[CP2K-user] [CP2K:13993] Hartree Potential in Terms of AO Matrix

Jason Gray grayj... at gmail.com
Tue Oct 6 21:53:07 UTC 2020


Thank you for the clarification! That's exactly what I needed to know.

On Fri, Oct 2, 2020 at 5:08 AM <hut... at chem.uzh.ch> wrote:

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