How to print out derivatives of individual H and S matrix elements

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How to print out derivatives of individual H and S matrix elements
Date: 2013/08/24 05:38 Name: LK Hi, I would like OpenMX to print out matrix element derivatives with respect to moving an atom, e.g. d(H_uv)/dx_i. The sum of these derivatives is used for calculating forces. Can anyone point me to a location in the source code where I can make a modification to print these out? Thank you kindly. LK

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Re: How to print out derivatives of individual H and S matrix elements ( No.1 )

Date: 2013/08/30 17:51
Name: T. Ozaki

Hi,

Some of contributions to derivatives of H can be found in

Set_OLP_Kin.c
Set_Nonlocal.c
Set_ProExpn_VNA.c

However, it is not so easy to reconstruct the forces without fully
understanding details of the implementation, since the forces consist
of many terms as discussed in
http://www.openmx-square.org/tech_notes/tech1-1_2/tech1-1_2.html

Instead, by setting in your input file as

level.of.stdout 3

each contribution of forces will be shown in the standard output.

Regards,

TO

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