[CP2K-user] [CP2K:13992] Hartree Potential in Terms of AO Matrix

[hut... at chem.uzh.ch]

Hi

CP2K calculates the KS energy assuming PBC. The KS-Matrix is

KS = T + Vpp + Vxc[rho] +Vh[rhot]   with rhot = rho + core

The output matrices are

KOHN_SHAM_MATRIX    : KS
KINETIC_ENERGY      : T
CORE_HAMILTONIAN    : T + Vpp
POTENTIAL_ENERGY    : Vpp
MATRIX_VXC          : Vxc

There is no option to print Vh[rhot]. 
As the standard program flow calculates Vxc+Vh together, one
could print Vh at the same point as Vxc (that has to be calculated
again for the printing), but this would require to add a couple of
lines of code.

or

Vh = KS - CORE_HAMILTONIAN - Vxc

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: "Jason Gray" 
Sent by: cp... at googlegroups.com
Date: 10/02/2020 02:42AM
Subject: [CP2K:13992] Hartree Potential in Terms of AO Matrix

Hello, 

I need to determine the external potential in the atomic orbital basis. I know that V_Kohn_Sham = V_Hartree + V_XC + V_External, and I see that I can print the Kohn Sham matrix and the XC matrix in the atomic orbital basis with AO_MATRICES. Is it possible to do the same with the Hartree potential, so that I can simply subtract away from V_Kohn_Sham to get V_External? I see that I can print the "POTENTIAL_ENERGY" in the AO_MATRICES section, but is this the Hartree energy?

All the best,
Jason Gray

-- 
440-465-4608
B.S. Physics from Virginia Tech
Physics PhD. Student at Rensselaer Polytechnic Institute  
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