Matrix operations 2

Andrey andrey.l... at
Wed Feb 2 17:58:21 UTC 2011

Dear CP2K developers,

I have the following part of code
              DO ispin=1,nspins
                  CALL integrate_four_center(qs_env,
                                     ispin=ispin, error=error)
              END DO

It crashes (forrtl: severe (174): SIGSEGV, segmentation fault
occurred) while passing hfx_energy_potential.F:

1896       !! ** Calculate the exchange energy
1897         CALL cp_dbcsr_trace(ks_matrix(ispin)%matrix, rho_ao(ispin)
%matrix, &
1898                             ene_x_aa, error=error)

Here, the ks_matrix is the distributed full_ks matrix, containing all
exchange integrals.
rho_ao => rho%rho_ao (filtered atomic basis sets)

1) How can I output the ks_matrix and rho_ao matrices to analyse them?
2) What type of error may lead to such sort of crash?

Best Regards,

More information about the CP2K-user mailing list