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NWChem: Open Source High-Performance Computational Chemistry
GitHub
commit
bd00b8f246
11 changed files with 10042 additions and 2178 deletions
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@ -545,6 +545,12 @@ let "myexit+=$?"
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let "myexit+=$?"
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./runtests.mpi.unix procs $np rt_tddft_mocap
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let "myexit+=$?"
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./runtests.mpi.unix procs $np rt_tddft_cytosine_cam_cdfit
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let "myexit+=$?"
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./runtests.mpi.unix procs $np rt_tddft_tcne_spinkick
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let "myexit+=$?"
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./runtests.mpi.unix procs $np rt_tddft_water_abs_spec
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dft_ne_n12
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dft_mfm_ch3
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File diff suppressed because it is too large
Load diff
64
QA/tests/bas_details/bas_details.nw
Normal file
64
QA/tests/bas_details/bas_details.nw
Normal file
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@ -0,0 +1,64 @@
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start
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title "test basis details keyword"
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echo
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geometry
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C 0.000000 0.000000 0.000000
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H 0.000000 0.000000 1.089000
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H 1.026719 0.000000 -0.363000
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H -0.513360 -0.889165 -0.363000
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H -0.513360 0.889165 -0.363000
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end
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basis b1
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* details library aug-cc-pvdz
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end
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basis b2 bse
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* library aug-cc-pvdz
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end
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basis b3 spherical
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* library aug-cc-pvdz
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end
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basis b4
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* library aug-cc-pvdz
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end
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set "ao basis" b1
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dft
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vectors output b1.mos
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print low
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end
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task dft
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set "ao basis" b2
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dft
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vectors input project b1 b1.mos output b2.mos
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end
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task dft
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set "ao basis" b3
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dft
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vectors input project b2 b2.mos output b3.mos
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end
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task dft
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set "ao basis" b4
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dft
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vectors input project b3 b3.mos output b4.mos
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end
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task dft
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836
QA/tests/bas_details/bas_details.out
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836
QA/tests/bas_details/bas_details.out
Normal file
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@ -0,0 +1,836 @@
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argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw
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NWChem w/ OpenMP: maximum threads = 1
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============================== echo of input deck ==============================
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start
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title "test basis details keyword"
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echo
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geometry
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C 0.000000 0.000000 0.000000
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H 0.000000 0.000000 1.089000
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H 1.026719 0.000000 -0.363000
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H -0.513360 -0.889165 -0.363000
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H -0.513360 0.889165 -0.363000
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end
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basis b1
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* details library aug-cc-pvdz
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end
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basis b2 bse
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* library aug-cc-pvdz
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end
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basis b3 spherical
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* library aug-cc-pvdz
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end
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basis b4
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* library aug-cc-pvdz
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end
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set "ao basis" b1
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dft
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vectors output b1.mos
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print low
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end
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task dft
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set "ao basis" b2
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dft
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vectors input project b1 b1.mos output b2.mos
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end
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task dft
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set "ao basis" b3
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dft
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vectors input project b2 b2.mos output b3.mos
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end
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task dft
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set "ao basis" b4
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dft
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vectors input project b3 b3.mos output b4.mos
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end
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task dft
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 7.2.0
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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 = WE40672
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program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
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date = Wed Dec 14 18:04:30 2022
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compiled = Wed_Dec_14_18:03:49_2022
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source = /Users/edo/nwchem/nwchem-edoapra-master
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nwchem branch = 7.2.0
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nwchem revision = nwchem_on_git-4232-g9621f8a386
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ga revision = 5.8.1
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use scalapack = T
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input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw
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prefix = bas_details.
