[CP2K:9636] a bug in hfx_energy_potential.F for multiple HF sections

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

Dear Hanning

thank you very much for reporting this bug. Unfortunately, fixing it
will be more complicated than the small change you suggest.
We are working on it.

best 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: Hanning Chen 
Sent by: cp... at googlegroups.com
Date: 11/07/2017 05:22AM
Subject: [CP2K:9636] a bug in hfx_energy_potential.F for multiple HF sections

Dear CP2K developers,

  I would like to report a bug when multiple Hartree-Fock (HF) sections are used.  It is well known that a HF coulomb potential (1/r) can be decomposed into a short-range potential (erfc(wr)/r) and a long-range potential (erf(wr)/r). Therefore, the two attached input files named "HF.inp" and "RS.inp" should afford the same energy. Unfortunately, using the latest CP2K 6.0 code (svn: 18109), they yield distinct values: HF -37.59 vs RS -41.92. I think an easy fix is to modify Line 2945 of hfx_energy_potential.F 

        from         energy%ex = 0.5_dp*(ene_x_aa + ene_x_bb) + energy%ex

        to             energy%ex = 0.5_dp*(ene_x_aa + ene_x_bb)

After the easy fix, the two input files achieve the same energy of -37.59. 

 Please correct me if there exists any misunderstanding.  

  Thanks.

Hanning

                  




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[attachment "BASIS_SET" removed by Jürg Hutter/at/UZH]
[attachment "HF.inp" removed by Jürg Hutter/at/UZH]
[attachment "HF.out" removed by Jürg Hutter/at/UZH]
[attachment "POTENTIAL" removed by Jürg Hutter/at/UZH]
[attachment "RS_BUGGY.out" removed by Jürg Hutter/at/UZH]
[attachment "RS_FIXED.out" removed by Jürg Hutter/at/UZH]
[attachment "RS.inp" removed by Jürg Hutter/at/UZH]