[CP2K:9999] Find Coulomb integral subroutine

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

Hi

Please consult the literature about the GAPW method:

The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
G Lippert, J Hutter, M Parrinello
Theoretical Chemistry Accounts 103 (2), 124-140 (1999)

All-electron ab-initio molecular dynamics
M Krack, M Parrinello
Physical Chemistry Chemical Physics 2 (10), 2105-2112 (2000)

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: 02/14/2018 03:09PM
Subject: Re: [CP2K:9999] Find Coulomb integral subroutine

Juerg,

Thanks again for guiding me. I am a little confused here. Please justify this for me. To my knowledge. All electron calculations means no pseudo-potential used. However, in GAPW, since plane wave basis functions are used,  pseudo-potential is necessary in the code to be employed for inner core electrons to converge the calculations fast. So my understanding for "all electron calculations" means Gaussian basis only. Am I right? My point could be wrong (I just begin touching this field.) Can cp2k carry out calculations only with Gaussian basis set, even if it would be very slow for periodic system?

Best,

Tao

On Wednesday, February 14, 2018 at 2:19:49 AM UTC-6, jgh wrote: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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