mirror of
https://github.com/nwchemgit/nwchem.git
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Bugfix for energies of virtual Pipek-Mezey (PM) localized orbitals
Added new test for PM localization and updated existing test output. There were also minor changes in the setup of the Boys localization in the driver routine to render the use of movecs spin component 1 explicit.
This commit is contained in:
Jochen Autschbach
parent
bbd8a7840e
commit
eb3fbd9d4d
7 changed files with 1248 additions and 256 deletions
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@ -59,6 +59,7 @@ fi
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./runtests.mpi.unix procs $np localize-ibo-aa
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./runtests.mpi.unix procs $np localize-ibo-allyl
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./runtests.mpi.unix procs $np localize-pm-allyl
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./runtests.mpi.unix procs $np localize-pm-aa
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#
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#--- relativity tests
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./runtests.mpi.unix procs $np x2c-h2se
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@ -350,6 +350,8 @@ let "myexit+=$?"
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let "myexit+=$?"
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./runtests.mpi.unix procs $np localize-pm-allyl
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let "myexit+=$?"
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./runtests.mpi.unix procs $np localize-pm-aa
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let "myexit+=$?"
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#
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#--- range-separated functionals tests
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./runtests.mpi.unix procs $np acr-camb3lyp-cdfit
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36
QA/tests/localize-pm-aa/localize-pm-aa.nw
Normal file
36
QA/tests/localize-pm-aa/localize-pm-aa.nw
Normal file
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@ -0,0 +1,36 @@
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echo
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start testjob
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memory 200 mb
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geometry noautoz units angstrom
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symmetry c1
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C 1.9750101 -0.0359056 0.0000000
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C 0.8155445 0.6290773 0.0000000
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C -0.4769136 -0.0990005 0.0000000
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O -0.6246729 -1.3065879 0.0000000
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O -1.5290139 0.7740207 0.0000000
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H 1.9795702 -1.1269710 0.0000000
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H 2.9318898 0.4848390 0.0000000
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H 0.7696874 1.7186370 0.0000000
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H -2.3334997 0.2190058 0.0000000
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end
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basis "ao basis" spherical print
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* library def2-SVP
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end
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dft
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XC hfexch
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direct
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noio
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convergence energy 1e-10
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end
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property
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localization pm 2
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end
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task scf property
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959
QA/tests/localize-pm-aa/localize-pm-aa.out
Normal file
959
QA/tests/localize-pm-aa/localize-pm-aa.out
Normal file
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@ -0,0 +1,959 @@
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argument 1 = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/QA/tests/localize-pm-aa/localize-pm-aa.nw
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============================== echo of input deck ==============================
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echo
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start testjob
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memory 200 mb
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geometry noautoz units angstrom
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symmetry c1
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C 1.9750101 -0.0359056 0.0000000
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C 0.8155445 0.6290773 0.0000000
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C -0.4769136 -0.0990005 0.0000000
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O -0.6246729 -1.3065879 0.0000000
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O -1.5290139 0.7740207 0.0000000
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H 1.9795702 -1.1269710 0.0000000
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H 2.9318898 0.4848390 0.0000000
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H 0.7696874 1.7186370 0.0000000
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H -2.3334997 0.2190058 0.0000000
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end
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basis "ao basis" spherical print
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* library def2-SVP
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end
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dft
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XC hfexch
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direct
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noio
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convergence energy 1e-10
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end
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property
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localization pm 2
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end
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task scf property
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 7.2.3
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--------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2022
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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NWChem is an open-source computational chemistry package
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distributed under the terms of the
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Educational Community License (ECL) 2.0
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A copy of the license is included with this distribution
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in the LICENSE.TXT file
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ACKNOWLEDGMENT
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--------------
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This software and its documentation were developed at the
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
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for this work was provided by the Department of Energy Office
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
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Job information
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---------------
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hostname = ja31
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program = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/bin/LINUX64/nwchem
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date = Fri Dec 20 14:51:25 2024
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compiled = Mon_Dec_16_15:34:08_2024
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source = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12
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nwchem branch = 7.2.3
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nwchem revision = nwchem_on_git-5615-gd5b723226d
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ga revision = 5.8.0
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use scalapack = T
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input = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/QA/tests/localize-pm-aa/localize-pm-aa.nw
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prefix = testjob.
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data base = ./testjob.db
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status = startup
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nproc = 7
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time left = -1s
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Memory information
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------------------
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heap = 6553600 doubles = 50.0 Mbytes
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stack = 6553597 doubles = 50.0 Mbytes
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global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack)
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total = 26214397 doubles = 200.0 Mbytes
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verify = yes
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hardfail = no
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Directory information
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---------------------
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0 permanent = .
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0 scratch = .
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NWChem Input Module
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-------------------
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Scaling coordinates for geometry "geometry" by 1.889725989
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(inverse scale = 0.529177249)
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Turning off AUTOSYM since
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SYMMETRY directive was detected!
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Geometry "geometry" -> ""
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-------------------------
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Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
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No. Tag Charge X Y Z
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---- ---------------- ---------- -------------- -------------- --------------
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1 C 6.0000 1.97501012 -0.03590561 0.00000000
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2 C 6.0000 0.81554452 0.62907729 0.00000000
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3 C 6.0000 -0.47691358 -0.09900051 0.00000000
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4 O 8.0000 -0.62467288 -1.30658791 0.00000000
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5 O 8.0000 -1.52901388 0.77402069 0.00000000
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6 H 1.0000 1.97957022 -1.12697101 0.00000000
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7 H 1.0000 2.93188982 0.48483899 0.00000000
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8 H 1.0000 0.76968742 1.71863699 0.00000000
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9 H 1.0000 -2.33349968 0.21900579 0.00000000
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Atomic Mass
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-----------
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C 12.000000
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O 15.994910
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H 1.007825
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Effective nuclear repulsion energy (a.u.) 161.5172185907
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Nuclear Dipole moment (a.u.)
