjoint()

subroutine ddx_pcm::pcm_guess_adjoint	(	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
	)

Do a guess for the adjoint ddPCM 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)

Definition at line 105 of file ddx_pcm.f90.

pcm_solve()

subroutine ddx_pcm::pcm_solve	(	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), intent(in)	tol,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Solve the ddPCM primal linear system.

Parameters

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

Definition at line 128 of file ddx_pcm.f90.

pcm_solve_adjoint()

subroutine ddx_pcm::pcm_solve_adjoint	(	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), intent(in)	tol,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Solve the ddPCM adjpint 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 182 of file ddx_pcm.f90.

pcm_solvation_force_terms()

subroutine ddx_pcm::pcm_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, constants % ncav), intent(in)	e_cav,
		real(dp), dimension(3, params % nsph), intent(out)	force,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Compute the solvation contribution to the ddPCM forces.

Parameters

[in]	params	: General options
[in]	constants	: Precomputed constants
[in,out]	workspace	: Preallocated workspaces
[in,out]	state	: Solutions and relevant quantities
[in]	e_cav	electric field, size (3, ncav)
[out]	force	: Geometrical contribution to the forces
[in,out]	ddx_error	ddX error

Definition at line 239 of file ddx_pcm.f90.