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1 : !!****m* ABINIT/m_primitive_potential
2 : !! NAME
3 : !! m_primitive_potential
4 : !!
5 : !! FUNCTION
6 : !! This module define the primitive potential type, which is a direct map to the xml file (or other format).
7 : !!
8 : !! Datatypes:
9 : !! primitive_potential_t
10 : !!
11 : !! Subroutines:
12 : !!
13 : !! * fill_supercell: use translation symmetry to fill the supercell.
14 : !! * load_from_file: load potential from file.
15 : !! * save_to_file: save to file.
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 : #include "abi_common.h"
31 :
32 : module m_primitive_potential
33 : use defs_basis
34 : use m_abicore
35 : use m_errors
36 : use m_supercell
37 : use m_multibinit_dataset , only: multibinit_dtset_type
38 : use m_multibinit_cell, only: mbcell_t, mbsupercell_t
39 : use m_supercell_maker, only: supercell_maker_t
40 : use m_abstract_potential, only: abstract_potential_t
41 : use m_potential_list, only: potential_list_t
42 : use m_mpi_scheduler, only: init_mpi_info
43 : implicit none
44 : private
45 : !!***
46 :
47 :
48 : !----------------------------------------------------------------------
49 : !> @brief Abstract primitve potential type
50 : !> It maps to a file which defines the potential
51 : !> therefore IO can be defined in this class
52 : !> And by using translation symmetry the supercell potential can be built
53 : !> using the fill_supercell method.
54 : !----------------------------------------------------------------------
55 : type ,public :: primitive_potential_t
56 : ! This is the abstract class of primitive potential
57 : ! It do the following things:
58 : type(mbcell_t), pointer :: primcell=>null()
59 : character(len=200) :: label="Abstract primitive potential"
60 : logical::has_displacement=.False.
61 : logical::has_strain=.False.
62 : logical::has_spin=.False.
63 : logical::has_lwf=.False.
64 : contains
65 : !procedure:: initialize ! perhaps each effpot type should have own
66 : procedure :: finalize
67 : procedure :: fill_supercell ! build potential for a supercell
68 : procedure :: load_from_files ! load potential from the file list defined in files file.
69 : end type primitive_potential_t
70 :
71 : contains
72 :
73 : !----------------------------------------------------------------------
74 : !> @brief finalize
75 : !----------------------------------------------------------------------
76 10 : subroutine finalize(self)
77 : class(primitive_potential_t), intent(inout) :: self
78 10 : nullify(self%primcell)
79 10 : self%label="Destroyed primitive potential"
80 10 : self%has_displacement=.False.
81 10 : self%has_strain=.False.
82 10 : self%has_spin=.False.
83 10 : self%has_lwf=.False.
84 10 : end subroutine finalize
85 :
86 :
87 : !----------------------------------------------------------------------
88 : !> @brief build potential for a supercell
89 : !> @param[in] input
90 : !> @param[out] output
91 : !----------------------------------------------------------------------
92 0 : subroutine fill_supercell(self, scmaker, params, scpot, supercell)
93 : class(primitive_potential_t), intent(inout) :: self
94 : type(supercell_maker_t), intent(inout) :: scmaker
95 : type(multibinit_dtset_type), intent(inout) :: params
96 : class(abstract_potential_t), pointer, intent(inout) :: scpot
97 : type(mbsupercell_t), target :: supercell
98 :
99 : ! Note that sc_pot is a pointer
100 : ! use a pointer to the specific potential which will be filled
101 : ! e.g. type(spin_potential_t), pointer :: tmp
102 : ! call tmp%initialize(....)
103 : ! set tmp
104 0 : ABI_UNUSED_A(self)
105 0 : ABI_UNUSED_A(scmaker)
106 0 : ABI_UNUSED_A(params)
107 0 : ABI_UNUSED_A(scpot)
108 0 : ABI_UNUSED_A(params)
109 0 : ABI_UNUSED_A(supercell)
110 0 : end subroutine fill_supercell
111 :
112 : !----------------------------------------------------------------------
113 : !> @brief load potential from files
114 : !>
115 : !> @param[in] params: parameter from input file
116 : !> @param[in] fnames: the list of files from files file
117 : !----------------------------------------------------------------------
118 0 : subroutine load_from_files(self, params, fnames)
119 : class(primitive_potential_t), intent(inout) :: self
120 : type(multibinit_dtset_type), intent(in) :: params
121 : character(len=fnlen), intent(in) :: fnames(:)
122 0 : ABI_UNUSED_A(self)
123 0 : ABI_UNUSED_A(params)
124 0 : ABI_UNUSED_A(fnames)
125 0 : ABI_ERROR("load_from_files for abstract primitive potential is not implemented.")
126 0 : end subroutine load_from_files
127 :
128 :
129 : !----------------------------------------------------------------------
130 : !> @brief save the potential to a file
131 : !> @param[in] fname: name of file to save the potential
132 : !----------------------------------------------------------------------
133 : subroutine save_to_file(self, fname)
134 : class(primitive_potential_t), intent(inout) :: self
135 : character(len=fnlen), intent(in) :: fname
136 : ABI_UNUSED_A(self)
137 : ABI_UNUSED_A(fname)
138 : end subroutine save_to_file
139 :
140 0 : end module m_primitive_potential
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