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data base = ./bas_details.db
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status = startup
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nproc = 1
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time left = -1s
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Memory information
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------------------
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heap = 26214396 doubles = 200.0 Mbytes
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stack = 26214401 doubles = 200.0 Mbytes
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global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
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total = 104857597 doubles = 800.0 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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test basis details keyword
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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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TD symmetry detected
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------
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auto-z
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------
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Looking for out-of-plane bends
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no constraints, skipping 0.000000000000000E+000
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no constraints, skipping 0.000000000000000E+000
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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 0.00000000 0.00000000 0.00000000
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2 H 1.0000 -0.62873455 0.62873455 0.62873455
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3 H 1.0000 0.62873455 -0.62873455 0.62873455
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4 H 1.0000 -0.62873455 -0.62873455 -0.62873455
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5 H 1.0000 0.62873455 0.62873455 -0.62873455
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Atomic Mass
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-----------
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C 12.000000
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H 1.007825
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Effective nuclear repulsion energy (a.u.) 13.4477252140
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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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Symmetry information
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--------------------
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Group name Td
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Group number 42
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Group order 24
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No. of unique centers 2
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Symmetry unique atoms
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1 2
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Z-matrix (autoz)
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--------
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Units are Angstrom for bonds and degrees for angles
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Type Name I J K L M Value
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----------- -------- ----- ----- ----- ----- ----- ----------
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1 Stretch 1 2 1.08900
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2 Stretch 1 3 1.08900
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3 Stretch 1 4 1.08900
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4 Stretch 1 5 1.08900
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5 Bend 2 1 3 109.47122
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6 Bend 2 1 4 109.47122
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7 Bend 2 1 5 109.47122
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8 Bend 3 1 4 109.47122
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9 Bend 3 1 5 109.47122
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10 Bend 4 1 5 109.47122
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XYZ format geometry
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-------------------
