Provide constructor for shift input. More...

Public Member Functions
type(shift_input) function	create_shift_input (state, solvent, alpb, gshift, molar_mass, rho, temperature)
	Consturctor for shift input to properly assign allocatable strings.

Data Fields
integer	state = 1
	Reference state.

real(wp)	gshift = 0.0_wp
	Solvent specific free energy shift.

real(wp), allocatable	molar_mass
	Molar mass of solvent.

real(wp), allocatable	rho
	Density of solvent.

real(wp)	temperature = 298.15_wp
	Temperature in Kelvin.

logical	alpb = .true.
	Linearized Poisson-Boltzmann model for parameter selection.

character(len=:), allocatable	solvent
	Solvent for parameter selection.

Detailed Description

Provide constructor for shift input.

Member Function/Subroutine Documentation

type(shift_input) function tblite_solvation_shift::shift_input::create_shift_input	(	integer, intent(in), optional	state,
		character(len=*), intent(in), optional	solvent,
		logical, intent(in), optional	alpb,
		real(wp), intent(in), optional	gshift,
		real(wp), intent(in), optional, allocatable	molar_mass,
		real(wp), intent(in), optional, allocatable	rho,
		real(wp), intent(in), optional	temperature )

Consturctor for shift input to properly assign allocatable strings.

Parameters

[in]	state	Reference state
[in]	solvent	Solvent for parameter selection
[in]	alpb	Use analytical linearized Poisson-Boltzmann model
[in]	gshift	Solvent specific free energy shift
[in]	molar_mass	Molar mass of solvent
[in]	rho	Density of solvent
[in]	temperature	Temperature in Kelvin

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