[CP2K:10090] Find Coulomb integral subroutine
hut... at chem.uzh.ch
hut... at chem.uzh.ch
Tue Mar 13 10:15:26 UTC 2018
Hi
see the papers mentioned before and also:
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele, M Krack, F Mohamed, M Parrinello, T Chassaing, ...
Computer Physics Communications 167 (2), 103-128
the Coulomb energy is calculated in
qs_ks_build_kohn_sham_matrix in file qs_ks_methods.F
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: 03/13/2018 02:48AM
Subject: Re: [CP2K:10090] Find Coulomb integral subroutine
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
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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