TABLE OF CONTENTS

ABINIT/m_potential_list [ Modules ]

[ Top ] [ Modules ]

NAME

 m_potential_list

FUNCTION

 This module contains the potential_list potential. It is made of list of pointers to potentials,
 and has all the functionality of a potential
 It is to represent the equation H=\sum_i H_i
 with dH/dx = \sum_i dH_i/dx

 Datatypes:

 * potential_list_t: list of abstract_potential_t, which is essentially a list of pointer to abstract_potential_t
    itself is also a effpot type, and its energy, 1st derivative to energy are the sum of all items.
 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

29 #if defined HAVE_CONFIG_H
30 #include "config.h"
31 #endif
32 
33 #include "abi_common.h"
34 
35 module m_potential_list
36   use defs_basis
37   use m_abicore
38   use m_errors
39   use m_xmpi
40   use m_mpi_scheduler, only: init_mpi_info
41   use m_multibinit_dataset, only: multibinit_dtset_type
42   use m_abstract_potential, only: abstract_potential_t
43   use m_multibinit_cell, only: mbcell_t, mbsupercell_t
44   use m_hashtable_strval, only: hash_table_t
45 
46   implicit none

defs_abitypes/effpot_pointer_t [ Types ]

[ Top ] [ defs_abitypes ] [ Types ]

NAME

 effpot_pointer_t

FUNCTION

 class pointer to abstract potentials. Only here because
 Fortran does not allow array of pointers! So we must put
 pointer to an type and make an array of this type.
 It should only be used in potential_list_t.

SOURCE

60   type, private:: effpot_pointer_t ! pointer to effpot
61      class(abstract_potential_t) , pointer :: ptr=>null()
62   end type effpot_pointer_t

defs_abitypes/potential_list_t [ Types ]

[ Top ] [ defs_abitypes ] [ Types ]

NAME

 potential_list_t

FUNCTION

 A potential which is made of a list of potentials.
 H=\sum_i H_i

SOURCE

74   type, public, extends(abstract_potential_t) :: potential_list_t
75      integer :: size=0  ! size is the USED number of potentials in the list
76      integer :: capacity=0  ! capacity is the number of places allocated for potentials
77      type(effpot_pointer_t), allocatable :: list(:) ! A list of pointer type to potentials
78    contains
79      procedure :: initialize ! make an empty list
80      procedure :: ipot       ! return the i'th potential
81      procedure :: set_supercell ! pointer to supercell and set_supercell for all pot in list
82      procedure :: set_params
83      procedure :: finalize
84      procedure :: append  ! add a potential to the list
85      procedure :: calculate ! each potential in list do calculate and then sum.
86      procedure :: get_delta_E ! currently only used in spin potential, 
87                               ! to calculate energy difference when one spin changes.
88 
89      procedure :: get_delta_E_lwf ! currently only used in lwf potential, 
90   end type potential_list_t