1! --- 2! Copyright (C) 1996-2016 The SIESTA group 3! This file is distributed under the terms of the 4! GNU General Public License: see COPYING in the top directory 5! or http://www.gnu.org/copyleft/gpl.txt . 6! See Docs/Contributors.txt for a list of contributors. 7! --- 8 9 SUBROUTINE REINITSTM( MAXO, MAXA, MAXUO, MAXNH, MAXNA, NSPIN) 10 11C ********************************************************************** 12C Read some variables from SIESTA in order to define 13C the dimensions of some arrays in STM 14C 15C Coded by P. Ordejon, November 2004 16C Based on reinit by J. Junquera 07/01 17C ********************************************************************** 18 19 USE FDF 20 21 IMPLICIT NONE 22 23 INTEGER, INTENT(OUT) :: 24 . MAXO, MAXA, MAXUO, NSPIN, MAXNH, MAXNA 25 26C ********************************************************************** 27C INTEGER MAXO : Maximum number of atomic orbitals in supercell 28C INTEGER MAXA : Maximum number of atoms in supercell 29C INTEGER MAXUO : Number of atomic orbitals in unit cell. 30C INTEGER MAXNH : Maximum number 31C of basis orbitals interacting, either directly 32C or through a KB projector, with any orbital 33C INTEGER MAXNA : Maximum number of neighbour of any atom 34C INTEGER NSPIN : Number of different spin polarizations 35C Nspin = 1 => Non polarized. Nspin = 2 => Polarized 36C ********************************************************************** 37 38C Internal variables -------------------------------------------------- 39 40 CHARACTER*30 41 . SNAME, FNAME1 42 43 44 INTEGER 45 . UNIT1 46 47 EXTERNAL 48 . IO_ASSIGN, IO_CLOSE 49 50C Assign the name of the output file ----------------------------------- 51 SNAME = FDF_STRING('SystemLabel','siesta') 52 FNAME1 = TRIM(sname)//'.DIM' 53 54 CALL IO_ASSIGN(UNIT1) 55 OPEN ( UNIT = UNIT1, FILE = FNAME1, FORM = 'UNFORMATTED', 56 . STATUS = 'UNKNOWN' ) 57 58 READ(UNIT1)MAXA 59 READ(UNIT1)MAXO 60 READ(UNIT1)MAXUO 61 READ(UNIT1)NSPIN 62 READ(UNIT1)MAXNH 63 READ(UNIT1)MAXNA 64 65 CALL IO_CLOSE(UNIT1) 66 67 RETURN 68 69 END 70