ddx_cosmo.f90 File Reference

Go to the source code of this file.

Modules
module	ddx_cosmo
	High-level subroutines for ddcosmo.

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_cosmo::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

Copyright

(c) 2020-2021 RWTH Aachen. All rights reserved.

ddX software

COSMO solver

Version

1.0.0

Author

Aleksandr Mikhalev

Date

2021-02-25

Definition in file ddx_cosmo.f90.