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----------------------------
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X Y Z
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---------------- ---------------- ----------------
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0.0000000000 -0.0000000000 0.0000000000
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XYZ format geometry
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-------------------
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9
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geometry
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C 1.97501012 -0.03590561 0.00000000
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C 0.81554452 0.62907729 0.00000000
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C -0.47691358 -0.09900051 0.00000000
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O -0.62467288 -1.30658791 0.00000000
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O -1.52901388 0.77402069 0.00000000
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H 1.97957022 -1.12697101 0.00000000
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H 2.93188982 0.48483899 0.00000000
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H 0.76968742 1.71863699 0.00000000
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H -2.33349968 0.21900579 0.00000000
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==============================================================================
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internuclear distances
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------------------------------------------------------------------------------
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center one | center two | atomic units | angstroms
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------------------------------------------------------------------------------
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2 C | 1 C | 2.52585 | 1.33662
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3 C | 2 C | 2.80326 | 1.48342
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4 O | 3 C | 2.29903 | 1.21659
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5 O | 3 C | 2.58353 | 1.36714
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6 H | 1 C | 2.06183 | 1.09107
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7 H | 1 C | 2.05867 | 1.08940
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8 H | 2 C | 2.06079 | 1.09052
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9 H | 5 O | 1.84695 | 0.97736
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------------------------------------------------------------------------------
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number of included internuclear distances: 8
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==============================================================================
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==============================================================================
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internuclear angles
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------------------------------------------------------------------------------
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center 1 | center 2 | center 3 | degrees
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------------------------------------------------------------------------------
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2 C | 1 C | 6 H | 120.07
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2 C | 1 C | 7 H | 121.61
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6 H | 1 C | 7 H | 118.32
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1 C | 2 C | 3 C | 120.77
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1 C | 2 C | 8 H | 122.25
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3 C | 2 C | 8 H | 116.98
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2 C | 3 C | 4 O | 126.37
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2 C | 3 C | 5 O | 110.92
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4 O | 3 C | 5 O | 122.71
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3 C | 5 O | 9 H | 105.71
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------------------------------------------------------------------------------
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number of included internuclear angles: 10
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==============================================================================
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library name resolved from: environment
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library file name is: <
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/home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/src/basis/librar
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ies/>
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Summary of "ao basis" -> "" (spherical)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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* def2-SVP on all atoms
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xc_inp: hfexch multiplicative factor not found.
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NWChem Property Module
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----------------------
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Basis "ao basis" -> "ao basis" (spherical)
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-----
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C (Carbon)
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----------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 1.23840169E+03 0.005457
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1 S 1.86290050E+02 0.040638
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1 S 4.22511763E+01 0.180256
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1 S 1.16765579E+01 0.463151
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1 S 3.59305065E+00 0.440872
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2 S 4.02451474E-01 1.000000
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3 S 1.30901827E-01 1.000000
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4 P 9.46809706E+00 0.038388
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4 P 2.01035451E+00 0.211170
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4 P 5.47710047E-01 0.513282
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5 P 1.52686138E-01 1.000000
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6 D 8.00000000E-01 1.000000
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O (Oxygen)
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----------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 2.26617678E+03 -0.005343
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1 S 3.40870102E+02 -0.039890
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1 S 7.73631352E+01 -0.178539
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1 S 2.14796449E+01 -0.464277
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1 S 6.65894331E+00 -0.443097
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2 S 8.09759757E-01 1.000000
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3 S 2.55307722E-01 1.000000
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4 P 1.77215043E+01 0.043395
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4 P 3.86355054E+00 0.230941
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4 P 1.04809209E+00 0.513753
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5 P 2.76415444E-01 1.000000
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6 D 1.20000000E+00 1.000000
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H (Hydrogen)
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------------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 1.30107010E+01 0.019682
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1 S 1.96225720E+00 0.137965
