[CP2K:9995] Find Coulomb integral subroutine

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

Hi

all electron calculations require the GAPW method. Also here
the total electrostatic energy of electron density and nuclear 
charges is calculated.

The energy is calculated in several parts:

main energy from solving Poisson equation in

qs_ks_build_kohn_sham_matrix in qs_ks_methods.F
CALL pw_poisson_solve

One center terms in
Vh_1c_gg_integrals in hartree_local_methods.F

and the one and two-center self-energies in 
calculate_ecore_overlap in qs_core_energies.

best regards

Juerg
--------------------------------------------------------------
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: cp2k <cp... at googlegroups.com>
From: tao yu 
Sent by: cp... at googlegroups.com
Date: 02/13/2018 10:40PM
Subject: Re: [CP2K:9995] Find Coulomb integral subroutine

Juerg,

Meanwhile, would you please let me know where I can find the code to carry out all-electron Hartree energy term calculation without using pseudo potentials?

Best,

Tao 

On Tuesday, February 13, 2018 at 9:02:12 AM UTC-6, jgh wrote:Hi 
 
this is difficult to answer, as CP2K (GPW) uses a special treatment 
of the electrostatic energy. Have a look into 
 
 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; 
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).  
 QUICKSTEP: Fast and accurate density functional calculations using a 
 mixed Gaussian and plane waves approach. 
 http://dx.doi.org/10.1016/j.cpc.2004.12.014 
 
If you can exactly state which part of the energy or what specific integral 
you are looking for, we probably can help you. 
 
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: cp2k <cp... at googlegroups.com> 
From: tao yu  
Sent by: cp... at googlegroups.com 
Date: 02/13/2018 03:23PM 
Subject: [CP2K:9991] Find Coulomb integral subroutine 
 
Hi, 
I would like to know to local the subroutine to calculate the electron-electron Coulomb integral and the corresponding references for the detailed calculation algorithm used in cp2k. 
Many thanks, 
Tao 
 
 
 
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