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ddx 0.6.8
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.