Provides solvent and state specific shifts to the free energy. More...

Data Types
interface	tblite_solvation_shift::shift_input
	Provide constructor for shift input. More...

interface	tblite_solvation_shift::shift_solvation
	Provide constructor for shift. More...

Functions/Subroutines
subroutine, public	tblite_solvation_shift::new_shift (self, input)
	Calculate the solvent and state shift.

Variables
type(enum_solution_state), parameter, public	tblite_solvation_shift::solution_state = enum_solution_state()
	Actual solvation state enumerator.

character(len= *), parameter	tblite_solvation_shift::label = "empirical free energy shift and standard state/solvent correction"
	Identifier for container.

Detailed Description

Provides solvent and state specific shifts to the free energy.

Function/Subroutine Documentation

subroutine, public tblite_solvation_shift::new_shift	(	type(shift_solvation)	self,
		type(shift_input), intent(in)	input )

Calculate the solvent and state shift.

Parameters

	self	Instance of the solvation model
[in]	input	Input for shift solvation

State shift