tblite_solvation_data_cds Module Reference

CDS parameters. More...

Functions/Subroutines
subroutine, public	get_cds_param (input, mol, method, error)
	Get CDS parameters.

Detailed Description

CDS parameters.

Function/Subroutine Documentation

get_cds_param()

subroutine, public tblite_solvation_data_cds::get_cds_param	(	type(cds_input), intent(inout)	input,
		type(structure_type), intent(in)	mol,
		character(len=*), intent(in)	method,
		type(error_type), intent(out), allocatable	error )

Get CDS parameters.

Parameters

[in,out]	input	Input of cds
[in]	mol	Molecular structure data
[in]	method	Method for parameter selection
[out]	error	Error handling

Internal parameter type