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1 S 4.44537960E-01 0.478319
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2 S 1.21949620E-01 1.000000
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3 P 8.00000000E-01 1.000000
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Summary of "ao basis" -> "ao basis" (spherical)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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C def2-SVP 6 14 3s2p1d
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O def2-SVP 6 14 3s2p1d
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H def2-SVP 3 5 2s1p
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NWChem SCF Module
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-----------------
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ao basis = "ao basis"
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functions = 90
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atoms = 9
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closed shells = 19
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open shells = 0
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charge = 0.00
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wavefunction = RHF
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input vectors = atomic
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output vectors = ./testjob.movecs
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use symmetry = F
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symmetry adapt = F
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Summary of "ao basis" -> "ao basis" (spherical)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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C def2-SVP 6 14 3s2p1d
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O def2-SVP 6 14 3s2p1d
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H def2-SVP 3 5 2s1p
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Forming initial guess at 0.1s
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Superposition of Atomic Density Guess
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-------------------------------------
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Sum of atomic energies: -264.25385536
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Non-variational initial energy
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------------------------------
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Total energy = -266.719770
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1-e energy = -679.520011
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2-e energy = 251.283022
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HOMO = -0.348716
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LUMO = -0.055429
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Starting SCF solution at 0.1s
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----------------------------------------------
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Quadratically convergent ROHF
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Convergence threshold : 1.000E-04
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Maximum no. of iterations : 30
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Final Fock-matrix accuracy: 1.000E-07
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----------------------------------------------
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iter energy gnorm gmax time
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----- ------------------- --------- --------- --------
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1 -265.3310324443 1.42D+00 2.92D-01 0.2
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2 -265.4360577045 4.13D-01 8.78D-02 0.3
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3 -265.4514376314 3.64D-02 9.22D-03 0.5
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4 -265.4516512505 1.03D-03 2.34D-04 0.8
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5 -265.4516513711 7.80D-06 1.92D-06 1.1
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Final RHF results
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------------------
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Total SCF energy = -265.451651371050
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One-electron energy = -682.442839763841
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Two-electron energy = 255.473969802116
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Nuclear repulsion energy = 161.517218590675
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Time for solution = 1.0s
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Final eigenvalues
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-----------------
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1
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1 -20.6069
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2 -20.5451
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3 -11.3956
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4 -11.2741
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5 -11.2590
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6 -1.4411
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7 -1.3388
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8 -1.0709
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9 -0.8975
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10 -0.7642
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11 -0.7114
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12 -0.6943
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13 -0.6290
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14 -0.6234
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15 -0.5982
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16 -0.5496
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17 -0.4889
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18 -0.4582
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19 -0.4010
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20 0.0907
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21 0.1934
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22 0.1991
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23 0.2314
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24 0.2627
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25 0.2689
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26 0.3855
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27 0.4475
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28 0.4523
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29 0.4790
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ROHF Final Molecular Orbital Analysis
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-------------------------------------
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Vector 6 Occ=2.000000D+00 E=-1.441125D+00
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MO Center= -1.1D+00, 2.6D-02, -1.7D-16, r^2= 1.2D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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58 0.413566 5 O s 30 0.293845 3 C s
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44 0.279696 4 O s 59 0.239146 5 O s
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57 0.208468 5 O s 45 0.150994 4 O s
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Vector 7 Occ=2.000000D+00 E=-1.338769D+00
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MO Center= -9.1D-01, -4.1D-01, -1.2D-16, r^2= 1.4D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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44 0.424994 4 O s 58 -0.352816 5 O s
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45 0.256924 4 O s 33 -0.222364 3 C py
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59 -0.222017 5 O s 43 0.216183 4 O s
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57 -0.176450 5 O s
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Vector 8 Occ=2.000000D+00 E=-1.070923D+00
