tblite_solvation_data::solvent_data Interface Reference

Solvent specific parameters. More...

Public Member Functions
pure type(solvent_data) function	get_solvent_data (solvent)
	Get solvent parameters, in case the solvent is not known the ideal conductor is assumed.

Data Fields
real(wp)	eps
real(wp)	n
real(wp)	alpha
real(wp)	beta
real(wp)	gamma
real(wp)	phi2
real(wp)	psi2
character(len=:), allocatable	solvent

Detailed Description

Solvent specific parameters.

Member Function/Subroutine Documentation

get_solvent_data()

pure type(solvent_data) function tblite_solvation_data::solvent_data::get_solvent_data

(

character(len=*), intent(in)

solvent

)

Get solvent parameters, in case the solvent is not known the ideal conductor is assumed.

Parameters

[in]

solvent

Name of solvent

Returns

Solvent data

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

• /home/runner/work/tblite/tblite/src/tblite/solvation/data.f90