[CP2K:9999] Find Coulomb integral subroutine

[tao yu]

Dear Juerg,

would you please point me some papers which describe the details to carry 
out periodic boundary condition calculations implemented in cp2k? would you 
please guid me to find the segment in the code corresponding to the PBC 
calculations in the  Coulomb energy calculations?

Thank you very much!

Best,

Tao

On Wednesday, February 14, 2018 at 8:18:37 AM UTC-6, jgh wrote:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp2k <cp... at googlegroups.com <javascript:>> 
> From: tao yu 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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