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MO Center= 1.1D+00, 2.8D-01, -7.7D-17, r^2= 1.5D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
|
||||
16 0.400200 2 C s 2 0.337172 1 C s
|
||||
15 -0.206833 2 C s 1 -0.176275 1 C s
|
||||
17 0.160365 2 C s
|
||||
|
||||
Vector 9 Occ=2.000000D+00 E=-8.974613D-01
|
||||
MO Center= 2.3D-01, 2.6D-01, -1.7D-17, r^2= 3.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
30 -0.305983 3 C s 2 0.303431 1 C s
|
||||
60 -0.247885 5 O px 18 0.222460 2 C px
|
||||
86 0.179116 9 H s 33 -0.160081 3 C py
|
||||
1 -0.152955 1 C s
|
||||
|
||||
Vector 10 Occ=2.000000D+00 E=-7.642057D-01
|
||||
MO Center= 1.6D-01, 3.0D-01, -5.0D-16, r^2= 4.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
60 0.316925 5 O px 16 -0.241192 2 C s
|
||||
32 -0.208655 3 C px 2 0.196363 1 C s
|
||||
86 -0.186535 9 H s 63 0.168467 5 O px
|
||||
30 0.158204 3 C s 76 0.157784 7 H s
|
||||
4 0.156757 1 C px 71 0.155748 6 H s
|
||||
|
||||
Vector 11 Occ=2.000000D+00 E=-7.114488D-01
|
||||
MO Center= 2.7D-01, 9.8D-03, 5.5D-16, r^2= 3.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
19 0.248395 2 C py 81 0.212079 8 H s
|
||||
32 -0.196100 3 C px 47 -0.196815 4 O py
|
||||
45 0.188827 4 O s 30 -0.182322 3 C s
|
||||
60 0.178794 5 O px 5 0.175708 1 C py
|
||||
44 0.168207 4 O s 46 -0.165171 4 O px
|
||||
|
||||
Vector 12 Occ=2.000000D+00 E=-6.942998D-01
|
||||
MO Center= -5.7D-01, -1.8D-01, -5.9D-17, r^2= 3.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
61 0.332130 5 O py 47 -0.285481 4 O py
|
||||
45 0.214563 4 O s 64 0.203229 5 O py
|
||||
59 0.194928 5 O s 32 0.174036 3 C px
|
||||
44 0.172510 4 O s 50 -0.158681 4 O py
|
||||
33 0.150516 3 C py
|
||||
|
||||
Vector 13 Occ=2.000000D+00 E=-6.290129D-01
|
||||
MO Center= -9.9D-01, 1.2D-01, 7.2D-16, r^2= 1.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
62 0.438625 5 O pz 65 0.308876 5 O pz
|
||||
34 0.293421 3 C pz 48 0.261385 4 O pz
|
||||
51 0.167682 4 O pz 37 0.158757 3 C pz
|
||||
|
||||
Vector 14 Occ=2.000000D+00 E=-6.234118D-01
|
||||
MO Center= 8.0D-01, 1.3D-02, 4.8D-17, r^2= 3.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
4 0.334286 1 C px 76 0.262842 7 H s
|
||||
47 0.233903 4 O py 61 0.200035 5 O py
|
||||
19 0.187475 2 C py 33 -0.170772 3 C py
|
||||
18 -0.161739 2 C px
|
||||
|
||||
Vector 15 Occ=2.000000D+00 E=-5.982438D-01
|
||||
MO Center= -2.3D-02, 2.4D-01, 1.6D-16, r^2= 3.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
61 0.305744 5 O py 18 0.273635 2 C px
|
||||
5 0.213048 1 C py 86 -0.202493 9 H s
|
||||
47 0.200329 4 O py 64 0.201166 5 O py
|
||||
4 -0.192444 1 C px 59 0.188886 5 O s
|
||||
33 -0.180575 3 C py 71 -0.170295 6 H s
|
||||
|
||||
Vector 16 Occ=2.000000D+00 E=-5.496397D-01
|
||||
MO Center= 1.1D+00, 6.0D-02, -2.4D-16, r^2= 3.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
5 0.298431 1 C py 71 -0.271981 6 H s
|
||||
81 -0.232521 8 H s 76 0.229632 7 H s
|
||||
19 -0.221279 2 C py 47 -0.189609 4 O py
|
||||
33 0.163556 3 C py 61 -0.150120 5 O py
|
||||
|
||||
Vector 17 Occ=2.000000D+00 E=-4.889073D-01
|
||||
MO Center= -9.0D-01, -2.5D-01, 8.5D-16, r^2= 2.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
62 -0.430815 5 O pz 48 0.407766 4 O pz
|
||||
65 -0.361449 5 O pz 51 0.314729 4 O pz
|
||||
34 0.166236 3 C pz
|
||||
|
||||
Vector 18 Occ=2.000000D+00 E=-4.582158D-01
|
||||
MO Center= -5.2D-01, -7.3D-01, -1.2D-16, r^2= 1.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
46 0.549426 4 O px 49 0.417524 4 O px
|
||||
61 -0.209042 5 O py 17 -0.176298 2 C s
|
||||
64 -0.174821 5 O py 18 0.151160 2 C px
|
||||
|
||||
Vector 19 Occ=2.000000D+00 E=-4.009704D-01
|
||||
MO Center= 1.1D+00, 1.5D-01, 1.3D-16, r^2= 2.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
20 0.384445 2 C pz 6 0.352495 1 C pz
|
||||
23 0.316614 2 C pz 9 0.251053 1 C pz
|
||||
48 -0.214439 4 O pz 51 -0.173233 4 O pz
|
||||
|
||||
Vector 20 Occ=0.000000D+00 E= 9.067747D-02
|
||||
MO Center= 8.9D-01, 1.5D-02, -3.5D-16, r^2= 3.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
9 0.621145 1 C pz 23 -0.459696 2 C pz
|
||||
6 0.340459 1 C pz 34 -0.282681 3 C pz
|
||||
37 -0.265879 3 C pz 51 0.262955 4 O pz
|
||||
20 -0.237924 2 C pz 48 0.210100 4 O pz
|
||||
65 0.155474 5 O pz
|
||||
|
||||
Vector 21 Occ=0.000000D+00 E= 1.933962D-01
|
||||
MO Center= -2.6D+00, 1.3D-01, -5.5D-17, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
87 1.532433 9 H s 17 -0.762684 2 C s
|
||||
59 -0.766339 5 O s 63 0.399005 5 O px
|
||||
35 0.335386 3 C px 82 0.264687 8 H s
|
||||
31 0.226463 3 C s 64 0.190327 5 O py
|
||||
60 0.181785 5 O px 3 0.180050 1 C s
|
||||
|
||||
Vector 22 Occ=0.000000D+00 E= 1.990748D-01
|
||||
MO Center= 2.4D+00, 1.2D+00, -2.1D-16, r^2= 4.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
3 1.857859 1 C s 77 -1.791874 7 H s
|
||||
82 -1.372934 8 H s 22 0.727902 2 C py
|
||||
17 0.642600 2 C s 7 0.540801 1 C px
|
||||
72 -0.401415 6 H s 21 -0.287851 2 C px
|
||||
8 0.218519 1 C py 35 0.169789 3 C px
|
||||
|
||||
Vector 23 Occ=0.000000D+00 E= 2.314259D-01
|
||||
MO Center= 1.7D+00, -2.0D-01, -2.3D-15, r^2= 6.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
3 1.936960 1 C s 72 -1.805329 6 H s
|
||||
82 1.442053 8 H s 17 -1.256876 2 C s
|
||||
77 -0.701305 7 H s 22 -0.549337 2 C py
|
||||
8 -0.489914 1 C py 5 -0.154259 1 C py
|
||||
|
||||
Vector 24 Occ=0.000000D+00 E= 2.626515D-01
|
||||
MO Center= 1.3D-01, -2.5D-02, -2.7D-15, r^2= 2.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
37 -0.804941 3 C pz 23 0.756689 2 C pz
|
||||
9 -0.500623 1 C pz 34 -0.466675 3 C pz
|
||||
51 0.423958 4 O pz 20 0.298904 2 C pz
|
||||
48 0.276762 4 O pz 65 0.248454 5 O pz
|
||||
62 0.158924 5 O pz
|
||||
|
||||
Vector 25 Occ=0.000000D+00 E= 2.688800D-01
|
||||
MO Center= 1.9D+00, 3.8D-01, 3.1D-15, r^2= 6.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
77 -1.706163 7 H s 72 1.689090 6 H s
|
||||
82 1.669912 8 H s 8 1.285480 1 C py
|
||||
22 -1.209885 2 C py 7 0.873360 1 C px
|
||||
17 -0.691960 2 C s 35 -0.334000 3 C px
|
||||
87 -0.319009 9 H s 3 -0.288918 1 C s
|
||||
|
||||
Vector 26 Occ=0.000000D+00 E= 3.855495D-01
|
||||
MO Center= -4.6D-01, -2.3D-01, -1.1D-15, r^2= 3.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
31 4.026240 3 C s 45 -1.439431 4 O s
|
||||
21 1.017146 2 C px 22 0.839959 2 C py
|
||||
72 -0.808905 6 H s 59 -0.738860 5 O s
|
||||
17 -0.672097 2 C s 8 -0.568515 1 C py
|
||||
50 -0.560923 4 O py 82 -0.528079 8 H s
|
||||
|
||||
Vector 27 Occ=0.000000D+00 E= 4.475195D-01
|
||||
MO Center= 5.8D-01, 2.5D-01, -5.7D-16, r^2= 3.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
21 3.533345 2 C px 3 -2.731556 1 C s
|
||||
31 2.324702 3 C s 36 2.297719 3 C py
|
||||
35 1.774359 3 C px 17 -1.237865 2 C s
|
||||
8 -1.181911 1 C py 45 1.184588 4 O s
|
||||
7 0.878572 1 C px 30 0.524028 3 C s
|
||||
|
||||
Vector 28 Occ=0.000000D+00 E= 4.523376D-01
|
||||
MO Center= 1.5D+00, -1.4D-01, 8.3D-17, r^2= 4.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
17 6.048068 2 C s 3 -4.672145 1 C s
|
||||
7 2.736619 1 C px 22 -2.478034 2 C py
|
||||
35 -1.921680 3 C px 21 1.349335 2 C px
|
||||
8 -1.256757 1 C py 31 -1.045604 3 C s
|
||||
59 -0.983223 5 O s 36 0.975052 3 C py
|
||||
|
||||
Vector 29 Occ=0.000000D+00 E= 4.789847D-01
|
||||
MO Center= 2.6D-01, 3.3D-01, 1.5D-16, r^2= 3.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
17 2.858248 2 C s 3 -2.090889 1 C s
|
||||
7 1.591220 1 C px 36 -1.496445 3 C py
|
||||
21 1.251736 2 C px 59 0.956156 5 O s
|
||||
45 -0.924146 4 O s 8 -0.903235 1 C py
|
||||
35 0.814942 3 C px 63 0.614144 5 O px
|
||||
|
||||
Vector 30 Occ=0.000000D+00 E= 5.702926D-01
|
||||
MO Center= 1.4D+00, 5.8D-01, -4.5D-16, r^2= 2.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
17 2.332617 2 C s 31 -1.303425 3 C s
|
||||
2 -0.940218 1 C s 16 -0.944440 2 C s
|
||||
3 0.935198 1 C s 45 0.504132 4 O s
|
||||
76 -0.452229 7 H s 81 -0.441222 8 H s
|
||||
35 -0.424898 3 C px 22 -0.374311 2 C py
|
||||
|
||||
|
||||
center of mass
|
||||
--------------
|
||||
x = -0.08686229 y = -0.03365514 z = 0.00000000
|
||||
|
||||
moments of inertia (a.u.)
