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1 : !!****m* ABINIT/m_abstract_mover
2 : !! NAME
3 : !! m_abstract_mover
4 : !!
5 : !! FUNCTION
6 : !! This module contains the base type for all mover types.
7 : !!
8 : !!
9 : !! Datatypes:
10 : !!
11 : !! * abstract_mover_t: defines the base api of movers.
12 : !!
13 : !! Subroutines:
14 : !! TODO: add this when F2003 doc style is determined.
15 : !!
16 : !!
17 : !! COPYRIGHT
18 : !! Copyright (C) 2001-2026 ABINIT group (hexu)
19 : !! This file is distributed under the terms of the
20 : !! GNU General Public License, see ~abinit/COPYING
21 : !! or http://www.gnu.org/copyleft/gpl.txt .
22 : !! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
23 : !!
24 : !! SOURCE
25 :
26 :
27 : #if defined HAVE_CONFIG_H
28 : #include "config.h"
29 : #endif
30 :
31 : #include "abi_common.h"
32 :
33 : module m_abstract_mover
34 : use defs_basis
35 : use m_abicore
36 : use m_errors
37 :
38 : use m_random_xoroshiro128plus, only: rng_t
39 : use m_multibinit_dataset, only: multibinit_dtset_type
40 : use m_abstract_potential, only: abstract_potential_t
41 : use m_multibinit_cell, only: mbcell_t, mbsupercell_t
42 : use m_hashtable_strval, only: hash_table_t
43 : implicit none
44 : !!***
45 :
46 : private
47 :
48 : !-------------------------------------------------------------------!
49 : !>@brief Abstract_mover_t:
50 : !> abstract mover. All the movers should be derived from this.
51 : !> A mover defines the evolution of a structure.
52 : !> it will call the potentials to calculate the energy derivative and E
53 : !> and use that to move the states.
54 : !
55 : !-------------------------------------------------------------------!
56 : type ,public :: abstract_mover_t
57 : ! This is the abstract class of mover
58 : ! It do the following things:
59 : ! calculate d(var)/dt and integrate new var.
60 : ! call functions to calculate observables.
61 : ! interact with hist file.
62 :
63 : ! a pointer to the supercell structure
64 : type(mbsupercell_t), pointer:: supercell=>null()
65 : type(hash_table_t), pointer :: etable=>null()
66 : ! a label for each mover. For printing out information
67 : character (len=200) :: label="Abstract Mover"
68 : ! time step.
69 : real(dp) :: dt= 0.0
70 : ! total time
71 : real(dp) :: total_time =0.0
72 : ! temperature (NOTE: It is not the real temperature of
73 : ! the structure, but a preset value, even when it is not
74 : ! a constant temperature mover!!!)
75 : real(dp) :: temperature =0.0
76 : ! time for themalization
77 : real(dp) :: thermal_time =0.0
78 : ! A pointer to the random number generator
79 : ! It is initialized outside the mover (by the manager).
80 : type(rng_t), pointer :: rng=>null()
81 :
82 : contains
83 : !procedure:: initialize ! perhaps each effpot type should have own
84 : !procedure :: finalize
85 : procedure :: set_rng ! set the pointer to an random number generator
86 : procedure :: set_params ! set the parameters from input
87 : procedure :: set_initial_state ! initial state
88 : procedure:: run_one_step ! defines how the system evolves.
89 : !procedure:: run_time
90 : !procedure:: run_temperature
91 : procedure :: reset ! reset the mover
92 : procedure :: calc_observables ! call functions to calculate observables
93 : procedure :: write_hist ! write hist file
94 : end type abstract_mover_t
95 :
96 : contains
97 :
98 : !-------------------------------------------------------------------!
99 : ! set_rng:
100 : ! set the random number generator. The rng is already initialize
101 : ! outside.
102 : !-------------------------------------------------------------------!
103 6 : subroutine set_rng(self, rng)
104 : class(abstract_mover_t), intent(inout) :: self
105 : type(rng_t), target, intent(in) :: rng
106 6 : self%rng => rng
107 6 : end subroutine set_rng
108 :
109 : !-------------------------------------------------------------------!
110 : ! set_parms:
111 : ! set the variables using the input params
112 : !-------------------------------------------------------------------!
113 0 : subroutine set_params(self, params)
114 : ! set parameters from input file. (something else, like temperature for MvT calculation?)
115 : class(abstract_mover_t), intent(inout) :: self
116 : type(multibinit_dtset_type) :: params
117 0 : ABI_UNUSED_A(self)
118 0 : ABI_UNUSED_A(params)
119 0 : ABI_ERROR("set_params not implemented for this mover")
120 0 : end subroutine set_params
121 :
122 : !----------------------------------------------------------------------
123 : !> @brief set the pointer to supercell
124 : !> @param[in] supercell
125 : !-------------------------------------------------------------------!
