[CP2K:9872] printing eigenvectors and overlap for each MD step

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

Hi

output is generated in 

write_mo_set_to_output_unit in qs_mo_io.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: cp... at googlegroups.com
From: Sharma SRK Chaitanya Yamijala 
Sent by: cp... at googlegroups.com
Date: 01/16/2018 07:17PM
Subject: Re: [CP2K:9872] printing eigenvectors and overlap for each MD step

Hi again,

Is it possible to print these files in binary format? Also, is there a way to separately print eigenvectors and eigenvalues (I mean in separate files)? If not, may I know which routines need to be modified for this functionality?

Thanks for the help,
Sharma.





--------------------------------------------------------------------
SRK Chaitanya Sharma, Yamijala.
http://www.bmwong-group.com/group-members/

 
On Wed, Jan 10, 2018 at 4:57 PM, Sharma SRK Chaitanya Yamijala <sharma... at gmail.com> wrote:
Thank you, Juerg.

On Tuesday, January 9, 2018 at 4:45:46 AM UTC-8, jgh wrote:Hi 
 
this is a possible way to do it. See the options for fine tuning 
the output in DFT/PRINT/... 
 
&FORCE_EVAL 
  METHOD Quickstep 
  &DFT 
    BASIS_SET_FILE_NAME BASIS_MOLOPT 
    POTENTIAL_FILE_NAME POTENTIAL 
    &MGRID 
      CUTOFF 200 
    &END MGRID 
    &QS 
      EPS_DEFAULT 1.0E-10 
    &END QS 
    &SCF 
      SCF_GUESS ATOMIC 
      EPS_SCF 1.0E-6 
      MAX_SCF 20 
      ADDED_MOS 30 30 
    &END SCF 
    &XC 
      &XC_FUNCTIONAL PADE 
      &END XC_FUNCTIONAL 
    &END XC 
    &PRINT 
       &MO 
         FILENAME mo 
         &EACH 
           MD     1 
           QS_SCF 0 
         &END 
         ADD_LAST NUMERIC 
         EIGENVALUES 
         EIGENVECTORS 
         OCCUPATION_NUMBERS 
       &END 
       &AO_MATRICES 
         FILENAME overlap 
         &EACH 
           MD     1 
           QS_SCF 0 
         &END 
         OVERLAP 
       &END 
    &END 
  &END DFT 
  &SUBSYS 
    &CELL 
      ABC 5.0 5.0 5.0 
    &END CELL 
    &COORD 
    N 0.0 0.0 0.0 
    N 0.0 0.0 1.3 
    &END COORD 
    &KIND N 
      BASIS_SET DZVP-MOLOPT-SR-GTH 
      POTENTIAL GTH-PADE-q5 
    &END KIND 
  &END SUBSYS 
&END FORCE_EVAL 
&GLOBAL 
  PROJECT N2 
  RUN_TYPE MD 
  PRINT_LEVEL LOW 
&END GLOBAL 
&MOTION 
  &MD 
    ENSEMBLE NVE 
    STEPS 10 
    TIMESTEP 0.5 
    TEMPERATURE 300.0 
  &END MD 
&END MOTION 
 
 
-------------------------------------------------------------- 
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: Sharma SRK Chaitanya Yamijala  
Sent by: cp... at googlegroups.com 
Date: 01/09/2018 01:54AM 
Subject: [CP2K:9852] printing eigenvectors and overlap for each MD step 
 
Dear CP2K developers, 
 
We would like to implement on-the-fly surface hopping (within the classical path approximation) in the CP2K package. We already have a version of our SH code which can read the eigenvectors, eigenvalues, and overlap matrices and perform the dynamics (we have tested this code using the outputs of DFTB+ package). So, we would like to know which part of the CP2K code we need to modify to print the eigenvectors, eigenvalues, and overlap at the end of each MD time-step while performing a BOMD calculation. We are aware that the information will be huge but we would like to start with small systems and test our code. Then, would like to go to the on-the-fly implementation. 
 
Your help is much appreciated. 
 
Thanks and regards, 
Sharma. 
-------------------------------------------------------------------- 
SRK Chaitanya Sharma, Yamijala. 
http://www.bmwong-group.com/group-members/ 
 
    
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