|
||||
------------------
|
||||
165.304262978079 0.212153392027 0.000000000000
|
||||
0.212153392027 427.455399180536 0.000000000000
|
||||
0.000000000000 0.000000000000 592.759662158615
|
||||
|
||||
Mulliken analysis of the total density
|
||||
--------------------------------------
|
||||
|
||||
Atom Charge Shell Charges
|
||||
----------- ------ -------------------------------------------------------
|
||||
1 C 6 5.97 1.99 0.88 0.23 1.95 0.88 0.04
|
||||
2 C 6 6.24 1.99 0.88 0.34 2.03 0.95 0.04
|
||||
3 C 6 5.49 1.99 0.93 0.07 1.84 0.50 0.15
|
||||
4 O 8 8.41 1.99 1.07 0.71 2.80 1.81 0.02
|
||||
5 O 8 8.37 1.99 1.07 0.66 2.84 1.79 0.02
|
||||
6 H 1 0.90 0.74 0.14 0.03
|
||||
7 H 1 0.92 0.75 0.15 0.03
|
||||
8 H 1 0.92 0.75 0.15 0.03
|
||||
9 H 1 0.78 0.65 0.06 0.07
|
||||
|
||||
Multipole analysis of the density wrt the origin
|
||||
------------------------------------------------
|
||||
|
||||
L x y z total open nuclear
|
||||
- - - - ----- ---- -------
|
||||
0 0 0 0 -0.000000 0.000000 38.000000
|
||||
|
||||
1 1 0 0 0.368709 0.000000 0.000000
|
||||
1 0 1 0 0.576442 0.000000 -0.000000
|
||||
1 0 0 1 -0.000000 0.000000 0.000000
|
||||
|
||||
2 2 0 0 -15.439146 0.000000 246.890742
|
||||
2 1 1 0 0.077897 0.000000 0.000002
|
||||
2 1 0 1 0.000000 0.000000 0.000000
|
||||
2 0 2 0 -24.880694 0.000000 90.697964
|
||||
2 0 1 1 0.000000 0.000000 0.000000
|
||||
2 0 0 2 -22.450650 0.000000 0.000000
|
||||
|
||||
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
****************************
|
||||
*** ORBITAL LOCALIZATION ***
|
||||
****************************
|
||||
|
||||
Pipek-Mezey localization
|
||||
------------------------
|
||||
(occ and virt orbitals)
|
||||
|
||||
iter Max. delocal Mean delocal Converge
|
||||
---- ------------ ------------ --------
|
||||
1 6.9032238075 3.3828081305 0.00D+00
|
||||
2 2.8902812123 1.7241114202 7.65D-01
|
||||
3 2.0933989304 1.4828265037 4.99D-01
|
||||
4 2.0936000699 1.4800855892 3.80D-01
|
||||
5 2.0936005254 1.4800863812 1.75D-03
|
||||
6 2.0936005229 1.4800863113 1.79D-04
|
||||
7 2.0936005229 1.4800863133 6.16D-06
|
||||
8 2.0936005229 1.4800863133 2.52D-07
|
||||
9 2.0936005229 1.4800863133 1.05D-08
|
||||
10 2.0936005229 1.4800863133 5.27D-09
|
||||
|
||||
PM localized orbitals (occ) :
|
||||
|
||||
orbital e(au) occ atom(weight) ...
|
||||
1 -19.97428 2.000 5( 1.00)
|
||||
2 -15.85899 2.000 4( 1.00)
|
||||
3 -11.35852 2.000 3( 1.00)
|
||||
4 -11.21573 2.000 1( 1.00)
|
||||
5 -11.20522 2.000 2( 1.00)
|
||||
6 -5.60297 2.000 4( 0.99)
|
||||
7 -1.50680 2.000 5( 1.00) 3( 0.02) 2(-0.01)
|
||||
8 -1.11942 2.000 4( 0.59) 3( 0.43)
|
||||
9 -0.98145 2.000 5( 0.68) 3( 0.34) 4(-0.01)
|
||||
10 -0.95138 2.000 5( 0.61) 9( 0.38)
|
||||
11 -0.91410 2.000 2( 0.54) 1( 0.49) 3(-0.02)
|
||||
12 -0.84658 2.000 2( 0.53) 3( 0.52) 1(-0.02) 5(-0.02) 4(-0.01)
|
||||
13 -0.72719 2.000 2( 0.55) 8( 0.47)
|
||||
14 -0.72639 2.000 1( 0.54) 7( 0.47)
|
||||
15 -0.71575 2.000 1( 0.55) 6( 0.46)
|
||||
16 -0.56913 2.000 5( 0.93) 3( 0.06)
|
||||
17 -0.53091 2.000 4( 0.73) 3( 0.27)
|
||||
18 -0.52381 2.000 4( 0.92) 3( 0.09) 2(-0.02) 5(-0.01)
|
||||
19 -0.41885 2.000 2( 0.55) 1( 0.42) 3( 0.02)
|
||||
|
||||
|
||||
iter Max. delocal Mean delocal Converge
|
||||
---- ------------ ------------ --------
|
||||
1 6.5355502075 3.1255200226 0.00D+00
|
||||
2 7.7538416396 1.3950964517 7.85D-01
|
||||
3 2.9018313244 0.9121431551 7.77D-01
|
||||
4 1.9261185914 0.8545335709 7.51D-01
|
||||
5 1.9320439042 0.8527642998 1.68D-01
|
||||
6 1.9329753486 0.8527200456 1.46D-02
|
||||
7 1.9330475045 0.8527047008 4.68D-03
|
||||
8 1.9330581441 0.8526997146 2.12D-03
|
||||
9 1.9330605279 0.8526982155 8.17D-04
|
||||
10 1.9330611476 0.8526977646 2.88D-04
|
||||
11 1.9330613176 0.8526976287 9.67D-05
|
||||
12 1.9330613664 0.8526975878 3.13D-05
|
||||
13 1.9330613824 0.8526975755 9.93D-06
|
||||
14 1.9330613862 0.8526975718 3.09D-06
|
||||
15 1.9330613870 0.8526975706 9.70D-07
|
||||
16 1.9330613865 0.8526975704 2.66D-07
|
||||
17 1.9330613867 0.8526975703 1.17D-07
|
||||
18 1.9330613882 0.8526975702 2.98D-08
|
||||
19 1.9330613875 0.8526975702 1.05D-08
|
||||
20 1.9330613875 0.8526975702 1.12D-08
|
||||
21 1.9330613871 0.8526975702 7.45D-09
|
||||
|
||||
PM localized orbitals (vir) :
|
||||
|
||||
orbital e(au) occ atom(weight) ...
