TABLE OF CONTENTS
ABINIT/m_effpot_mpi [ Modules ]
NAME
m_effpot_mpi
FUNCTION
Module for using the paralelisation of effective potential Container type is defined, and destruction, print subroutines This module is still experimental
COPYRIGHT
Copyright (C) 2010-2022 ABINIT group (AM) This file is distributed under the terms of the GNU General Public Licence, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
SOURCE
20 #if defined HAVE_CONFIG_H 21 #include "config.h" 22 #endif 23 24 #include "abi_common.h" 25 26 module m_effpot_mpi 27 28 use defs_basis 29 use m_xmpi 30 use m_errors 31 use m_abicore 32 use m_supercell,only: getPBCIndexes_supercell 33 34 implicit none 35 36 public :: effpot_mpi_init 37 public :: effpot_mpi_free
m_effpot_mpi/effpot_mpi_type [ Types ]
[ Top ] [ m_effpot_mpi ] [ Types ]
NAME
effective_potential_type
FUNCTION
datatype to set the parallelisation
SOURCE
49 type, public :: effpot_mpi_type 50 51 ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 52 ! This is for the parallelisation over the supercell 53 integer :: comm 54 ! local Communicator over all processors treating the same cell 55 56 integer :: my_rank 57 ! local Communicator over all processors treating the same cell 58 59 integer my_ncell 60 ! Number of cell treat by current proc 61 62 integer my_nrpt 63 ! Number of rpt/coefficient treat by current proc 64 65 integer,allocatable :: my_cells(:) 66 ! my_cells(my_ncell) 67 ! Number of each cells in the supercell treat by this CPU 68 69 integer,allocatable :: my_index_cells(:,:) 70 ! my_cells(4,my_ncell) 71 ! 1-3 are the indexes of the cells in the supercell treat by this CPU 72 ! dimension 4 is the index of the first atom in the cell 73 74 integer,allocatable :: my_rpt(:) 75 ! my_rpt(my_nrpt) 76 ! List of rpt treat by this CPU 77 78 integer,allocatable :: my_atmrpt_index(:,:) 79 ! my_cells(my_nrpt,my_ncell) 80 ! For each cell in the supercell and each rpt, give the index of the first atoms in the rpt cell 81 ! Take into acount the PBC. 82 83 end type effpot_mpi_type