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5
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geometry
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C 0.00000000 0.00000000 0.00000000
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H -0.62873455 0.62873455 0.62873455
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H 0.62873455 -0.62873455 0.62873455
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H -0.62873455 -0.62873455 -0.62873455
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H 0.62873455 0.62873455 -0.62873455
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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 H | 1 C | 2.05791 | 1.08900
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3 H | 1 C | 2.05791 | 1.08900
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4 H | 1 C | 2.05791 | 1.08900
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5 H | 1 C | 2.05791 | 1.08900
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------------------------------------------------------------------------------
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number of included internuclear distances: 4
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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 H | 1 C | 3 H | 109.47
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2 H | 1 C | 4 H | 109.47
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2 H | 1 C | 5 H | 109.47
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3 H | 1 C | 4 H | 109.47
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3 H | 1 C | 5 H | 109.47
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4 H | 1 C | 5 H | 109.47
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------------------------------------------------------------------------------
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number of included internuclear angles: 6
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==============================================================================
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Summary of "b1" -> "" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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* aug-cc-pvdz on all atoms
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Summary of "b2" -> "" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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* aug-cc-pvdz on all atoms
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Summary of "b3" -> "" (spherical)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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* aug-cc-pvdz on all atoms
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Summary of "b4" -> "" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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* aug-cc-pvdz on all atoms
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|
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|
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NWChem DFT Module
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-----------------
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test basis details keyword
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Basis "ao basis" -> "b1" (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 6.66500000E+03 0.000692
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1 S 1.00000000E+03 0.005329
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1 S 2.28000000E+02 0.027077
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1 S 6.47100000E+01 0.101718
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1 S 2.10600000E+01 0.274740
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1 S 7.49500000E+00 0.448564
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1 S 2.79700000E+00 0.285074
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1 S 5.21500000E-01 0.015204
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2 S 6.66500000E+03 -0.000146
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2 S 1.00000000E+03 -0.001154
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||||
2 S 2.28000000E+02 -0.005725
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2 S 6.47100000E+01 -0.023312
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2 S 2.10600000E+01 -0.063955
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2 S 7.49500000E+00 -0.149981
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2 S 2.79700000E+00 -0.127262