|
||||
20 0.38042 0.000 8( 1.52) 2(-0.52) 1( 0.02) 7(-0.01)
|
||||
21 0.38560 0.000 9( 1.19) 3(-0.12) 5(-0.07)
|
||||
22 0.39930 0.000 7( 1.49) 1(-0.47) 6(-0.01)
|
||||
23 0.41512 0.000 1( 0.60) 2( 0.47) 3(-0.03) 6(-0.01) 7(-0.01) 8(-0.01)
|
||||
24 0.42355 0.000 6( 1.49) 1(-0.47) 7(-0.01) 3(-0.01)
|
||||
25 0.42621 0.000 3( 0.73) 4( 0.23) 5( 0.04)
|
||||
26 0.70197 0.000 3( 2.15) 4(-0.82) 2(-0.22) 5(-0.07) 9(-0.02) 6(-0.01)
|
||||
27 0.73611 0.000 3( 1.18) 2(-0.09) 4(-0.05) 5(-0.04)
|
||||
28 0.78638 0.000 1( 3.07) 2(-2.07) 3( 0.15) 7(-0.08) 6(-0.07) 4(-0.02) 8( 0.02) 5( 0.01)
|
||||
29 0.82766 0.000 2( 1.15) 3(-0.08) 1(-0.07)
|
||||
30 0.83659 0.000 3( 2.01) 5(-0.59) 2(-0.14) 9(-0.12) 4(-0.10) 1(-0.06)
|
||||
31 0.90971 0.000 1( 1.70) 6(-0.54) 2(-0.15) 7(-0.01)
|
||||
32 0.91249 0.000 2( 3.02) 3(-1.82) 1(-0.27) 5( 0.09) 8(-0.04) 6( 0.03) 4(-0.01)
|
||||
33 0.91679 0.000 3( 2.96) 2(-1.95) 1( 0.15) 5(-0.13) 4(-0.03) 6(-0.02) 8( 0.02)
|
||||
34 0.92757 0.000 1( 1.68) 7(-0.54) 2(-0.09) 3(-0.03) 6(-0.02)
|
||||
35 0.93173 0.000 1( 1.07) 2(-0.07)
|
||||
36 0.94596 0.000 2( 3.19) 1(-1.97) 3(-0.31) 7( 0.05) 6( 0.05) 4( 0.04) 8(-0.03) 5(-0.02)
|
||||
37 1.00786 0.000 2( 1.92) 8(-0.63) 1(-0.18) 3(-0.15) 7( 0.01)
|
||||
38 1.12061 0.000 3( 0.79) 5( 0.21) 9(-0.01)
|
||||
39 1.15075 0.000 2( 0.55) 3( 0.46)
|
||||
40 1.46216 0.000 6( 0.62) 1( 0.42) 2(-0.03) 7(-0.01)
|
||||
41 1.47461 0.000 5( 1.09) 3(-0.07) 9(-0.02)
|
||||
42 1.47543 0.000 7( 0.61) 1( 0.44) 2(-0.02) 6(-0.01) 3(-0.01)
|
||||
43 1.52317 0.000 8( 0.64) 2( 0.42) 3(-0.03) 1(-0.02)
|
||||
44 1.57801 0.000 1( 0.52) 2( 0.50)
|
||||
45 1.59168 0.000 9( 0.84) 5( 0.18) 3(-0.01)
|
||||
46 1.62619 0.000 4( 1.15) 3(-0.14)
|
||||
47 1.63930 0.000 3( 0.72) 4( 0.28)
|
||||
48 1.64757 0.000 4( 1.09) 3(-0.09)
|
||||
49 1.82008 0.000 7( 1.05) 1(-0.05)
|
||||
50 1.82862 0.000 6( 1.05) 1(-0.05)
|
||||
51 1.83180 0.000 9( 1.04) 5(-0.04)
|
||||
52 1.84800 0.000 8( 1.05) 2(-0.05)
|
||||
53 1.85187 0.000 5( 1.78) 3(-0.78) 9(-0.04) 2( 0.02) 1( 0.01)
|
||||
54 1.85362 0.000 9( 1.07) 5(-0.05) 3(-0.01)
|
||||
55 1.85857 0.000 4( 1.96) 3(-1.01) 2( 0.01)
|
||||
56 1.88755 0.000 4( 1.02) 3(-0.02)
|
||||
57 1.90603 0.000 7( 1.06) 1(-0.06)
|
||||
58 1.91982 0.000 6( 1.07) 1(-0.06)
|
||||
59 1.93395 0.000 8( 1.07) 2(-0.05)
|
||||
60 1.94721 0.000 5( 1.31) 9(-0.26) 3(-0.03) 2(-0.01)
|
||||
61 1.98627 0.000 5( 1.09) 3(-0.06) 9(-0.02)
|
||||
62 2.06566 0.000 1( 1.06) 6(-0.04) 2(-0.02)
|
||||
63 2.07182 0.000 1( 1.06) 7(-0.04) 2(-0.02)
|
||||
64 2.08676 0.000 3( 1.02)
|
||||
65 2.13013 0.000 2( 1.05) 8(-0.03)
|
||||
66 2.13064 0.000 3( 1.04) 4(-0.03)
|
||||
67 2.13965 0.000 2( 1.05) 1(-0.04) 3(-0.01)
|
||||
68 2.15475 0.000 7( 1.15) 1(-0.14)
|
