Mimic the behavior of version 2015 and 2016 also for 2017-2019.
install/configure has to be updated, too. But that can easily be
done by running 'autoconf' and is therefore not included in the
commit.
To be able to actually use ELPA version > 2016, the fix described
in iissue #144 is required in addition.
- If FFT_LIBS is set, it may nevertheless be necessary to use a
special include path; thus, check FFT_INCLUDE and FFTW_INCLUDE.
If they are set, add them to IFLAGS.
- If FFTW3 has to be autodetected, fix the test for fftw3.f03:
+ just 'include "fftw3.f03"' is not a valid Fortran program
=> 'use iso_c_binding // end' are missing
+ moreover, the file is in free form
=> '-ffree-form' as required as compile argument
+ the original 'for inc in $try_incdir' did not have any effect
as the loop body did not make any use of $inc
=> only FFLAGS will be evaluated by AC_COMPILE_IFELSE
install/configure has to be updated, too. But that can easily be
done by running 'autoconf' and is therefore not included in the
commit.
- if BLAS_LIBS and/or LAPACK_LIBS are present, configure use them with no check
- otherwise, configure searches suitable blas and lapack;
If nothing is found, configure selects internal blas and/or lapack
* added aarch64 as an arm architecture ( is it right ?)
* detection of armflang compiler when wrapped in mpif90
yet to do:
* recognition of armpl library
* export of __PGI to FOX_FLAGS
options --with-hdf5-lib and --with-hdf5-include for configure
allow to specify linker and include paths when the authomatic detection
fails.
Changes to be committed:
modified: install/configure
modified: install/m4/x_ac_qe_hdf5.m4
* HDF5_LIB variable in make.inc.in renamed HDF5_LIBS ( see issue #149)
* simplified syntax for HDF5 version number check in configure
Changes to be committed:
modified: install/configure
modified: install/m4/x_ac_qe_hdf5.m4
modified: install/make.inc.in
Misc changes to make QE run with ppc64 machines, linux and xlf:
call flush(*) replaced by standard (?) command flush(*)
getpid #define-d as integer for xlf
configure (partially) updated, sets -d__XLF
--with-libxc (yes|no) Use libXC for some XC functionals (default:
no)
--with-libxc-prefix=DIR Directory where libxc was installed.
--with-libxc-include=DIR
Directory where libxc Fortran headers were
installed.
2) If you set input_dft='functional+META', (i.e. 'pbe+meta'), you can now
perform a nscf/bands calculation using a potential-only MGGA functional
(such as TB09).
that has no effect on MKL (it's a linker option); removal of MKL_FLAG from the
test for DFTI (was hindering detection); removal of unused or commented out
stuff.
use MKLROOT instead of trying to guess all possible paths. In case MKLROOT
is not set, use MKLROOT=/opt/intel/mkl. Support for very old MKL removed.
User guide updated.
Paolo Giannozzi