evaleev
commented
5 years ago try setting CPPFLAGS to '-I/usr/local/include' and LDFLAGS to '/usr/local/lib'.
You can specify maximum angular momenta for each derivative order, e.g. as done for Orca: '--enable-eri=2' '--enable-eri3=2' '--enable-eri2=2' '--with-max-am=7' '--with-opt-am=4' '--with-eri-max-am=7,4,3' '--with-eri-opt-am=4,3,2' '--disable-unrolling' '--enable-generic-code' '--enable-contracted-ints' '--with-cartgauss-ordering=orca' '--with-shell-set=orca' '--enable-eri3-pure-sh' '--enable-eri2-pure-sh'
Hi,
I tried to compile libint-2.6 with the following configure arguments: ../../libint-2.6/configure --with-cxx=g++ --with-cxx-optflags=-O2 --enable-1body=2 --enable-eri=2 --enable-eri2=2 --enable-eri3=2 --with-max-am=6 (I want 2nd derivatives and support of angular momentum up to 6, not the 2nd derivatives of l=6)
The configure then complains that: | #include
configure:6716: result: no
configure:6716: checking for gmpxx.h
configure:6716: result: no
configure:6770: error: cannot link against GMP C++ library. Please get the latest GMP with support for C++. It can be obtained at gmplib.org .
Thus I installed gmp-6.1.2 with ./configure --prefix=/usr/local/include/gmp --enable-cxx, and re-compile. However unfortunately the same error occurs.
while find /usr/local/ -name "libgmp*", it returns: /usr/local/include/gmp/lib/libgmp.a /usr/local/include/gmp/lib/libgmp.so.10.3.2 /usr/local/include/gmp/lib/libgmp.so /usr/local/include/gmp/lib/libgmp.so.10 /usr/local/include/gmp/lib/libgmp.la /usr/local/lib/libgmp.a /usr/local/lib/libgmp.so.10.3.2 /usr/local/lib/libgmp.so /usr/local/lib/libgmp.so.10 /usr/local/lib/libgmp.la
and when find /usr/local/ -name gmpxx.h, it returns: /usr/local/include/gmp/include/gmpxx.h
I am not sure how to correctly setup the path of GMP for libint-2.6.
Many thanks for your help.