ddx 0.6.0
Libary for domain-decomposition methods for polarizable continuum models
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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... | |
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.
Definition in file ddx_parameters.f90.