ddx_pcm.f90 File Reference

Go to the source code of this file.

Modules
module	ddx_pcm
	High-level subroutines for ddpcm.

Functions/Subroutines
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...
subroutine	ddx_pcm::pcm_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

PCM solver

Version

1.0.0

Author

Aleksandr Mikhalev

Date

2021-02-25

Definition in file ddx_pcm.f90.