[CP2K-user] accessing qs_envs in a multiple force_eval run

Pavan Kumar Behara pava... at buffalo.edu
Mon Dec 3 09:30:59 UTC 2018

Hello CP2K developers,

I want to pass the qs_env of two separate force evaluations in a multiple
force_eval calculation to another subroutine where I will do some post
analysis on the molecular orbitals. I am placing a function call inside
force_env_methods.F to define the two states qs_env_a and qs_env_b, and
passing them to the other subroutine as:

CALL force_env_get(force_env=force_env%sub_force_env(1)%force_env,
CALL force_env_get(force_env=force_env%sub_force_env(2)%force_env,
CALL mos_analysis(qs_env_a, qs_env_b)

When I access *qs_env_a* in mos_analysis subroutine I am ending up with
CPASSERT failed error in qs_environment_types.
___                                                                       *
 *  /
\                                                                      *
 *  \___/                             CPASSERT
failed                          *
|                                                                        *
O/|                                                                        *
 * /|
|                                                                        *
 * / \
qs_environment_types.F:640 *

My question is how to access the two qs_env and all info associated with it
(mos, rho, ks_matrix, etc.) post-scf, in a multiple force_eval calculation
before deallocating everything.

Thank you very much for your help.

Best Regards,
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