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2 S 5.21500000E-01 0.544529
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3 S 1.59600000E-01 1.000000
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4 S 4.69000000E-02 1.000000
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5 P 9.43900000E+00 0.038109
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5 P 2.00200000E+00 0.209480
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5 P 5.45600000E-01 0.508557
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6 P 1.51700000E-01 1.000000
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||||
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7 P 4.04100000E-02 1.000000
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||||
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8 D 5.50000000E-01 1.000000
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9 D 1.51000000E-01 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 1.30100000E+01 0.019685
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1 S 1.96200000E+00 0.137977
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1 S 4.44600000E-01 0.478148
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2 S 1.22000000E-01 1.000000
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||||
|
||||
3 S 2.97400000E-02 1.000000
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||||
|
||||
4 P 7.27000000E-01 1.000000
|
||||
|
||||
5 P 1.41000000E-01 1.000000
|
||||
|
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|
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Summary of "ao basis" -> "b1" (spherical)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
|
||||
C aug-cc-pvdz 9 23 4s3p2d
|
||||
H aug-cc-pvdz 5 9 3s2p
|
||||
|
||||
|
||||
|
||||
Caching 1-el integrals
|
||||
WARNING: movecs_in_org=atomic not equal to movecs_in=./b1.mos
|
||||
Time after variat. SCF: 0.4
|
||||
Time prior to 1st pass: 0.4
|
||||
|
||||
|
||||
Total DFT energy = -40.098721470454
|
||||
One electron energy = -79.817762448480
|
||||
Coulomb energy = 32.731732491192
|
||||
Exchange-Corr. energy = -6.460416727190
|
||||
Nuclear repulsion energy = 13.447725214025
|
||||
|
||||
Numeric. integr. density = 10.000005610713
|
||||
|
||||
Total iterative time = 0.3s
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||||
|
||||
|
||||
|
||||
Occupations of the irreducible representations
|
||||
----------------------------------------------
|
||||
|
||||
irrep alpha beta
|
||||
-------- -------- --------
|
||||
a1 2.0 2.0
|
||||
a2 0.0 0.0
|
||||
e 0.0 0.0
|
||||
t1 0.0 0.0
|
||||
t2 3.0 3.0
|
||||
|
||||
|
||||
Task times cpu: 0.4s wall: 0.4s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
|
||||
NWChem DFT Module
|
||||
-----------------
|
||||
|
||||
|
||||
test basis details keyword
|
||||
|
||||
|
||||
Basis "ao basis" -> "b2" (spherical)
|
||||
-----
|
||||
C (Carbon)
|
||||
----------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 6.66500000E+03 0.000692
|
||||
1 S 1.00000000E+03 0.005329
|
||||
1 S 2.28000000E+02 0.027077
|
||||
1 S 6.47100000E+01 0.101718
|
||||
1 S 2.10600000E+01 0.274740
|
||||
1 S 7.49500000E+00 0.448564
|
||||
1 S 2.79700000E+00 0.285074
|
||||
1 S 5.21500000E-01 0.015204
|
||||
|
||||
2 S 6.66500000E+03 -0.000146
|
||||
2 S 1.00000000E+03 -0.001154
|
||||
2 S 2.28000000E+02 -0.005725
|
||||
2 S 6.47100000E+01 -0.023312
|
||||
2 S 2.10600000E+01 -0.063955
|
||||
2 S 7.49500000E+00 -0.149981
|
||||
2 S 2.79700000E+00 -0.127262
|
||||
2 S 5.21500000E-01 0.544529
|
||||
|
||||
3 S 1.59600000E-01 1.000000
|
||||
|
||||
4 S 4.69000000E-02 1.000000
|
||||
|
||||
5 P 9.43900000E+00 0.038109
|
||||
5 P 2.00200000E+00 0.209480
|
||||
5 P 5.45600000E-01 0.508557
|
||||
|
||||
6 P 1.51700000E-01 1.000000
|
||||
|
||||
7 P 4.04100000E-02 1.000000
|
||||
|
||||
8 D 5.50000000E-01 1.000000
|
||||
|
||||
9 D 1.51000000E-01 1.000000
|
||||
|
||||
H (Hydrogen)
|
||||
------------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 1.30100000E+01 0.019685
|
||||
1 S 1.96200000E+00 0.137977
|
||||
1 S 4.44600000E-01 0.478148
|
||||
|
||||
2 S 1.22000000E-01 1.000000
|
||||
|
||||
3 S 2.97400000E-02 1.000000
|
||||
|
||||
4 P 7.27000000E-01 1.000000
|
||||
|
||||
5 P 1.41000000E-01 1.000000
|
||||
|
||||
|
||||
|
||||
Summary of "ao basis" -> "b2" (spherical)
|
||||
------------------------------------------------------------------------------
|
||||
Tag Description Shells Functions and Types
|
||||
