Hello, Edoardo.
I would like to use NWCHEM output as CASINO http://vallico.net/casinoqmc/ input but the way to do this is not described as I know: http://nwchemgit.github.io/Special_AWCforum/st/id1116/interface_to_external_progra...
So, as Casino can input any Molden files (after conversion with molden2qmc converter which is included in the current CASINO distribution.), I've try to create Molden file from *.movecs as described in http://sourceforge.net/p/janpa/wiki/nwchem2molden/.
But when compiling mov2asc I've got the same issue as described above:
cd ../contrib/mov2asc
make
-o mov2asc mov2asc.o -L../../src/tools/install/lib -lga -larmci -L../../lib/LINUX64 -lnwcutil -L/usr//lib -L/usr/lib/openmpi/lib -lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread
../../src/tools/install/lib/libarmci.a(comex.o): In function `_acc':
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:115: undefined reference to `caxpy_'
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:111: undefined reference to `saxpy_'
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:110: undefined reference to `daxpy_'
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:114: undefined reference to `zaxpy_'
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:115: undefined reference to `caxpy_'
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:110: undefined reference to `daxpy_'
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:111: undefined reference to `saxpy_'
../../src/tools/install/lib/libarmci.a(comex.o): In function `_acc_nbi':
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:114: undefined reference to `zaxpy_'
collect2: error: ld returned 1 exit status
make: *** [mov2asc] ?????? 1
The issue occurs because I use openblas library, but LDFLAGS in contrib/mov2asc/Makefile does not include -lopenblas and linking fails.
So adding -lopenblas to LDFLAGS in contrib/mov2asc/Makefile fix the issue for me.
Thanks.
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