Matrix operations 2
Andrey
andrey.l... at gmail.com
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,
exx_kernel,exx_energy,&
rho1,tddft_hfx_section,qs_env
%para_env,&
qs_env%ks_env%s_mstruct_changed,
1,.TRUE.,&
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,
Andrey
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