---------------- ------------------------------ ------ ---------------------
|
||||
C aug-cc-pvdz 9 23 4s3p2d
|
||||
H aug-cc-pvdz 5 9 3s2p
|
||||
|
||||
|
||||
|
||||
Caching 1-el integrals
|
||||
WARNING: movecs_in_org=project not equal to movecs_in=./b2.mos
|
||||
Time after variat. SCF: 0.7
|
||||
Time prior to 1st pass: 0.7
|
||||
|
||||
|
||||
Total DFT energy = -40.098721474766
|
||||
One electron energy = -79.817417679667
|
||||
Coulomb energy = 32.731340846306
|
||||
Exchange-Corr. energy = -6.460369855430
|
||||
Nuclear repulsion energy = 13.447725214025
|
||||
|
||||
Numeric. integr. density = 10.000005610781
|
||||
|
||||
Total iterative time = 0.2s
|
||||
|
||||
|
||||
|
||||
Occupations of the irreducible representations
|
||||
----------------------------------------------
|
||||
|
||||
irrep alpha beta
|
||||
-------- -------- --------
|
||||
a1 2.0 2.0
|
||||
a2 0.0 0.0
|
||||
e 0.0 0.0
|
||||
t1 0.0 0.0
|
||||
t2 3.0 3.0
|
||||
|
||||
|
||||
Task times cpu: 0.3s wall: 0.3s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
|
||||
NWChem DFT Module
|
||||
-----------------
|
||||
|
||||
|
||||
test basis details keyword
|
||||
|
||||
|
||||
Basis "ao basis" -> "b3" (spherical)
|
||||
-----
|
||||
C (Carbon)
|
||||
----------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 6.66500000E+03 0.000692
|
||||
1 S 1.00000000E+03 0.005329
|
||||
1 S 2.28000000E+02 0.027077
|
||||
1 S 6.47100000E+01 0.101718
|
||||
1 S 2.10600000E+01 0.274740
|
||||
1 S 7.49500000E+00 0.448564
|
||||
1 S 2.79700000E+00 0.285074
|
||||
1 S 5.21500000E-01 0.015204
|
||||
|
||||
2 S 6.66500000E+03 -0.000146
|
||||
2 S 1.00000000E+03 -0.001154
|
||||
2 S 2.28000000E+02 -0.005725
|
||||
2 S 6.47100000E+01 -0.023312
|
||||
2 S 2.10600000E+01 -0.063955
|
||||
2 S 7.49500000E+00 -0.149981
|
||||
2 S 2.79700000E+00 -0.127262
|
||||
2 S 5.21500000E-01 0.544529
|
||||
|
||||
3 S 1.59600000E-01 1.000000
|
||||
|
||||
4 S 4.69000000E-02 1.000000
|
||||
|
||||
5 P 9.43900000E+00 0.038109
|
||||
5 P 2.00200000E+00 0.209480
|
||||
5 P 5.45600000E-01 0.508557
|
||||
|
||||
6 P 1.51700000E-01 1.000000
|
||||
|
||||
7 P 4.04100000E-02 1.000000
|
||||
|
||||
8 D 5.50000000E-01 1.000000
|
||||
|
||||
9 D 1.51000000E-01 1.000000
|
||||
|
||||
H (Hydrogen)
|
||||
------------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 1.30100000E+01 0.019685
|
||||
1 S 1.96200000E+00 0.137977
|
||||
1 S 4.44600000E-01 0.478148
|
||||
|
||||
2 S 1.22000000E-01 1.000000
|
||||
|
||||
3 S 2.97400000E-02 1.000000
|
||||
|
||||
4 P 7.27000000E-01 1.000000
|
||||
|
||||
5 P 1.41000000E-01 1.000000
|
||||
|
||||
|
||||
|
||||
Summary of "ao basis" -> "b3" (spherical)
|
||||
------------------------------------------------------------------------------
|
||||
Tag Description Shells Functions and Types
|
||||
---------------- ------------------------------ ------ ---------------------
|
||||
C aug-cc-pvdz 9 23 4s3p2d
|
||||
H aug-cc-pvdz 5 9 3s2p
|
||||
|
||||
|
||||
|
||||
Caching 1-el integrals
|
||||
WARNING: movecs_in_org=project not equal to movecs_in=./b3.mos
|
||||
Time after variat. SCF: 1.0
|
||||
Time prior to 1st pass: 1.0
|
||||
|
||||
|
||||
Total DFT energy = -40.098721474784
|
||||
One electron energy = -79.817393093582
|
||||
Coulomb energy = 32.731313156390
|
||||
Exchange-Corr. energy = -6.460366751616
|
||||
Nuclear repulsion energy = 13.447725214025
|
||||
|
||||
Numeric. integr. density = 10.000005610778
|
||||
|
||||
Total iterative time = 0.2s
|
||||
|
||||
|
||||
|
||||
Occupations of the irreducible representations
|
||||
----------------------------------------------
|
||||
|
||||
irrep alpha beta
|
||||
-------- -------- --------
|
||||
a1 2.0 2.0
|
||||
a2 0.0 0.0
|
||||
e 0.0 0.0
|
||||
t1 0.0 0.0
|
||||
t2 3.0 3.0
|
||||
|
||||
|
||||
Task times cpu: 0.3s wall: 0.3s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
|
||||
NWChem DFT Module
|
||||
-----------------
|
||||
|
||||
|
||||
test basis details keyword
|
||||
|
||||
|
||||
Basis "ao basis" -> "b4" (cartesian)
|
||||
-----
|
||||
C (Carbon)
|
||||
----------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 6.66500000E+03 0.000692
|
||||
1 S 1.00000000E+03 0.005329
|
||||
1 S 2.28000000E+02 0.027077
|
||||
1 S 6.47100000E+01 0.101718
|
||||
1 S 2.10600000E+01 0.274740
|
||||
1 S 7.49500000E+00 0.448564
|
||||
1 S 2.79700000E+00 0.285074
|
||||
1 S 5.21500000E-01 0.015204
|
||||
|
||||
2 S 6.66500000E+03 -0.000146
|
||||
2 S 1.00000000E+03 -0.001154
|
||||
2 S 2.28000000E+02 -0.005725
|
||||
