tblite_solvation_shift::shift_solvation Type Reference

Provide constructor for shift. More...

Inheritance diagram for tblite_solvation_shift::shift_solvation:

Public Member Functions
procedure	update (self, mol, cache)
	Update cache from container.
procedure	get_engrad (self, mol, cache, energies, gradient, sigma)
	Get shift energy.
type(shift_solvation) function	create_shift (input)
	Type constructor for shift.
Public Member Functions inherited from tblite_container_type::container_type
procedure	update (self, mol, cache)
	Update container cache.
procedure	variable_info (self)
	Get information about density dependent quantities used in the energy.
procedure	get_engrad (self, mol, cache, energies, gradient, sigma)
	Evaluate non-selfconsistent part of the interaction.
procedure	get_energy (self, mol, cache, wfn, energies)
	Evaluate selfconsistent energy of the interaction.
procedure	get_potential (self, mol, cache, wfn, pot)
	Evaluate charge dependent potential shift from the interaction.
procedure	get_potential_gradient (self, mol, cache, wfn, pot)
	Evaluate gradient of charge dependent potential shift from the interaction.
procedure	get_gradient (self, mol, cache, wfn, gradient, sigma)
	Evaluate gradient contributions from the selfconsistent interaction.
procedure	info (self, verbosity, indent)
	Information on container.

Data Fields
real(wp)	total_shift
	total shift
Data Fields inherited from tblite_container_type::container_type
character(len=:), allocatable	label
	Label identifying this contribution.

Detailed Description

Provide constructor for shift.

Member Function/Subroutine Documentation

create_shift()

type(shift_solvation) function tblite_solvation_shift::shift_solvation::create_shift

(

type(shift_input), intent(in)

input

)

Type constructor for shift.

Returns

Instance of the solvation model

Parameters

[in]

input

Input for solvation shift

get_engrad()

procedure tblite_solvation_shift::shift_solvation::get_engrad	(	class(shift_solvation), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache,
		real(wp), dimension(:), intent(inout)	energies,
		real(wp), dimension(:, :), intent(inout), optional, contiguous	gradient,
		real(wp), dimension(:, :), intent(inout), optional, contiguous	sigma )

Get shift energy.

Parameters

[in]	self	Instance of the solvation model
[in]	mol	Molecular structure data
[in,out]	cache	Cached data between different runs
[in,out]	energies	Interaction energy
[in,out]	gradient	Interaction gradient
[in,out]	sigma	Interaction virial

update()

procedure tblite_solvation_shift::shift_solvation::update	(	class(shift_solvation), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache )

Update cache from container.

Parameters

[in]	self	Instance of the solvation model
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container

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

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