Type to check and store user input parameters. More...

Public Attributes
integer	model
	Model to use 1 for COSMO, 2 for PCM, 3 for LPB. More...

integer	force
	Whether computing analytical forces will be required (1) or not (0). More...

real(dp)	eps
	Relative dielectric permittivity. More...

real(dp)	kappa
	Debye-H"{u}ckel parameter. Referenced only in LPB model (model=3) More...

real(dp)	eta
	Regularization parameter. More...

real(dp)	se
	Shift of the regularization. -1 for interior, 0 for centered and 1 for outer regularization. More...

integer	lmax
	Maximal degree of modeling spherical harmonics. More...

integer	ngrid
	Number of Lebedev grid points on each sphere. More...

integer	maxiter
	Maximum number of iterations for the iterative solver. More...

integer	jacobi_ndiis
	Number of extrapolation points for Jacobi/DIIS solver. Referenced only if Jacobi solver is used. More...

integer	fmm
	Enable (1) or disable (0) use of FMM techniques. More...

integer	pm
	Maximal degree of spherical harmonics for a multipole expansion. If this value is -1 then no far-field FMM interactions are performed. More...

integer	pl
	Maximal degree of spherical harmonics for a local expansion. If this value is -1 then no far-field FMM interactions are performed. More...

integer	nproc
	Number of OpenMP threads to be used. Currently, only nproc=1 is supported as the ddX is sequential right now. More...

integer	nsph
	Number of atoms in the molecule. More...

real(dp), dimension(:, :), allocatable	csph
	Centers of atoms of a dimension (3, nsph). More...

real(dp), dimension(:), allocatable	rsph
	Array of radii of atoms of a dimension (nsph). More...

real(dp)	epsp = 1.0_dp
	Dielectric permittivity of the cavity (used by ddLPB), hardcoded to one. More...

integer	matvecmem
	integer matvecmem. Build hsp matrix to speed up matrix-vec product More...

character(len=255)	output_filename
	variable to enable debug printins: fname: name of the output file More...

integer	len_output_filename
	len_fname: actual length of the output file More...

logical	verbose
	verbose: true if printing is enabled More...

integer	iunit
	output unit More...

Detailed Description

Type to check and store user input parameters.

Definition at line 25 of file ddx_parameters.f90.

Member Data Documentation

◆ model

integer ddx_parameters::ddx_params_type::model

Model to use 1 for COSMO, 2 for PCM, 3 for LPB.

Definition at line 27 of file ddx_parameters.f90.

◆ force

integer ddx_parameters::ddx_params_type::force

Whether computing analytical forces will be required (1) or not (0).

Definition at line 29 of file ddx_parameters.f90.

◆ eps

real(dp) ddx_parameters::ddx_params_type::eps

Relative dielectric permittivity.

Definition at line 31 of file ddx_parameters.f90.

◆ kappa

real(dp) ddx_parameters::ddx_params_type::kappa

Debye-H"{u}ckel parameter. Referenced only in LPB model (model=3)

Definition at line 33 of file ddx_parameters.f90.

◆ eta

real(dp) ddx_parameters::ddx_params_type::eta

Regularization parameter.

Definition at line 35 of file ddx_parameters.f90.

◆ se

real(dp) ddx_parameters::ddx_params_type::se

Shift of the regularization. -1 for interior, 0 for centered and 1 for outer regularization.

Definition at line 38 of file ddx_parameters.f90.

◆ lmax

integer ddx_parameters::ddx_params_type::lmax

Maximal degree of modeling spherical harmonics.

Definition at line 40 of file ddx_parameters.f90.

◆ ngrid

integer ddx_parameters::ddx_params_type::ngrid

Number of Lebedev grid points on each sphere.

Definition at line 42 of file ddx_parameters.f90.

◆ maxiter

integer ddx_parameters::ddx_params_type::maxiter

Maximum number of iterations for the iterative solver.

Definition at line 44 of file ddx_parameters.f90.

◆ jacobi_ndiis

integer ddx_parameters::ddx_params_type::jacobi_ndiis

Number of extrapolation points for Jacobi/DIIS solver. Referenced only if Jacobi solver is used.

Definition at line 47 of file ddx_parameters.f90.

◆ fmm

integer ddx_parameters::ddx_params_type::fmm

Enable (1) or disable (0) use of FMM techniques.

Definition at line 49 of file ddx_parameters.f90.

◆ pm

integer ddx_parameters::ddx_params_type::pm

Maximal degree of spherical harmonics for a multipole expansion. If this value is -1 then no far-field FMM interactions are performed.

Definition at line 52 of file ddx_parameters.f90.

◆ pl

integer ddx_parameters::ddx_params_type::pl

Maximal degree of spherical harmonics for a local expansion. If this value is -1 then no far-field FMM interactions are performed.

Definition at line 55 of file ddx_parameters.f90.

◆ nproc

integer ddx_parameters::ddx_params_type::nproc

Number of OpenMP threads to be used. Currently, only nproc=1 is supported as the ddX is sequential right now.

Definition at line 58 of file ddx_parameters.f90.

◆ nsph

integer ddx_parameters::ddx_params_type::nsph

Number of atoms in the molecule.

Definition at line 60 of file ddx_parameters.f90.

◆ csph

real(dp), dimension(:, :), allocatable ddx_parameters::ddx_params_type::csph

Centers of atoms of a dimension (3, nsph).

Definition at line 62 of file ddx_parameters.f90.

◆ rsph

real(dp), dimension(:), allocatable ddx_parameters::ddx_params_type::rsph

Array of radii of atoms of a dimension (nsph).

Definition at line 64 of file ddx_parameters.f90.

◆ epsp

real(dp) ddx_parameters::ddx_params_type::epsp = 1.0_dp

Dielectric permittivity of the cavity (used by ddLPB), hardcoded to one.

Definition at line 66 of file ddx_parameters.f90.

◆ matvecmem

integer ddx_parameters::ddx_params_type::matvecmem

integer matvecmem. Build hsp matrix to speed up matrix-vec product

Definition at line 68 of file ddx_parameters.f90.

◆ output_filename

character(len=255) ddx_parameters::ddx_params_type::output_filename

variable to enable debug printins: fname: name of the output file

Definition at line 71 of file ddx_parameters.f90.

◆ len_output_filename

integer ddx_parameters::ddx_params_type::len_output_filename

len_fname: actual length of the output file

Definition at line 73 of file ddx_parameters.f90.

◆ verbose

logical ddx_parameters::ddx_params_type::verbose

verbose: true if printing is enabled

Definition at line 75 of file ddx_parameters.f90.

◆ iunit

integer ddx_parameters::ddx_params_type::iunit

output unit

Definition at line 77 of file ddx_parameters.f90.

The documentation for this type was generated from the following file:

src/ddx_parameters.f90

Public Attributes