Fortran interface: ddcosmo

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

Functions/Subroutines
subroutine	ddx_cosmo::cosmo_energy (constants, state, esolv, ddx_error)
	Compute the ddCOSMO energy. More...
subroutine	ddx_cosmo::cosmo_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_cosmo::cosmo_guess (params, constants, workspace, state, ddx_error)
	Do a guess for the primal ddCOSMO linear system. More...
subroutine	ddx_cosmo::cosmo_guess_adjoint (params, constants, workspace, state, ddx_error)
	Do a guess for the adjoint ddCOSMO linear system. More...
subroutine	ddx_cosmo::cosmo_solve (params, constants, workspace, state, tol, ddx_error)
	Solve the primal ddCOSMO linear system. More...
subroutine	ddx_cosmo::cosmo_solve_adjoint (params, constants, workspace, state, tol, ddx_error)
	Solve the adjoint ddCOSMO linear system. More...
subroutine	ddx_cosmo::cosmo_solvation_force_terms (params, constants, workspace, state, e_cav, force, ddx_error)
	Compute the solvation term of the forces (solute aspecific). This must be summed to the solute specific term to get the full forces. More...
subroutine	ddx_legacy::ddcosmo (params, constants, workspace, state, phi_cav, psi, e_cav, tol, esolv, force, ddx_error)
	ddCOSMO solver More...

Detailed Description

Exposed ddcosmo modules in the Fortran API.

Function/Subroutine Documentation

cosmo_energy()

subroutine ddx_cosmo::cosmo_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 ddCOSMO 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 32 of file ddx_cosmo.f90.

cosmo_setup()

subroutine ddx_cosmo::cosmo_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 58 of file ddx_cosmo.f90.

cosmo_guess()

subroutine ddx_cosmo::cosmo_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 ddCOSMO 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,out]	ddx_error	ddX error

Definition at line 87 of file ddx_cosmo.f90.

cosmo_guess_adjoint()

subroutine ddx_cosmo::cosmo_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 ddCOSMO 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,out]	ddx_error	ddX error

Definition at line 109 of file ddx_cosmo.f90.

cosmo_solve()

subroutine ddx_cosmo::cosmo_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 primal ddCOSMO 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 for the linear system solver
[in,out]	ddx_error	ddX error

Definition at line 132 of file ddx_cosmo.f90.

cosmo_solve_adjoint()

subroutine ddx_cosmo::cosmo_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 adjoint ddCOSMO 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 for the linear system solver
[in,out]	ddx_error	ddX error

Definition at line 163 of file ddx_cosmo.f90.

cosmo_solvation_force_terms()

subroutine ddx_cosmo::cosmo_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(inout)	force,
		type(ddx_error_type), intent(inout)	ddx_error
	)

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

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]	e_cav	electric field, size (3, ncav)
[in,out]	force	force term
[in,out]	ddx_error	ddX error

Definition at line 201 of file ddx_cosmo.f90.

ddcosmo()

subroutine ddx_legacy::ddcosmo	(	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
	)

ddCOSMO solver

Solves the problem within COSMO 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 342 of file ddx_legacy.f90.