TABLE OF CONTENTS
ABINIT/m_lattice_berendsen_NPT_mover [ Modules ]
NAME
m_lattice_berendsen_NPT_mover
FUNCTION
This module contains the berendsen (NPT) lattice mover. The method is described in H.J.C. Berendsen, J.P.M. Postma, A. DiNola, and J.R. Haak, "Molecular dynamics with coupling to an external bath," J. Chem. Phys., 81 3684-3690 (1984) NOTE: that this method does NOT generate properly the thermostated ensemble. It does not have the correct distribution of the kinetic energy. However, it approches the target temperature exponentially without oscillation, for which the steps can be easily controlled. Datatypes: * lattice_berendsen_NPT_mover_t: defines the lattice movers Subroutines: TODO: add this when F2003 doc style is determined.
COPYRIGHT
Copyright (C) 2001-2024 ABINIT group (hexu) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
SOURCE
36 #if defined HAVE_CONFIG_H 37 #include "config.h" 38 #endif 39 40 #include "abi_common.h" 41 42 module m_lattice_berendsen_NPT_mover 43 use defs_basis 44 use m_abicore 45 use m_errors 46 47 use m_multibinit_dataset, only: multibinit_dtset_type 48 use m_abstract_potential, only: abstract_potential_t 49 use m_abstract_mover, only: abstract_mover_t 50 use m_lattice_mover, only: lattice_mover_t 51 use m_multibinit_cell, only: mbcell_t, mbsupercell_t 52 use m_random_xoroshiro128plus, only: rng_t 53 use m_hashtable_strval, only: hash_table_t