1################################################################################ 2# Basic settings 3################################################################################ 4 5# Build directory (default: _build within the source tree) 6BUILDDIR := $(ROOT)/_build 7 8# Installation directory 9INSTALLDIR := $(ROOT)/_install 10 11################################################################################ 12# Configuration of optional components 13################################################################################ 14 15# Whether DFTB+ should support GPU-acceleration, if using remember to 16# set MAGMADIR and LIB_LAPACK to point to the GPU BLAS (CUDADIR/...) 17# in your make.arch file (see make.x86_64-linux-intel for an example) 18WITH_GPU := 0 19 20# Whether DFTB+ should support MPI-parallelism 21WITH_MPI := 0 22 23# Whether DFTB+ with MPI-parallelism should use the ELSI libraries 24WITH_ELSI := 0 25 26# Whether the ELSI libraries are compiled with PEXSI support 27WITH_PEXSI := 0 28 29# Whether the socket library (external control) should be linked. 30WITH_SOCKETS := 0 31 32# Whether the ARPACK library (needed by TD-DFTB) should be linked with DFTB+ 33# Only affects serial build (MPI-version is built without ARPACK/TD-DFTB). 34WITH_ARPACK := 0 35 36# Whether transport via libNEGF should be included. 37# Only affects parallel build (serial version is built without libNEGF/transport) 38WITH_TRANSPORT := 0 39 40# Whether the DFTD3 library (dispersion) should be linked. 41# NOTE: Due to the license of the DFTD3 library, the combined code must be 42# distributed under the GPLv3 license (as opposed to the LGPLv3 license of the 43# DFTB+ package) 44WITH_DFTD3 := 0 45 46################################################################################ 47# General building/testing options 48################################################################################ 49 50# DEBUG levels: 51# 0 -- production code 52# 1 -- internal runtime checks and reduced compiler optimization 53# 2 -- level 1 checks plus extra runtime compiler checks 54DEBUG := 0 55 56# Whether the API (DFTB+ library) should be built 57BUILD_API := 0 58 59# Whether eventual binaries needed for testing should be also built 60BUILD_TEST_BINARIES := 1 61 62# Nr. of MPI processes used for testing 63TEST_MPI_PROCS := 1 64 65# Nr. of OpenMP shared memory threads used for testing 66TEST_OMP_THREADS := 1 67 68################################################################################ 69# Architecture dependent settings 70################################################################################ 71 72# Whether DFTD3 should be compiled during the build process. If set to 1 (yes), 73# you will have to download the dftd3 library before starting the build using 74# the utils/get_opt_externals tool. 75# (Only active, if WITH_DFTB3 was set to 1 above.) 76COMPILE_DFTD3 := 1 77 78# Set the compile time include and the link time library options for 79# dftd3-lib. Ignored if WITH_DFTD3 has been disabled or COMPILE_DFTD3 enabled. 80DFTD3_INCS := -I$(PREFIX)/include/dftd3-lib 81DFTD3_LIBS := -L$(PREFIX)/lib -ldftd3 82 83# Link time library options for linking ARPACK. Ignored if WITH_ARPACK was 84# disabled. 85ARPACK_LIBS := -larpack 86 87# Whether ARPACK depends on the external LAPACK and BLAS libraries 88ARPACK_NEEDS_LAPACK := 0 89 90# Include architecture dependent settings from make.arch (make sure to adapt 91# those in make.arch for your system) 92include $(ROOT)/make.arch 93