cp2k_debug Module Reference

Debug energy and derivatives w.r.t. finite differences. More...

Functions/Subroutines
subroutine, public	cp2k_debug_energy_and_forces (force_env)
	...

Detailed Description

Debug energy and derivatives w.r.t. finite differences.

Note

Use INTERPOLATION USE_GUESS, in order to perform force and energy calculations with the same density. This is not compulsory when iterating to selfconsistency, but essential in the non-selfconsistent case [08.2005,TdK].

History

12.2004 created [tlaino] 08.2005 consistent_energies option added, to allow FD calculations with the correct energies in the non-selfconsistent case, but keep in mind, that the QS energies and forces are then NOT consistent to each other [TdK]. 08.2005 In case the Harris functional is used, consistent_energies is et to .FALSE., otherwise the QS energies are spuriously used [TdK]. 01.2015 Remove Harris functional option

• Revised (20.11.2013,MK)

Author

Teodoro Laino

Function/Subroutine Documentation

cp2k_debug_energy_and_forces()

subroutine, public cp2k_debug::cp2k_debug_energy_and_forces

(

type(force_env_type), pointer

force_env

)

...

Parameters

force_env

...

Definition at line 75 of file cp2k_debug.F.

Here is the call graph for this function: