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ABINIT/m_lattice_berendsen_NVT_mover [ Modules ]

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NAME

 m_lattice_berendsen_NVT_mover

FUNCTION

 This module contains the berendsen  (NVT) 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_NVT_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_NVT_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