1! This file is part of xtb. 2! 3! Copyright (C) 2019-2020 Sebastian Ehlert 4! 5! xtb is free software: you can redistribute it and/or modify it under 6! the terms of the GNU Lesser General Public License as published by 7! the Free Software Foundation, either version 3 of the License, or 8! (at your option) any later version. 9! 10! xtb is distributed in the hope that it will be useful, 11! but WITHOUT ANY WARRANTY; without even the implied warranty of 12! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 13! GNU Lesser General Public License for more details. 14! 15! You should have received a copy of the GNU Lesser General Public License 16! along with xtb. If not, see <https://www.gnu.org/licenses/>. 17 18!> This data types wraps common restart data for calculator, the main purpose 19! of this data type is to keep the calculator free from data that is changed 20! in the course of the calculation. 21module xtb_type_restart 22 use xtb_type_wavefunction, only : TWavefunction 23 use xtb_gfnff_neighbourlist, only : TGFFNeighbourList 24 implicit none 25 private 26 27 public :: TRestart 28 29 30 !> Restart wrapper type 31 type :: TRestart 32 33 !> Tight binding wavefunction 34 type(TWavefunction) :: wfn 35 36 !> Force field topology 37 type(TGFFNeighbourList) :: nlist 38 39 end type TRestart 40 41 42contains 43 44 45end module xtb_type_restart 46