Import Error: /opt/source/forte/forte/_forte.cpython-39-x86_64-linux-gnu.so: undefined symbol:zheev

[Chikakoyanagida]

Hi,

I was trying to compile forte and psi4 with Apptainer. After finishing installing forte and I used pytest. It returns the import error as shown in the title. I thought it was due to a LAPACK problem so I apt installed libblas and liblapack, and also conda installed blas and lapack. The error persisted.

To reproduce my problem, create an Apptainer and install forte as said in the manual.

Thanks in advance!

[fevangelista]

Thank you for reporting this and sorry for the delay. This is a naming convention issue that depends on the compiler, options, and the operating system. You should be able to fix this issue by renaming zheev to zheev_ in these two places in the file forte/forte/sci/tdci.cc (lines 49 and 971)

/* CHEEV prototype */
extern "C" {
extern void zheev(char* jobz, char* uplo, int* n, std::complex<double>* a, int* lda, double* w,
                  std::complex<double>* work, int* lwork, double* rwork, int* info);
}

and

        zheev(&jobz, &uplo, &n, Hs.data(), &lda, w.data(), work.data(), &lwork, rwork.data(),
              &info);

There is a way to avoid this issue using LAPACKE, but it will need a PR.