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libABINIT.patch
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libABINIT.patch
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=== modified file 'src/libpaw/libpaw.h'
--- src/libpaw/libpaw.h 2015-04-12 21:09:34 +0000
+++ src/libpaw/libpaw.h 2016-02-12 17:30:04 +0000
@@ -1,124 +1,71 @@
-/* libpaw.h */
-
-/*
- * This file is part of the libPAW library.
- * It has to be customized according to the host code.
- * For the time being there are 2 known host codes:
- * ABINIT (www.abinit.org) and BigDFT (bigdft.org).
- */
-
-/*
- * Copyright (C) 2014-2014 ABINIT Group (MT)
- * This file is part of the ABINIT software package. For license information,
- * please see the COPYING file in the top-level directory of the ABINIT source
- * distribution.
- */
-
-/* config.h should contain all preprocessing directives */
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
-/* =============================
- * ========= ABINIT ============
- * ============================= */
#if defined HAVE_LIBPAW_ABINIT
-/* ABINIT specific macros */
# include "abi_common.h"
-/* Constants and defs */
# define USE_DEFS use defs_basis
-/* MPI wrappers */
# define USE_MPI_WRAPPERS use m_xmpi
-/* Messages, errors */
-/* Other macros already defined in abi_common.h */
# define USE_MSG_HANDLING use m_errors, only : msg_hndl
# undef HAVE_YAML
-/* Allocation/deallocation with memory profiling */
# define USE_MEMORY_PROFILING use m_profiling_abi
-/* Use this to allocate/deallocate basic-type arrays with sizes */
# define LIBPAW_ALLOCATE(ARR,SIZE) ABI_ALLOCATE(ARR,SIZE)
# define LIBPAW_DEALLOCATE(ARR) ABI_DEALLOCATE(ARR)
-/* Use this to allocate/deallocate basic-type pointers with sizes */
# define LIBPAW_POINTER_ALLOCATE(ARR,SIZE) ABI_ALLOCATE(ARR,SIZE)
# define LIBPAW_POINTER_DEALLOCATE(ARR) ABI_DEALLOCATE(ARR)
-/* Use this to allocate/deallocate user-defined-type arrays with sizes */
# define LIBPAW_DATATYPE_ALLOCATE(ARR,SIZE) ABI_DATATYPE_ALLOCATE(ARR,SIZE)
# define LIBPAW_DATATYPE_DEALLOCATE(ARR) ABI_DATATYPE_DEALLOCATE(ARR)
-/* Use this to allocate basic-type arrays with explicit bounds */
# define LIBPAW_BOUND1_ALLOCATE(ARR,BND1) ABI_ALLOCATE(ARR,(BND1))
# define LIBPAW_BOUND2_ALLOCATE(ARR,BND1,BND2) ABI_ALLOCATE(ARR,(BND1,BND2))
# define BOUNDS(LBND,UBND) LBND : UBND
-/* libXC support */
# if defined HAVE_DFT_LIBXC
# define LIBPAW_HAVE_LIBXC HAVE_DFT_LIBXC
# else
# undef LIBPAW_HAVE_LIBXC
# endif
-/* F2008 support */
# define LIBPAW_CONTIGUOUS ABI_CONTIGUOUS
-/* =============================
- * ========= BIGDFT ============
- * ============================= */
#elif HAVE_LIBPAW_BIGDFT
-/* Constants and defs */
# define USE_DEFS use m_libpaw_defs
-/* MPI wrappers */
# define USE_MPI_WRAPPERS use m_libpaw_mpi
-/* Messages, errors */
# define USE_MSG_HANDLING use m_libpaw_tools, only : wrtout => libpaw_wrtout, libpaw_msg_hndl
# define MSG_COMMENT(msg) call libpaw_msg_hndl(msg,"COMMENT","PERS")
# define MSG_WARNING(msg) call libpaw_msg_hndl(msg,"WARNING","PERS")
# define MSG_ERROR(msg) call libpaw_msg_hndl(msg,"ERROR" ,"PERS")
# define MSG_BUG(msg) call libpaw_msg_hndl(msg,"BUG" ,"PERS")
-/*BigDFT should accept long lines...*/
