ddx 0.6.0
Libary for domain-decomposition methods for polarizable continuum models
ddx_parameters.f90 File Reference

Go to the source code of this file.

Data Types

type  ddx_parameters::ddx_params_type
 Type to check and store user input parameters. More...
 

Modules

module  ddx_parameters
 Module to treat properly user input parameters.
 

Functions/Subroutines

subroutine ddx_parameters::params_init (model, force, eps, kappa, eta, se, lmax, ngrid, matvecmem, maxiter, jacobi_ndiis, fmm, pm, pl, nproc, nsph, csph, rsph, output_filename, params, ddx_error)
 Initialize and check input parameters. More...
 
subroutine ddx_parameters::closest_supported_lebedev_grid (ngrid)
 Adjust a guess for the number of Lebedev grid points. More...
 
subroutine ddx_parameters::params_free (params, ddx_error)
 Deallocate the parameter object. More...
 
subroutine ddx_parameters::init_printing (params, ddx_error)
 Open the log file. More...
 
subroutine ddx_parameters::finalize_printing (params)
 Close the log file. More...
 

Detailed Description

ddX software

The type ddx_params_type is defined here along with its routines meant to init, deinit and read it from a file in certain fromats. All the new code to read user input from different file formats shall be added here.

Version
1.0.0
Author
Aleksandr Mikhalev
Date
2021-06-15

Definition in file ddx_parameters.f90.