tblite_solvation Module Reference

Proxy module for implicit solvation models. More...

Functions/Subroutines
subroutine, public	new_solvation (solv, mol, input, error, method)
	Create new solvation model from input data.
subroutine, public	new_solvation_cds (solv, mol, input, error, method)
	Create new cds solvation model from input data.
subroutine, public	new_solvation_shift (solv, input, error, method)
	Create new solvation shift from input data.

Detailed Description

Proxy module for implicit solvation models.

Function/Subroutine Documentation

new_solvation()

subroutine, public tblite_solvation::new_solvation	(	class(solvation_type), intent(out), allocatable	solv,
		type(structure_type), intent(in)	mol,
		type(solvation_input), intent(in)	input,
		type(error_type), intent(out), allocatable	error,
		character(len=*), intent(in), optional	method )

Create new solvation model from input data.

Parameters

[out]	solv	Instance of the solvation model
[in]	mol	Molecular structure data
[in]	input	Input data
[out]	error	Error handling
[in]	method	Method for parameter selection

scratch input

new_solvation_cds()

subroutine, public tblite_solvation::new_solvation_cds	(	class(solvation_type), intent(out), allocatable	solv,
		type(structure_type), intent(in)	mol,
		type(solvation_input), intent(in)	input,
		type(error_type), intent(out), allocatable	error,
		character(len=*), intent(in), optional	method )

Create new cds solvation model from input data.

Parameters

[out]	solv	Instance of the solvation model
[in]	mol	Molecular structure data
[in]	input	Input data
[out]	error	Error handling
[in]	method	Method for parameter selection

scratch input

new_solvation_shift()

subroutine, public tblite_solvation::new_solvation_shift	(	class(solvation_type), intent(out), allocatable	solv,
		type(solvation_input), intent(in)	input,
		type(error_type), intent(out), allocatable	error,
		character(len=*), intent(in), optional	method )

Create new solvation shift from input data.

Parameters

[out]	solv	Instance of the solvation model
[in]	input	Input data
[out]	error	Error handling
[in]	method	Method for parameter selection

scratch input