-/*#define MSG_ERROR(msg) call libpaw_msg_hndl(msg,"ERROR","PERS",__FILE__,__LINE__)*/
# define HAVE_YAML
-/* Allocation/deallocation with memory profiling */
# define USE_MEMORY_PROFILING use dynamic_memory
-/* Use this to allocate/deallocate basic-type arrays with sizes */
# define LIBPAW_ALLOCATE(ARR,SIZE) ARR=f_malloc(to_array SIZE )
# define LIBPAW_DEALLOCATE(ARR) call f_free(ARR)
-/* Use this to allocate/deallocate basic-type pointers with sizes */
# define LIBPAW_POINTER_ALLOCATE(ARR,SIZE) ARR=f_malloc_ptr(to_array SIZE )
# define LIBPAW_POINTER_DEALLOCATE(ARR) call f_free_ptr(ARR)
-/* Use this to allocate/deallocate user-defined-type arrays or pointers with sizes */
# define LIBPAW_DATATYPE_ALLOCATE(ARR,SIZE) allocate(ARR SIZE)
# define LIBPAW_DATATYPE_DEALLOCATE(ARR) deallocate(ARR)
-/* Use this to allocate user-defined-type arrays with explicit bounds */
# define LIBPAW_BOUND1_ALLOCATE(ARR,BND1) ARR=f_malloc((/ BND1 /))
# define LIBPAW_BOUND2_ALLOCATE(ARR,BND1,BND2) ARR=f_malloc((/ BND1 , BND2 /))
# define BOUNDS(LBND,UBND) LBND .to. UBND
-/* libXC support */
# define LIBPAW_HAVE_LIBXC
-/* F2008 support */
# define LIBPAW_CONTIGUOUS
-/* =============================
- * ========= DEFAULT ===========
- * ============================= */
#else
-/* Constants and defs */
# define USE_DEFS use m_libpaw_defs
-/* MPI wrappers */
# define USE_MPI_WRAPPERS use m_libpaw_mpi
-/* Messages, errors */
# define USE_MSG_HANDLING use m_libpaw_tools, only : wrtout => libpaw_wrtout, libpaw_msg_hndl
# define MSG_COMMENT(msg) call libpaw_msg_hndl(msg,"COMMENT","PERS")
# define MSG_WARNING(msg) call libpaw_msg_hndl(msg,"WARNING","PERS")
@@ -126,29 +73,19 @@
# define MSG_BUG(msg) call libpaw_msg_hndl(msg,"BUG" ,"PERS")
# undef HAVE_YAML
-/* Allocation/deallocation */
# define USE_MEMORY_PROFILING
-/* Use this to allocate/deallocate basic-type arrays with sizes */
# define LIBPAW_ALLOCATE(ARR,SIZE) allocate(ARR SIZE)
# define LIBPAW_DEALLOCATE(ARR) deallocate(ARR)
-/* Use this to allocate/deallocate basic-type pointers with sizes */
# define LIBPAW_POINTER_ALLOCATE(ARR,SIZE) allocate(ARR SIZE)
# define LIBPAW_POINTER_DEALLOCATE(ARR) deallocate(ARR)
-/* Use this to allocate/deallocate user-defined-type arrays with sizes */
# define LIBPAW_DATATYPE_ALLOCATE(ARR,SIZE) allocate(ARR SIZE)
# define LIBPAW_DATATYPE_DEALLOCATE(ARR) deallocate(ARR)
-/* Use this to allocate user-defined-type arrays with explicit bounds */
# define LIBPAW_BOUND1_ALLOCATE(ARR,BND1) allocate(ARR(BND1))
# define LIBPAW_BOUND2_ALLOCATE(ARR,BND1,BND2) allocate(ARR(BND1,BND2))
# define BOUNDS(LBND,UBND) LBND : UBND
-/* libXC support */
# undef LIBPAW_HAVE_LIBXC
-/* F2008 support */
# define LIBPAW_CONTIGUOUS
-/* =============================
- * =========== END =============
- * ============================= */
#endif