||||
69 2.17169 0.000 6( 1.15) 1(-0.14)
|
||||
70 2.17612 0.000 8( 1.14) 2(-0.14)
|
||||
71 2.21666 0.000 9( 1.09) 5(-0.09)
|
||||
72 2.21821 0.000 3( 1.04) 5(-0.03)
|
||||
73 2.28108 0.000 2( 1.07) 3(-0.05) 1(-0.02) 8(-0.01)
|
||||
74 2.34587 0.000 3( 1.08) 4(-0.05) 2(-0.01) 5(-0.01)
|
||||
75 2.35663 0.000 1( 1.10) 2(-0.07) 7(-0.01) 6(-0.01)
|
||||
76 2.39003 0.000 3( 1.07) 2(-0.05) 4(-0.01)
|
||||
77 2.42008 0.000 2( 1.11) 1(-0.08) 8(-0.02) 3(-0.01)
|
||||
78 2.55338 0.000 1( 1.16) 6(-0.11) 2(-0.03) 7(-0.02)
|
||||
79 2.56915 0.000 1( 1.16) 7(-0.11) 2(-0.03) 6(-0.02)
|
||||
80 2.60999 0.000 2( 1.17) 8(-0.11) 1(-0.04) 3(-0.02)
|
||||
81 2.66574 0.000 5( 1.06) 9(-0.06)
|
||||
82 2.73071 0.000 5( 1.01)
|
||||
83 2.78006 0.000 4( 1.09) 3(-0.08)
|
||||
84 2.82200 0.000 5( 1.01)
|
||||
85 2.88699 0.000 4( 1.02) 3(-0.02)
|
||||
86 3.00518 0.000 4( 1.00)
|
||||
87 3.01227 0.000 4( 1.00)
|
||||
88 3.04877 0.000 4( 1.03) 3(-0.03)
|
||||
89 3.09343 0.000 5( 1.03) 9(-0.03)
|
||||
90 3.22486 0.000 5( 1.05) 3(-0.03) 9(-0.02)
|
||||
|
||||
PM transformation (occ.) written to file
|
||||
./testjob.lmotrans
|
||||
|
||||
Exiting Localization driver routine
|
||||
|
||||
-------------
|
||||
Dipole Moment
|
||||
-------------
|
||||
|
||||
Center of charge (in au) is the expansion point
|
||||
X = 0.0000000 Y = -0.0000000 Z = 0.0000000
|
||||
|
||||
Dipole moment 0.6842748873 A.U.
|
||||
DMX 0.3687094649 DMXEFC 0.0000000000
|
||||
DMY 0.5764420629 DMYEFC 0.0000000000
|
||||
DMZ -0.0000000000 DMZEFC 0.0000000000
|
||||
-EFC- dipole 0.0000000000 A.U.
|
||||
Total dipole 0.6842748873 A.U.
|
||||
|
||||
Dipole moment 1.7392664243 Debye(s)
|
||||
DMX 0.9371730637 DMXEFC 0.0000000000
|
||||
DMY 1.4651806521 DMYEFC 0.0000000000
|
||||
DMZ -0.0000000000 DMZEFC 0.0000000000
|
||||
-EFC- dipole 0.0000000000 DEBYE(S)
|
||||
Total dipole 1.7392664243 DEBYE(S)
|
||||
|
||||
1 a.u. = 2.541766 Debyes
|
||||
|
||||
Task times cpu: 1.1s wall: 1.1s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
Summary of allocated global arrays
|
||||
-----------------------------------
|
||||
No active global arrays
|
||||
|
||||
|
||||
MA_summarize_allocated_blocks: starting scan ...
|
||||
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
|
||||
MA usage statistics:
|
||||
|
||||
allocation statistics:
|
||||
heap stack
|
||||
---- -----
|
||||
current number of blocks 0 0
|
||||
maximum number of blocks 16 14
|
||||
current total bytes 0 0
|
||||
maximum total bytes 136904 22511304
|
||||
maximum total K-bytes 137 22512
|
||||
maximum total M-bytes 1 23
|
||||
|
||||
|
||||
CITATION
|
||||
--------
|
||||
Please cite the following reference when publishing
|
||||
results obtained with NWChem:
