MO Occupations -RTTDDFT
Clicked A Few Times
11:24:12 AM PDT - Tue, Apr 9th 2019
Dear all,

would you plz advice me about the way for use or acceptable plot (how?) with MO Occupations data in RT-TDDFT results????
for example in t=0 we have:



<rt_tddft>: 0.00000 ### Propagation started ###
<rt_tddft>: 0.00000 ### Checks passed ###
<rt_tddft>: 0.00000 2.260637879000E+003 # CPU time
<rt_tddft>: 0.00000 9.249415238752E+002 # Enuc
<rt_tddft>: 0.00000 -2.741618642679E+003 # Ecore
<rt_tddft>: 0.00000 1.228146095132E+003 # Ecoul
<rt_tddft>: 0.00000 -9.079700159925E+001 # Exc(1)
<rt_tddft>: 0.00000 0.000000000000E+000 # Exc(2)
<rt_tddft>: 0.00000 -6.793280252715E+002 # Etot
<rt_tddft>: 0.00000 -2.501110429876E-012 # Eadded
<rt_tddft>: 0.00000 -5.100000000000E+001 # Charge [system] (alpha spin)
<rt_tddft>: 0.00000 -5.000000000000E+001 # Charge [system] (beta spin)
<rt_tddft>: 0.00000 -1.010000000000E+002 # Charge [system] (total spin)
<rt_tddft>: 0.00000 9.999999999998E-001 9.999999999996E-001 9.999999999995E-001 9.999999999997E-001 9.999999999998E-001 9.999999999999E-001 9.999999999997E-001 9.999999999997E-001 9.999999999998E-001 9.999999999984E-001 9.999999999987E-001 9.999999999985E-001 9.999999999986E-001 9.999999999997E-001 9.999999997787E-001 9.999999998206E-001 9.999999993794E-001 9.999999998142E-001 9.999999997812E-001 9.999999997781E-001 9.999999994535E-001 9.999999998329E-001 9.999999998720E-001 9.999999997528E-001 9.999999997925E-001 9.999999996839E-001 9.999999996225E-001 9.999999997796E-001 9.999999994985E-001 9.999999991080E-001 9.999999997053E-001 9.999999995529E-001 9.999999991898E-001 9.999999994261E-001 9.999999995469E-001 9.999999992669E-001 9.999999996600E-001 9.999999991210E-001 9.999999991443E-001 9.999999994008E-001 9.999999986482E-001 9.999999996784E-001 9.999999990020E-001 9.999999997581E-001 9.999999991548E-001 9.999999952761E-001 9.999999945919E-001 9.999999952065E-001 9.999999814896E-001 9.999999985218E-001 9.999999929105E-001 1.914808135008E-008 1.285298707903E-008 6.127892513551E-009 9.273345198191E-010 2.826994176532E-009 7.249395659828E-010 3.264543987156E-010 4.118818366783E-010 1.506767264695E-010 1.275501967569E-010 3.480381248511E-010 2.479701697530E-010 1.198868905622E-010 6.859912728715E-010 1.581514588301E-010 3.469639484937E-010 1.790657345923E-010 1.541743928388E-010 6.951355170551E-010 7.110682211221E-010 5.434277511640E-010 4.150993639066E-010 7.208385543020E-010 3.773074375420E-010 4.860413327312E-010 2.159006758779E-010 2.612196027815E-010 2.583919925716E-010 1.252482582076E-010 2.285245333949E-010 8.488413301903E-011 1.670919196297E-010 1.091186334000E-010 1.411695105644E-010 1.120566631439E-010 1.002658267734E-010 9.198370724285E-011 1.080853261227E-010 1.839102678133E-010 3.700867151137E-011 8.861782082154E-011 1.883555058394E-010 9.149435530373E-011 5.264879946656E-011 2.210834241009E-010 3.220435264015E-011 4.738812336842E-011 4.468034989143E-011 5.834499526663E-011 7.424285714875E-011 3.074040716715E-011 3.304247322816E-011 5.334950932215E-011 8.893207731861E-011 5.788655925568E-011 5.937196128311E-011 5.140741400698E-011 6.532604743701E-011 2.051737540452E-011 5.375009920260E-011 8.333880257382E-011 3.633896686300E-011 2.484709097408E-011 2.798229090171E-011 4.404445354870E-011 6.064652751479E-011 4.123253639893E-011 2.328603696644E-011 1.130329965910E-010 2.167167939196E-011 1.621578224899E-011 1.317536916264E-011 2.817282561225E-011 2.687337408732E-010 7.885553784143E-011 2.893059786086E-011 8.913383967801E-011 1.825397751528E-011 1.666753935600E-010 4.456154487357E-011 4.203055933564E-011 2.210933222995E-011 7.632711989194E-011 7.155032166624E-011 4.647120689951E-011 4.271618194954E-011 1.598791127153E-011 5.226762523343E-011 1.442510590698E-011 2.407232818688E-011 2.840008030157E-011 1.605901580614E-011 2.658697495293E-011 7.914198419726E-011 1.921944875659E-011 1.579956330250E-011 1.604084940571E-011 2.109292599026E-011 2.000347368997E-011 1.219798802800E-011 1.629210049473E-011 1.863730263809E-010 1.970826416507E-011 1.487838701269E-011 2.418770890743E-010 2.779706946609E-010 1.174248011803E-011 1.096662507689E-011 9.009991314578E-012 1.890222461203E-010 1.516502307975E-010 1.515128646539E-011 1.552320408536E-011 2.048601344158E-011 1.210734686515E-011 2.914716778372E-011 8.425385626297E-012 1.076717935594E-011 8.545285225926E-012 3.065064833630E-012 3.708780442184E-011 4.788108808561E-012 4.923761049068E-012 2.129227021351E-011 5.312628682002E-012 1.301368327506E-011 6.979109369883E-012 2.551032706006E-011 4.378639489651E-012 1.653958676555E-011 3.669973062486E-011 2.301710004028E-011 6.176357196901E-012 1.581407525676E-011 2.603902584416E-012 5.440184417257E-012 1.118774663808E-011 2.113267779814E-012 3.279166199598E-012 6.507646809929E-012 2.646555625409E-012 1.399616156713E-011 7.254228830199E-012 1.085370311821E-011 3.191538416555E-012 4.878524680396E-012 6.002173167302E-012 6.086451123820E-012 8.669443733983E-012 2.195869152467E-011 3.204488068609E-012 4.194916490155E-012 6.598156489402E-012 5.501376575738E-012 8.920371326328E-012 4.874340212451E-012 1.635869896546E-012 3.274599887518E-012 3.648932790523E-012 1.257736049720E-012 4.862135125183E-012 7.979831592693E-013 8.183403314596E-013 2.218453194280E-012 6.431846954778E-013 1.801244614286E-012 2.229237350945E-012 1.302733721991E-012 1.311365812035E-012 1.740753743346E-012 1.518347410611E-012 1.025896176489E-012 1.061004875076E-012 1.438778878855E-012 8.576514759844E-013 1.438652071797E-012 1.478517998684E-012 2.592517541631E-012 1.665298374164E-012 # MO Occupations (alpha spin)

