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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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derivative 1-body ints broken #40

Closed evaleev closed 8 years ago

evaleev commented 8 years ago

It would be nice to have it, but if i can get what I need with the pre- C++11 api.

For the pre- C++11 api: I am trying to set up libint with 1-body derivatives. However I am find the following error:

working on _3emultipole_G_S ... done working on _3emultipole_G_P ... done working on _3emultipole_G_D ... done working on _3emultipole_G_F ... done working on _3emultipole_G_G ... done working on _overlapderiv1_S_S ... /bin/sh: line 1: 80125 Segmentation fault: 11 /Users/luke/devel/build/libint_gamess_build/src/lib/libint/../../../src/bin/libint/build_libint make[3]: * [tmp/libint/libint2_params.h] Error 139 make[2]: * [default] Error 1 make[1]: * [default] Error 1 make: * [default] Error 1

I configured with this: ../libint_gamess/configure --enable-eri=1 --with-1body-max-am=4 --enable-1body=1 --with-max-am=4 --with-cartgauss-ordering=gamess --with-incdirs=-I/opt/local/include --with-libdirs=-L/opt/local/lib --with-cxx-optflags=-O2 --with-cxx=g++ --prefix=/Users/luke/devel/install/libint_gamess

Everything works fine with I turn off the 1-body derivatives.

Thanks, Luke

evaleev commented 8 years ago

1-body derivs work as of d195406 . multipole not validated yet