|
||||
|
||||
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
|
||||
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
|
||||
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
|
||||
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
|
||||
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
|
||||
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
|
||||
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
|
||||
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
|
||||
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
|
||||
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
|
||||
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
|
||||
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
|
||||
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
|
||||
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
|
||||
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
|
||||
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
|
||||
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
|
||||
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
|
||||
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
|
||||
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
|
||||
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
|
||||
and R. J. Harrison
|
||||
"NWChem: Past, present, and future
|
||||
J. Chem. Phys. 152, 184102 (2020)
|
||||
doi:10.1063/5.0004997
|
||||
|
||||
AUTHORS
|
||||
-------
|
||||
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
|
||||
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
|
||||
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
|
||||
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
|
||||
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
|
||||
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
|
||||
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
|
||||
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
|
||||
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
|
||||
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
|
||||
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
|
||||
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
|
||||
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
|
||||
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
|
||||
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
|
||||
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
|
||||
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
|
||||
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
|
||||
A. T. Wong, Z. Zhang.
|
||||
|
||||
Total times cpu: 1.2s wall: 1.2s
|
||||
File diff suppressed because it is too large
Load diff
|
|
@ -304,7 +304,7 @@ c save g_sc in g_sc0 to calculate the loc. transform later
|
|||
|
||||
call ga_copy(g_sc, g_sc0)
|
||||
|
||||
if (loc_opt.eq.0) then
|
||||
if (loc_opt.eq.0 .or. loc_opt.eq.2) then
|
||||
|
||||
ltyp = 'occ'
|
||||
call pm_localization(rtdb, geom, ltyp, basis,
|
||||
|
|
@ -315,7 +315,9 @@ c save g_sc in g_sc0 to calculate the loc. transform later
|
|||
& dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
|
||||
& dbl_mb(k_pop), int_mb(k_list))
|
||||
|
||||
else if (loc_opt.eq.1) then
|
||||
end if
|
||||
|
||||
if (loc_opt.eq.1 .or. loc_opt.eq.2) then
|
||||
|
||||
ltyp = 'vir'
|
||||
call pm_localization(rtdb, geom, ltyp, basis,
|
||||
|
|
@ -326,30 +328,6 @@ c save g_sc in g_sc0 to calculate the loc. transform later
|
|||
& dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
|
||||
& dbl_mb(k_pop), int_mb(k_list))
|
||||
|
||||
else if (loc_opt.eq.2) then
|
||||
|
||||
ltyp = 'occ'
|
||||
call pm_localization(rtdb, geom, ltyp, basis,
|
||||
& g_movecs(ispin), g_sc, g_sc0,
|
||||
& nocc, nvir, nmo, nbf, natoms,
|
||||
& dbl_mb(k_eval+(ispin-1)*nbf),
|
||||
& dbl_mb(k_occ+(ispin-1)*nbf),
|
||||
& dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
|
||||
& dbl_mb(k_pop), int_mb(k_list))
|
||||
|
||||
ltyp = 'vir'
|
||||
call pm_localization(rtdb, geom, ltyp, basis,
|
||||
& g_movecs(ispin), g_sc, g_sc0,
|
||||
& nocc, nvir, nmo, nbf, natoms,
|
||||
& dbl_mb(k_eval+(ispin-1)*nbf),
|
||||
& dbl_mb(k_occ+(ispin-1)*nbf),
|
||||
& dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
|
||||
& dbl_mb(k_pop), int_mb(k_list))
|
||||
|
||||
else
|
||||
call errquit(pname//': loc_opt out of range',loc_opt,
|
||||
& UNKNOWN_ERR)
|
||||
|
||||
end if
|
||||
|
||||
c write transformation for this spin to scratch file
|
||||
|
|
@ -415,6 +393,8 @@ c =================
|
|||
& errquit(pname//': Boys loc. not supported for open shell',
|
||||
& nspin, INPUT_ERR)
|
||||
|
||||
ispin = 1
|
||||
|
||||
if (loc_opt.gt.0) call
|
||||
& errquit(pname//': Boys loc. not supported for virtuals',
|
||||
& loc_opt, INPUT_ERR)
|
||||
|
|
@ -438,7 +418,7 @@ c calculate dipole-AO times C (mo-coeffs), store in uc(i)
|
|||
$ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR)
|
||||
do i = 1, 3
|
||||
call ga_dgemm('n', 'n', nbf, nmo, nbf,
|
||||
$ 1.0d0, g_uc(i), g_movecs, 0.0d0, g_sc)
|
||||
$ 1.0d0, g_uc(i), g_movecs(ispin), 0.0d0, g_sc)
|
||||
call ga_copy_patch('n',g_sc,1,nbf,1,nmo,g_uc(i),1,nbf,1,nmo)
|
||||
end do
|
||||
|
||||
|
|
@ -454,7 +434,7 @@ c AO Overlap Matrix S:
|
|||
|
||||
c store S C in array uc(4)
|
||||
call ga_dgemm('n', 'n', nbf, nmo, nbf,
|
||||
$ 1.0d0, g_smat, g_movecs(1), 0.0d0, g_uc(4))
|
||||
$ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_uc(4))
|
||||
|
||||
if (debug) write(luout,*) 'g_uc(4) done'
|
||||
c
|
||||
|
|
@ -493,8 +473,8 @@ c we can use g_sc as a temp array as it is not further used
|
|||
|
||||
do i = 1,3
|
||||
call ga_zero(g_sc)
|
||||
call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i),
|
||||
& 0.0d0, g_sc)
|
||||
call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs(ispin),
|
||||
& g_uc(i), 0.0d0, g_sc)
|
||||
call ga_get_diagonal(g_sc, dbl_mb(k_dip(i)))
|
||||
end do
|
||||
|
||||
|
|
@ -528,7 +508,7 @@ c jochen: comment:
|
|||
c the Boys localization routine was already available
|
||||
c in nwchem
|
||||
call localizeFB(basis, dbl_mb(k_c), dbl_mb(k_sc),
|
||||
$ nloc, int_mb(k_iloc), nbf, nmo, g_movecs, g_uc)
|
||||
$ nloc, int_mb(k_iloc), nbf, nmo, g_movecs(ispin), g_uc)
|
||||
|
||||
c calculate orbital centroids again and print information
|
||||
|
||||
|
|
@ -539,8 +519,8 @@ c calculate orbital centroids again and print information
|
|||
|
||||
do i = 1,3
|
||||
call ga_zero(g_sc)
|
||||
call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i),
|
||||
& 0.0d0, g_sc)
|
||||
call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs(ispin),
|
||||
& g_uc(i), 0.0d0, g_sc)
|
||||
call ga_get_diagonal(g_sc, dbl_mb(k_dip(i)))
|
||||
end do
|
||||
|
||||
|
|
|
|||
|
|
@ -132,7 +132,7 @@ c the Fock matrix was diagonal in the basis of input MOs.
|
|||
|
||||
do tt = 1,nloc
|
||||
t = iloc(tt)
|
||||
call ga_get(g_t, 1, nloc, t, t, c(1,1), 1)
|
||||
call ga_get(g_t, 1, nmo, t, t, c(1,1), 1)
|
||||
tmp = 0.0d0
|
||||
do ss = 1,nloc
|
||||
s = iloc(ss)
|
||||
|
|
@ -193,7 +193,9 @@ c per lmo, a list of atomic populations is printed
|
|||
c in decreasing magnitude, with the populations in parentheses.
|
||||
|
||||
if (ga_nodeid() .eq. 0) then
|
||||
write(luout,*)
|
||||
write(luout,'(/1x,a/)') 'PM localized orbitals ('//ltyp//') :'
|
||||
write(luout,*)
|
||||
& 'orbital e(au) occ atom(weight) ...'
|
||||
do ss = 1, nloc
|
||||
s = iloc(ss)
|
||||
call ga_get(g_c, 1, nbf, s, s, c(1,1), 1)
|
||||
|
|
@ -228,7 +230,7 @@ c in decreasing magnitude, with the populations in parentheses.
|
|||
|
||||
write(luout,9002) s, eval(s),
|
||||
& occ(s),(list(a), pop(a), a=1,nlist)
|
||||
9002 format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')'))
|
||||
9002 format(i8, 1x, f13.5,1x, f5.3,1x,100(2x,i5,'(',f5.2,')'))
|
||||
end do
|
||||
write(luout,*)
|
||||
call util_flush(6)
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue