<div dir="ltr">Thank you for the clarification! That's exactly what I needed to know.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Oct 2, 2020 at 5:08 AM <<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
CP2K calculates the KS energy assuming PBC. The KS-Matrix is<br>
<br>
KS = T + Vpp + Vxc[rho] +Vh[rhot] with rhot = rho + core<br>
<br>
The output matrices are<br>
<br>
KOHN_SHAM_MATRIX : KS<br>
KINETIC_ENERGY : T<br>
CORE_HAMILTONIAN : T + Vpp<br>
POTENTIAL_ENERGY : Vpp<br>
MATRIX_VXC : Vxc<br>
<br>
There is no option to print Vh[rhot]. <br>
As the standard program flow calculates Vxc+Vh together, one<br>
could print Vh at the same point as Vxc (that has to be calculated<br>
again for the printing), but this would require to add a couple of<br>
lines of code.<br>
<br>
or<br>
<br>
Vh = KS - CORE_HAMILTONIAN - Vxc<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
--------------------------------------------------------------<br>
Juerg Hutter Phone : ++41 44 635 4491<br>
Institut für Chemie C FAX : ++41 44 635 6838<br>
Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
---------------------------------------------------------------<br>
<br>
-----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: -----<br>
To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br>
From: "Jason Gray" <br>
Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br>
Date: 10/02/2020 02:42AM<br>
Subject: [CP2K:13992] Hartree Potential in Terms of AO Matrix<br>
<br>
Hello, <br>
<br>
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?<br>
<br>
All the best,<br>
Jason Gray<br>
<br>
-- <br>
440-465-4608<br>
B.S. Physics from Virginia Tech<br>
Physics PhD. Student at Rensselaer Polytechnic Institute <br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div style="font-size:small">440-465-4608</div><div style="font-size:small">B.S. Physics from Virginia Tech</div><div style="font-size:small">Physics PhD. Student at Rensselaer Polytechnic Institute</div></div></div></div></div></div>