tblite_solvation_alpb::alpb_input Type Reference

Input for ALPB solvation. More...

Public Member Functions
type(alpb_input) function	create_alpb_input (dielectric_const, solvent, alpb, kernel)
	Consturctor for ALPB input to properly assign allocatable strings.

Data Fields
real(wp)	dielectric_const
	Dielectric constant.
real(wp)	born_scale = 1.0_wp
	Scaling factor for Born radii.
real(wp)	born_offset = 0.0_wp
	Offset parameter for Born radii integration.
real(wp), dimension(:), allocatable	rvdw
	Van-der-Waals radii for all species.
real(wp), dimension(:), allocatable	descreening
	Dielectric descreening parameter.
integer	kernel = born_kernel%p16
	Interaction kernel.
logical	alpb = .true.
	Use analytical linearized Poisson-Boltzmann model.
character(len=:), allocatable	solvent
	Solvent for parameter selection.

Detailed Description

Input for ALPB solvation.

Provide constructor for ALPB input.

Member Function/Subroutine Documentation

create_alpb_input()

type(alpb_input) function tblite_solvation_alpb::alpb_input::create_alpb_input	(	real(wp), intent(in)	dielectric_const,
		character(len=*), intent(in), optional	solvent,
		logical, intent(in), optional	alpb,
		integer, intent(in), optional	kernel )

Consturctor for ALPB input to properly assign allocatable strings.

Parameters

[in]	dielectric_const	Dielectric constant
[in]	solvent	Solvent for parameter selection
[in]	alpb	Use analytical linearized Poisson-Boltzmann model
[in]	kernel	Interaction kernel

---

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

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