TABLE OF CONTENTS
ABINIT/m_spin_ncfile [ Modules ]
NAME
m_spin_ncfile
FUNCTION
This module contains the wrapper for writting spin hist netcdf file. Unlike the m_spin_potential, inside netcdf, there should be not only the data of magnetic atoms, but also the whole lattice (which do not move). Datatypes: spin_ncfile_t Subroutines: * spin_ncfile_t_init * spin_ncfile_t_write_parameters (write parameters) * spin_ncfile_t_def_sd (define spin dynamics related dimensions and ids) * spin_ncfile_t_write_primitive_cell (write primitive cell information) * spin_ncfile_t_write_supercell (write supercell information) * spin_ncfile_t_write_one_step (write one step of spin dynamics) * spin_ncfile_t_close (close and save netcdf file) TODO hexu: should consider carefully what to write.
COPYRIGHT
Copyright (C) 2001-2022 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
33 #if defined HAVE_CONFIG_H 34 #include "config.h" 35 #endif 36 37 38 #include "abi_common.h" 39 40 module m_spin_ncfile 41 use defs_basis 42 use m_abicore 43 use m_errors 44 use m_xmpi 45 use m_nctk 46 use m_spin_hist , only: spin_hist_t 47 use m_spin_primitive_potential, only: spin_primitive_potential_t 48 use m_spin_potential , only: spin_potential_t 49 use m_multibinit_dataset, only: multibinit_dtset_type 50 !use m_multibinit_supercell, only: mb_supercell_t 51 use m_multibinit_cell, only: mbcell_t, mbsupercell_t 52 use m_spin_observables, only : spin_observable_t 53 #if defined HAVE_NETCDF 54 use netcdf 55 #endif 56 implicit none