tblite_solvation_cpcm Module Reference

Implicit solvation model based on a polarizable dielectric continuum. More...

Data Types
type	cpcm_input
	Input for CPCM solvation. More...
interface	cpcm_solvation
	Definition of polarizable continuum model. More...

Functions/Subroutines
subroutine, public	new_cpcm (self, mol, input, error)
	Create new electric field container.

Variables
character(len= *), parameter	label = "polarizable continuum model"
	Identifier for container.

Detailed Description

Implicit solvation model based on a polarizable dielectric continuum.

Function/Subroutine Documentation

new_cpcm()

subroutine, public tblite_solvation_cpcm::new_cpcm	(	type(cpcm_solvation), intent(out)	self,
		type(structure_type), intent(in)	mol,
		type(cpcm_input), intent(in)	input,
		type(error_type), intent(out), allocatable	error )

Create new electric field container.

Parameters

[out]	self	Instance of the solvation model
[in]	mol	Molecular structure data
[in]	input	Input for CPCM solvation
[out]	error	Error handling