ddx_parameters Module Reference

Module to treat properly user input parameters. More...

Data Types
type	ddx_params_type
	Type to check and store user input parameters. More...

Functions/Subroutines
subroutine	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	closest_supported_lebedev_grid (ngrid)
	Adjust a guess for the number of Lebedev grid points. More...
subroutine	params_free (params, ddx_error)
	Deallocate the parameter object. More...
subroutine	init_printing (params, ddx_error)
	Open the log file. More...
subroutine	finalize_printing (params)
	Close the log file. More...

Detailed Description

Module to treat properly user input parameters.

Function/Subroutine Documentation

params_init()

subroutine ddx_parameters::params_init	(	integer, intent(in)	model,
		integer, intent(in)	force,
		real(dp), intent(in)	eps,
		real(dp), intent(in)	kappa,
		real(dp), intent(in)	eta,
		real(dp), intent(in)	se,
		integer, intent(in)	lmax,
		integer, intent(in)	ngrid,
		integer, intent(in)	matvecmem,
		integer, intent(in)	maxiter,
		integer, intent(in)	jacobi_ndiis,
		integer, intent(in)	fmm,
		integer, intent(in)	pm,
		integer, intent(in)	pl,
		integer, intent(in)	nproc,
		integer, intent(in)	nsph,
		real(dp), dimension(3, nsph), intent(in)	csph,
		real(dp), dimension(nsph), intent(in)	rsph,
		character(len=255)	output_filename,
		type(ddx_params_type), intent(out)	params,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Initialize and check input parameters.

Parameters

[in]	model	Choose model: 1 for COSMO, 2 for PCM and 3 for LPB.
[in]	force	1 if forces will probably be required and 0 otherwise.
[in]	eps	Relative dielectric permittivity. eps > 1.
[in]	kappa	Debye-H"{u}ckel parameter. kappa > 0. Referenced only if the model is LPB.
[in]	eta	Regularization parameter. 0 < eta <= 1.
[in]	se	Shift of the regularization. -1 for interior, 0 for centered and 1 for outer regularization.
[in]	lmax	Maximal degree of modeling spherical harmonics. lmax >= 0.
[in]	ngrid	Number of Lebedev grid points ngrid >= 0.
[in]	matvecmem	handling of sparse matrices. 1 for precomputing them and keeping them in memory, 0 for direct matrix-vector products.
[in]	maxiter	Maximum number of iterations for an iterative solver. maxiter > 0.
[in]	jacobi_ndiis	Number of extrapolation points for Jacobi/DIIS solver. ndiis >= 1.
[in]	fmm	1 to use FMM acceleration and 0 otherwise.
[in]	pm	Maximal degree of multipole spherical harmonics. Ignored in the case fmm=0. Value -1 means no far-field FMM interactions are computed. pm >= -1.
[in]	pl	Maximal degree of local spherical harmonics. Ignored in the case fmm=0. Value -1 means no far-field FMM interactions are computed. pl >= -1.
[in]	nproc	Number of OpenMP threads to be used where applicable. nproc >= 0. If input nproc=0 then a default number of threads, controlled by the environment variable OMP_NUM_THREADS during runtime, will be used. If OpenMP support in ddX is disabled, only possible input values are 0 or 1 and both inputs lead to the same output nproc=1 since the library is not parallel.
[in]	nsph	Number of atoms. nsph > 0.
[in]	csph	Coordinates of atoms. Dimension is (3, nsph).
[in]	rsph	Van-der-Waals radii of atoms. Dimension is (nsph).
[in]	output_filename	file name of log file.
[out]	params	Object containing all inputs.
[in,out]	ddx_error	ddX error

Definition at line 120 of file ddx_parameters.f90.

closest_supported_lebedev_grid()

subroutine ddx_parameters::closest_supported_lebedev_grid

(

integer, intent(inout)

ngrid

)

Adjust a guess for the number of Lebedev grid points.

Parameters

[in,out]

ngrid

Approximate number of Lebedev grid points on input and actual number of grid points on exit. ngrid >= 0

Definition at line 323 of file ddx_parameters.f90.

params_free()

subroutine ddx_parameters::params_free	(	type(ddx_params_type), intent(inout)	params,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Deallocate the parameter object.

Parameters

[out]	params	User specified parameters
[in,out]	ddx_error	ddX error

Definition at line 344 of file ddx_parameters.f90.

init_printing()

subroutine ddx_parameters::init_printing	(	type(ddx_params_type), intent(inout)	params,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Open the log file.

Definition at line 367 of file ddx_parameters.f90.

finalize_printing()

subroutine ddx_parameters::finalize_printing

(

type(ddx_params_type), intent(inout)

params

)

Close the log file.

Definition at line 387 of file ddx_parameters.f90.