ddx_cosmo Module Reference

High-level subroutines for ddcosmo. More...

Functions/Subroutines
subroutine	cosmo_energy (constants, state, esolv, ddx_error)
	Compute the ddCOSMO energy. More...
subroutine	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	cosmo_guess (params, constants, workspace, state, ddx_error)
	Do a guess for the primal ddCOSMO linear system. More...
subroutine	cosmo_guess_adjoint (params, constants, workspace, state, ddx_error)
	Do a guess for the adjoint ddCOSMO linear system. More...
subroutine	cosmo_solve (params, constants, workspace, state, tol, ddx_error)
	Solve the primal ddCOSMO linear system. More...
subroutine	cosmo_solve_adjoint (params, constants, workspace, state, tol, ddx_error)
	Solve the adjoint ddCOSMO linear system. More...
subroutine	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	cosmo_derivative_setup (params, constants, workspace, state)
	This routines precomputes the intermediates to be used in the evaluation of ddCOSMO analytical derivatives. More...

Detailed Description

High-level subroutines for ddcosmo.

Function/Subroutine Documentation

cosmo_derivative_setup()

subroutine ddx_cosmo::cosmo_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
	)

This routines precomputes the intermediates to be used in the evaluation of ddCOSMO analytical derivatives.

Parameters

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

Definition at line 248 of file ddx_cosmo.f90.