how save this data? what is the conception and how can be used?!

Clicked A Few Times
10:22:30 PM PDT - Fri, Apr 19th 2019
You will want to write a program that can parse the output file and grab all of the orbital occupations. Once you have all of the occupations you can plot with something like gnuplot. I'm happy to share my own programs that I use for this purpose, but can't guarantee they'll work for your specific output file.

Craig

Just Got Here
5:24:25 AM PDT - Mon, Jun 17th 2019
RT TDDFT serial and parallel performance
I ran a test using the water excitation example posted in the documentation. The serial results agree with the expected output for total energy, dipole moment, electric field and statistics on the data.
Now when I use 4 cores with mpi the execution time is twice as long and the results are different so that plots of the time evolution of any of the quantities mentioned are very different.
                                        serial                     parallel                     reference      std. dev (serial, parallel, ref)
total energy -76.301190 -76.30120 -76.301190 (0.000005, 7.195892e-09, 0.000005)

dipole moment -0.984565 -0.984648 -0.984565 (0.003478, 0.000107, 0.003478)

electric field 2.505774e-15 -1.242907e-05 2.505774e-15 (2.396883e-05, 2.275951e-05, 2.396883e-05)

The issue is not the mean values but the time evolution of the system with the same initial state and the poor performance when multiple cores are used on a single job.
The electric does not even show an oscillating amplitude when run as a parallel job. Any suggestions for the behavior differences?


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