126 : subroutine set_supercell(self, supercell)
127 : class(abstract_mover_t), intent(inout) :: self
128 : type(mbsupercell_t), target :: supercell
129 : self%supercell=>supercell
130 : end subroutine set_supercell
131 :
132 : !----------------------------------------------------------------------
133 : !> @brief set initial state.
134 : !>
135 : !> @param[in] mode: a integer to define the kind of initial state.
136 : !----------------------------------------------------------------------
137 0 : subroutine set_initial_state(self, mode)
138 : ! set initial positions, spin, etc
139 : class(abstract_mover_t), intent(inout) :: self
140 : integer, optional, intent(in) :: mode
141 :
142 0 : ABI_ERROR("set_initial_state not implemented for this mover")
143 0 : ABI_UNUSED_A(self)
144 : ABI_UNUSED(mode)
145 :
146 0 : end subroutine set_initial_state
147 :
148 : !-------------------------------------------------------------------!
149 : !> @brief: Run_one_step
150 : !> effpot: the potential (which do the calculation of E and dE/dvar)
151 : !> param[in]: effpot
152 : !> param[in]: (optional) displacement
153 : !> param[in]: (optional) strain
154 : !> param[in]: (optional) spin
155 : !> param[in]: (optional) lwf
156 : ! NOTE: No need to pass the variable already saved in the mover.
157 : ! e.g. For spin mover, do NOT pass the spin to it.
158 : ! The other variables are only required if there is coupling with
159 : ! the mover variable.
160 : !-------------------------------------------------------------------!
161 0 : subroutine run_one_step(self, effpot, displacement, strain, spin, lwf, energy_table)
162 : ! run one step. (For MC also?)
163 : class(abstract_mover_t), intent(inout) :: self
164 : real(dp), optional, intent(inout) :: displacement(:,:), strain(:,:), spin(:,:), lwf(:)
165 : type(hash_table_t), optional, intent(inout) :: energy_table
166 : class(abstract_potential_t), intent(inout) :: effpot
167 0 : ABI_UNUSED_A(self)
168 0 : ABI_UNUSED_A(effpot)
169 0 : ABI_UNUSED_A(displacement)
170 0 : ABI_UNUSED_A(strain)
171 0 : ABI_UNUSED_A(spin)
172 0 : ABI_UNUSED_A(lwf)
173 0 : ABI_UNUSED_A(energy_table)
174 0 : ABI_ERROR("run_one_step not implemented for this mover")
175 0 : end subroutine run_one_step
176 :
177 : !-------------------------------------------------------------------!
178 : ! Reset:
179 : ! Reset the mover.
180 : ! It is used, when multiple sets of move are needed, e.g. for various
181 : ! temperature.
182 : !-------------------------------------------------------------------!
183 0 : subroutine reset(self)
184 : ! reset the state of mover (e.g. counter->0)
185 : ! so it can be reused.
186 : class(abstract_mover_t), intent(inout) :: self
187 0 : ABI_UNUSED_A(self)
188 0 : ABI_ERROR("reset not implemented for this mover")
189 0 : end subroutine reset
190 :
191 : !-------------------------------------------------------------------!
192 : !> @brief: calc_observables: calculate observables
193 : !-------------------------------------------------------------------!
194 0 : subroutine calc_observables(self)
195 : ! call functions to calculate observables.
196 : class(abstract_mover_t), intent(inout) :: self
197 0 : ABI_UNUSED_A(self)
198 0 : ABI_ERROR("calc_observables not implemented for this mover")
199 0 : end subroutine calc_observables
200 :
201 : !-------------------------------------------------------------------!
202 : !> @brief Write_hist:
203 : ! write to hist file.
204 : !-------------------------------------------------------------------!
205 0 : subroutine write_hist(self)
206 : ! write to hist file
207 : class(abstract_mover_t), intent(inout) :: self
208 0 : ABI_UNUSED_A(self)
209 0 : ABI_ERROR("write_hist not implemented for this mover")
210 0 : end subroutine write_hist
211 :
212 : !-------------------------------------------------------------------!
213 : !> @breif: Get_state: the current state
214 : !-------------------------------------------------------------------!
215 : subroutine get_state(self, displacement, strain, spin, lwf, ihist)
216 : ! get the state of the ihist(th) step. ihist can be 0 (current), -1 (last), ... -maxhist..
217 : !Note that the params are optional so it will be returned only if asked for.
218 : class(abstract_mover_t), intent(in):: self
219 : real(dp), optional, intent(inout) :: displacement, strain, spin, lwf
220 : integer, optional, intent(in):: ihist
221 : ABI_UNUSED_A(self)
222 : ABI_UNUSED_A(displacement)
223 : ABI_UNUSED_A(strain)
224 : ABI_UNUSED_A(spin)
225 : ABI_UNUSED_A(lwf)
226 : ABI_UNUSED_A(ihist)
227 : ABI_ERROR("get_state not implemented for this mover")
228 : end subroutine get_state
229 :
230 :
231 :
232 0 : end module m_abstract_mover
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