Slepc followed by Haydock solver

[harrier_class]

Dear developors, maintainers, and fellow-users,

I have been working with adosrption systrem [nbnds =3600], for TDDFT in the reciprocal space using Yambo 5.0 [compiled with gcc-based compilers], I was using this command

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yambo -o b -k alda -y d 

However, with increasing band ranges, I see that its no longer possible to have full diagonalization of the matrix, so I switched to haydock solver.

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yambo -o b -k alda -y h 

Since, we would also like to have the excitonic analysis at the several peaks, now, I would also like to the claculation using Slepc solver. I tried the following:

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yambo -o b -k alda -y s

However, I dont see the input variables, [which I think is important to tell Slepc solver, which states to look out for]

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BSSNEig= 4
BSSEnTarget= 2.00 eV  

Can you please tell me if I am doing anything wrong in the process?

--
Best regards,
Vipui Kumar Ambasta

[harrier_class]

Dear developers, maintainers, and fellow-users,

I figured out the problem. My current Yambo code was not compiled with the slepc support.

So, I updated the modules with petsc and slepc and changed the configure command to also have --enable-slepc-linalg

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module load gcc/11.5.0
#module load openmpi/4.1.3-gcc11.5.0
module load hdf5/1.14.5-gcc-ompi
module load netcdf-c/4.8.1-gcc-ompi
module load netcdf-fortran/4.6.1-gcc-ompi
module load mkl/2024.2.2
module load petsc/3.23.4-gcc11.5.0-openmpi-mkl
module load slepc/3.23.2-gcc11.5.0-openmpi-mkl

openmpi module is commented out, since petsc/3.23.4-gcc11.5.0-openmpi-mkl loads openmpi/4.1.8

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./configure \
  CC=gcc FC=gfortran F77=mpifort MPICC=mpicc MPIFC=mpifort MPIF77=mpifort \
  --with-blas-libs="-L${MKLROOT}/lib -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl" \
  --with-lapack-libs="-L${MKLROOT}/lib -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl" \
  --with-scalapack-libs="-L${MKLROOT}/lib -lmkl_scalapack_lp64" \
  --with-blacs-libs="-L${MKLROOT}/lib -lmkl_blacs_openmpi_lp64" \
  --with-fft-includedir="${MKLROOT}/include" \
  --with-fft-libs="-L${MKLROOT}/lib -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl" \
  --enable-par-linalg --enable-mpi --enable-open-mp --enable-msgs-comps --enable-time-profile --enable-memory-profile --enable-hdf5-par-io --enable-slepc-linalg

I get the following error

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   28 | #include <petsc/finclude/petscvec.h>
      |  1~~~~~~~~~~~~~~~~~~~~~~~~~~
Fatal Error: petsc/finclude/petscsys.h: No such file or directory
compilation terminated.
make[2]: *** [Makefile:177: mod_interfaces.o] Error 1
make[2]: Leaving directory '/home/woody/bccc/bccc128h/software/yambo_5.0_fritz_cpu_almalinux9_gcc_with_slepc/src/modules'
make[1]: *** [config/mk/actions/compile_yambo.mk:4: yambo] Error 2
make[1]: Leaving directory '/home/woody/bccc/bccc128h/software/yambo_5.0_fritz_cpu_almalinux9_gcc_with_slepc'
yambo build failed

Also, please find the config.log file attached.


Can you please help me troubleshoot?


--
Thanks and best regards,
Vipul

[Nicola Spallanzani]

Dear Vipul,

I see several issues with the procedure you are following.

First of all, unfortunately, the PETSc/SLEPc version you are using is too recent. Yambo 5.0 supports PETSc/SLEPc only up to version 3.20. Yambo 5.3 supports up to version 3.22 by default, but with a patch that I am attaching you can extend the support up to version 3.24.

Another issue is that you are not actually linking the libraries, because you are not providing Yambo with the paths needed to find them. Loading the modules alone is not enough. More precisely, only BLAS, LAPACK, and HDF5 have a procedure that allows Yambo to detect them automatically; the other libraries do not.

So, most likely, you are not using the NetCDF libraries provided by the modules either. You should add paths such as:

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--with-hdf5-path=...
--with-netcdf-path=...
--with-netcdff-path=...

If you absolutely need to use Yambo 5.0, I would recommend letting Yambo compile the PETSc/SLEPc versions it expects. To do this, you only need to keep the `--enable-slepc-libnalg` flag without specifying the paths to the two libraries.

This is actually what you are already doing, but something else seems to be going wrong. It may be enough to simply avoid loading the PETSc/SLEPc modules before configuring Yambo.

There is also another important issue: PETSc/SLEPc must be compiled using the same precision as Yambo, i.e. single or double precision. The versions provided by the modules are almost certainly compiled in double precision. Therefore, letting Yambo build PETSc/SLEPc itself is probably still the best solution, as it will build them consistently with the Yambo configuration.

When you write back, in addition to the `config.log` file, please also send me the `report` file that you can find inside the `config` directory. The files inside the `log` directory would also be useful.

Best,
Nicola