Octopus
propagator_aetrs.F90
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1!! Copyright (C) 2023 Sebastian Ohlmann
2!!
3!! This program is free software; you can redistribute it and/or modify
4!! it under the terms of the GNU General Public License as published by
5!! the Free Software Foundation; either version 2, or (at your option)
6!! any later version.
7!!
8!! This program is distributed in the hope that it will be useful,
9!! but WITHOUT ANY WARRANTY; without even the implied warranty of
10!! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
11!! GNU General Public License for more details.
12!!
13!! You should have received a copy of the GNU General Public License
14!! along with this program; if not, write to the Free Software
15!! Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
16!! 02110-1301, USA.
17!!
18
19#include "global.h"
20
23 use debug_oct_m
24 use global_oct_m
26
27 implicit none
28
29 private
30 public :: &
32
34
35 type, extends(propagator_t) :: propagator_aetrs_t
36 private
37 end type propagator_aetrs_t
38
39 interface propagator_aetrs_t
40 procedure propagator_aetrs_constructor
41 end interface propagator_aetrs_t
42
43 !# doc_start aetrs_propagation_operations
44 ! Specific exponential mid-point propagation operations identifiers
45 character(len=ALGO_LABEL_LEN), public, parameter :: &
46 AETRS_START = 'AETRS_START', &
47 aetrs_finish = 'AETRS_FINISH', &
48 aetrs_first_half = 'AETRS_FIRST_HALF', &
49 aetrs_second_half = 'AETRS_SECOND_HALF', &
50 aetrs_extrapolate = 'AETRS_EXTRAPOLATE'
51
52 ! Specific exponential mid-point propagation operations
53 type(algorithmic_operation_t), public, parameter :: &
54 OP_AETRS_START = algorithmic_operation_t(aetrs_start, 'AETRS: start'), &
59 !# doc_end
60
61contains
62
63 ! ---------------------------------------------------------
64 function propagator_aetrs_constructor(dt) result(this)
65 float, intent(in) :: dt
66 type(propagator_aetrs_t), pointer :: this
67
69
70 allocate(this)
71
72 this%predictor_corrector = .false.
73 this%start_operation = op_aetrs_start
74 this%final_operation = op_aetrs_finish
75
76 call this%add_operation(op_aetrs_first_half)
77 call this%add_operation(op_aetrs_extrapolate)
78 call this%add_operation(op_aetrs_second_half)
79 call this%add_operation(op_update_couplings)
80 call this%add_operation(op_update_interactions)
81 call this%add_operation(op_iteration_done)
82 call this%add_operation(op_rewind_algorithm)
83
84 this%algo_steps = 1
85
86 this%dt = dt
87
90
92
93
94!! Local Variables:
95!! mode: f90
96!! coding: utf-8
97!! End:
This module implements the basic elements defining algorithms.
Definition: algorithm.F90:132
type(algorithmic_operation_t), parameter, public op_iteration_done
Definition: algorithm.F90:170
type(algorithmic_operation_t), parameter, public op_rewind_algorithm
Definition: algorithm.F90:170
type(algorithmic_operation_t), parameter, public op_update_couplings
Definition: algorithm.F90:170
type(algorithmic_operation_t), parameter, public op_update_interactions
Definition: algorithm.F90:170
type(algorithmic_operation_t), parameter, public op_aetrs_extrapolate
character(len=algo_label_len), parameter, public aetrs_finish
type(propagator_aetrs_t) function, pointer propagator_aetrs_constructor(dt)
character(len=algo_label_len), parameter, public aetrs_extrapolate
character(len=algo_label_len), parameter, public aetrs_first_half
character(len=algo_label_len), parameter, public aetrs_second_half
type(algorithmic_operation_t), parameter, public op_aetrs_first_half
type(algorithmic_operation_t), parameter, public op_aetrs_second_half
type(algorithmic_operation_t), parameter, public op_aetrs_finish
This module implements the basic propagator framework.
Definition: propagator.F90:108
Descriptor of one algorithmic operation.
Definition: algorithm.F90:154
Implements a propagator for Approximate ETRS.
Abstract class implementing propagators.
Definition: propagator.F90:129