1!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 2! Copyright 2010. Los Alamos National Security, LLC. This material was ! 3! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! 4! National Laboratory (LANL), which is operated by Los Alamos National ! 5! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! 6! rights to use, reproduce, and distribute this software. NEITHER THE ! 7! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! 8! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! 9! SOFTWARE. If software is modified to produce derivative works, such ! 10! modified software should be clearly marked, so as not to confuse it ! 11! with the version available from LANL. ! 12! ! 13! Additionally, this program is free software; you can redistribute it ! 14! and/or modify it under the terms of the GNU General Public License as ! 15! published by the Free Software Foundation; version 2.0 of the License. ! 16! Accordingly, this program is distributed in the hope that it will be ! 17! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! 18! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! 19! Public License for more details. ! 20!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 21 22MODULE SETUPARRAY 23 24 USE MYPRECISION 25 26 IMPLICIT NONE 27 SAVE 28 29 INTEGER, ALLOCATABLE :: ELEMPOINTER(:) 30 INTEGER, ALLOCATABLE :: MATINDLIST(:), SPININDLIST(:) 31 REAL(LATTEPREC), ALLOCATABLE :: CR(:,:) 32 REAL(LATTEPREC), ALLOCATABLE :: HR0(:) 33 REAL(LATTEPREC), ALLOCATABLE :: HES(:), HEP(:), HED(:), HEF(:), ATOCC(:) 34 REAL(LATTEPREC), ALLOCATABLE :: H(:,:), BO(:,:), BOZERO(:), H0(:,:), HDIAG(:) 35 REAL(LATTEPREC), ALLOCATABLE :: ORTHORHO(:,:) 36 REAL(LATTEPREC), ALLOCATABLE :: F(:,:), FPP(:,:), FTOT(:,:), FCOUL(:,:), FPLUSD(:,:) 37 REAL(LATTEPREC), ALLOCATABLE :: FPUL(:,:), FSCOUL(:,:), FSSPIN(:,:), FSLCN(:,:) 38 REAL(LATTEPREC), ALLOCATABLE :: DELTAQ(:), MYCHARGE(:), QLIST(:), OLDQLIST(:) 39 REAL(LATTEPREC), ALLOCATABLE :: LCNSHIFT(:) 40 REAL(LATTEPREC), ALLOCATABLE :: HUBBARDU(:) 41 REAL(LATTEPREC), ALLOCATABLE :: RESPCHI(:) 42 CHARACTER(LEN=2), ALLOCATABLE :: ELE(:), ELE1(:), ELE2(:), ATELE(:) 43 CHARACTER(LEN=3), ALLOCATABLE :: BTYPE(:) 44 CHARACTER(LEN=4), ALLOCATABLE :: BASIS(:) 45 46 ! More Coulomb related data 47 48 REAL(LATTEPREC), ALLOCATABLE :: COULOMBV(:) 49 50END MODULE SETUPARRAY 51