Line data Source code
1 : !!****m* ABINIT/m_tdep_utils
2 : !! NAME
3 : !! m_tdep_utils
4 : !!
5 : !! FUNCTION
6 : !! This module contains utility routines of atdep, printing the header and
7 : !! the acknowledgments in the output file.
8 : !!
9 : !! COPYRIGHT
10 : !! Copyright (C) 2011-2026 ABINIT group (GA,FB,JB)
11 : !! This file is distributed under the terms of the
12 : !! GNU General Public License, see ~abinit/COPYING
13 : !! or http://www.gnu.org/copyleft/gpl.txt .
14 : !!
15 : !! SOURCE
16 :
17 : #if defined HAVE_CONFIG_H
18 : #include "config.h"
19 : #endif
20 :
21 : #include "abi_common.h"
22 :
23 : module m_tdep_utils
24 :
25 : use defs_basis
26 : use m_errors
27 : use m_abicore
28 : use m_xmpi
29 : use m_io_tools
30 : use m_build_info, only : abinit_version
31 : use m_specialmsg, only : herald
32 :
33 : implicit none
34 : !!***
35 :
36 : public :: tdep_print_header
37 : public :: tdep_print_Aknowledgments
38 :
39 : contains
40 :
41 : !=====================================================================================================
42 :
43 : !!****f* ABINIT/m_tdep_utils/tdep_print_header
44 : !! NAME
45 : !! tdep_print_header
46 : !!
47 : !! FUNCTION
48 : !! Print the header of atdep (code name, version, date, ...).
49 : !!
50 : !! INPUTS
51 : !! unt = Unit number of the file to write in.
52 : !!
53 : !! OUTPUT
54 : !! Only writing.
55 : !!
56 : !! SOURCE
57 :
58 46 : subroutine tdep_print_header(unt)
59 :
60 : integer, intent(in) :: unt
61 : character (len=5) :: code_name
62 :
63 46 : code_name = 'ATDEP'
64 :
65 46 : call herald(code_name,abinit_version,unt)
66 :
67 46 : end subroutine tdep_print_header
68 : !!***
69 :
70 : !=====================================================================================================
71 :
72 : !!****f* ABINIT/m_tdep_utils/tdep_print_Aknowledgments
73 : !! NAME
74 : !! tdep_print_Aknowledgments
75 : !!
76 : !! FUNCTION
77 : !! Print the end-of-calculation banner and the suggested references
78 : !! to be cited.
79 : !!
80 : !! INPUTS
81 : !! unt = Unit number of the file to write in.
82 : !!
83 : !! OUTPUT
84 : !! Only writing.
85 : !!
86 : !! SOURCE
87 :
88 46 : subroutine tdep_print_Aknowledgments(unt)
89 :
90 : integer, intent(in) :: unt
91 :
92 46 : write(unt,*) ' '
93 46 : write(unt,'(a)') ' #############################################################################'
94 46 : write(unt,'(a)') ' ######################### CALCULATION COMPLETED #############################'
95 46 : write(unt,'(a)') ' #############################################################################'
96 46 : write(unt,'(a)') ' Suggested references for the acknowledgment of ABINIT usage.'
97 46 : write(unt,'(a)') ' '
98 46 : write(unt,'(a)') ' The users of ABINIT have little formal obligations with respect to the ABINIT group'
99 46 : write(unt,'(a)') ' (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).'
100 46 : write(unt,'(a)') ' However, it is common practice in the scientific literature,'
101 46 : write(unt,'(a)') ' to acknowledge the efforts of people that have made the research possible.'
102 46 : write(unt,'(a)') ' In this spirit, please find below suggested citations of work written by ABINIT developers,'
103 46 : write(unt,'(a)') ' corresponding to implementations inside of ABINIT that you have used in the present run.'
104 46 : write(unt,'(a)') ' Note also that it will be of great value to readers of publications presenting these results,'
105 46 : write(unt,'(a)') ' to read papers enabling them to understand the theoretical formalism and details'
106 46 : write(unt,'(a)') ' of the ABINIT implementation.'
107 46 : write(unt,'(a)') ' For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.'
108 46 : write(unt,'(a)') ' '
109 46 : write(unt,'(a)') ' [1] Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials.'
110 46 : write(unt,'(a)') ' M.J. Verstraete et al., J. Chem. Phys. 163, 164126 (2025).' ! [[cite:Verstraete2025]]
111 46 : write(unt,'(a)') ' Strong suggestion to cite this paper in your publications, as the generic paper describing ABINIT.'
112 46 : write(unt,'(a)') ' '
113 46 : write(unt,'(a)') ' [2] a-TDEP: Temperature Dependent Effective Potential for Abinit '
114 46 : write(unt,'(a)') ' -- Lattice dynamic properties including anharmonicity'
115 46 : write(unt,'(a)') ' F. Bottin, J. Bieder and J. Bouchet, Comput. Phys. Comm. 254, 107301 (2020).' ! [[cite:Bottin2020]]
116 46 : write(unt,'(a)') ' Strong suggestion to cite this paper in your publications.'
117 46 : write(unt,'(a)') ' '
118 46 : write(unt,'(a)') ' [3] Thermal evolution of vibrational properties of alpha-U'
119 46 : write(unt,'(a)') ' J. Bouchet and F. Bottin, Phys. Rev. B 92, 174108 (2015).' ! [[cite:Bouchet2015]]
120 46 : write(unt,'(a)') ' Strong suggestion to cite this paper in your publications.'
121 46 : write(unt,'(a)') ' '
122 46 : write(unt,'(a)') ' [4] Lattice dynamics of anharmonic solids from first principles'
123 46 : write(unt,'(a)') ' O. Hellman, I.A. Abrikosov and S.I. Simak, Phys. Rev. B 84, 180301(R) (2011).' ! [[cite:Hellman2011]]
124 46 : write(unt,'(a)') ' '
125 46 : write(unt,'(a)') ' [5] Temperature dependent effective potential method for accurate free energy calculations of solids'
126 46 : write(unt,'(a)') ' O. Hellman, P. Steneteg, I.A. Abrikosov and S.I. Simak, Phys. Rev. B 87, 104111 (2013).' ! [[cite:Hellman2013]]
127 :
128 46 : end subroutine tdep_print_Aknowledgments
129 : !!***
130 :
131 : !=====================================================================================================
132 :
133 : end module m_tdep_utils
134 : !!***
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