2 S 6.47100000E+01 -0.023312
|
||||
2 S 2.10600000E+01 -0.063955
|
||||
2 S 7.49500000E+00 -0.149981
|
||||
2 S 2.79700000E+00 -0.127262
|
||||
2 S 5.21500000E-01 0.544529
|
||||
|
||||
3 S 1.59600000E-01 1.000000
|
||||
|
||||
4 S 4.69000000E-02 1.000000
|
||||
|
||||
5 P 9.43900000E+00 0.038109
|
||||
5 P 2.00200000E+00 0.209480
|
||||
5 P 5.45600000E-01 0.508557
|
||||
|
||||
6 P 1.51700000E-01 1.000000
|
||||
|
||||
7 P 4.04100000E-02 1.000000
|
||||
|
||||
8 D 5.50000000E-01 1.000000
|
||||
|
||||
9 D 1.51000000E-01 1.000000
|
||||
|
||||
H (Hydrogen)
|
||||
------------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 1.30100000E+01 0.019685
|
||||
1 S 1.96200000E+00 0.137977
|
||||
1 S 4.44600000E-01 0.478148
|
||||
|
||||
2 S 1.22000000E-01 1.000000
|
||||
|
||||
3 S 2.97400000E-02 1.000000
|
||||
|
||||
4 P 7.27000000E-01 1.000000
|
||||
|
||||
5 P 1.41000000E-01 1.000000
|
||||
|
||||
|
||||
|
||||
Summary of "ao basis" -> "b4" (cartesian)
|
||||
------------------------------------------------------------------------------
|
||||
Tag Description Shells Functions and Types
|
||||
---------------- ------------------------------ ------ ---------------------
|
||||
C aug-cc-pvdz 9 25 4s3p2d
|
||||
H aug-cc-pvdz 5 9 3s2p
|
||||
|
||||
|
||||
|
||||
Caching 1-el integrals
|
||||
WARNING: movecs_in_org=project not equal to movecs_in=./b4.mos
|
||||
Time after variat. SCF: 1.3
|
||||
Time prior to 1st pass: 1.3
|
||||
|
||||
|
||||
Total DFT energy = -40.100836427564
|
||||
One electron energy = -79.804187567806
|
||||
Coulomb energy = 32.702475992294
|
||||
Exchange-Corr. energy = -6.446850066076
|
||||
Nuclear repulsion energy = 13.447725214025
|
||||
|
||||
Numeric. integr. density = 10.000005618093
|
||||
|
||||
Total iterative time = 0.3s
|
||||
|
||||
|
||||
|
||||
Occupations of the irreducible representations
|
||||
----------------------------------------------
|
||||
|
||||
irrep alpha beta
|
||||
-------- -------- --------
|
||||
a1 2.0 2.0
|
||||
a2 0.0 0.0
|
||||
e 0.0 0.0
|
||||
t1 0.0 0.0
|
||||
t2 3.0 3.0
|
||||
|
||||
|
||||
Task times cpu: 0.4s wall: 0.4s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
Summary of allocated global arrays
|
||||
-----------------------------------
|
||||
No active global arrays
|
||||
|
||||
|
||||
MA_summarize_allocated_blocks: starting scan ...
|
||||
heap block 'gridpts', handle 74, address 0x7fedf6985698:
|
||||
type of elements: double precision
|
||||
number of elements: 33554432
|
||||
address of client space: 0x7fedf6985700
|
||||
index for client space: 17581915250195
|
||||
total number of bytes: 268435568
|
||||
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
|
||||
MA usage statistics:
|
||||
|
||||
allocation statistics:
|
||||
heap stack
|
||||
---- -----
|
||||
current number of blocks 1 0
|
||||
maximum number of blocks 25 55
|
||||
current total bytes 268435568 0
|
||||
maximum total bytes 273176464 22512552
|
||||
maximum total K-bytes 273177 22513
|
||||
maximum total M-bytes 274 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: 1.6s wall: 1.6s
|
||||
File diff suppressed because it is too large
Load diff
|
|
@ -0,0 +1,252 @@
|
|||
##
|
||||
## Real-time TDDFT QA
|
||||
## rt_tddft_cytosine_cam_cdfit
|
||||
##
|
||||
## This will test range-separated XC and charge density fitting by
|
||||
## propagating from a converged ground state in the absence of an
|
||||
## external field. Since we are at a variational minimum, the dipole
|
||||
## moment and energy should be time-independent and consistent with
|
||||
## the DFT SCF values.
|
||||
##
|
||||
## Suggested checks:
|
||||
## nw_rtparse -xdipole -px -c myrun.out cytosine.out
|
||||
## nw_rtparse -xdipole -py -c myrun.out cytosine.out
|
||||
## nw_rtparse -xdipole -pz -c myrun.out cytosine.out
|
||||
## nw_rtparse -xenergy -c myrun.out cytosine.out
|
||||
##
|
||||
|
||||
title "Cytosine CD fitting + CAM-B3LYP"
|
||||
|
||||
memory 1800 mb
|
||||
|
||||
start cytosine
|
||||
echo
|
||||
|
||||
geometry "system" units angstroms noautosym nocenter noautoz
|
||||
C -0.21392 1.48233 -2.56453
|
||||
C 1.70616 2.50220 -1.71935
|
||||
C 2.22400 1.26962 -1.26854
|
||||
C 1.47919 0.17758 -1.49356
|
||||
H -0.16957 -0.54127 -2.42952
|
||||
H 2.00878 4.39665 -1.75063
|
||||
H 3.23491 3.58949 -1.32727
|
||||
H 3.09143 1.21549 -0.77806
|
||||
H 1.72181 -0.74069 -1.17471
|
||||
N 0.28958 0.27064 -2.13203
|
||||
N 0.52437 2.60665 -2.33531
|
||||
N 2.40270 3.63507 -1.53819
|
||||
O -1.30179 1.51461 -3.16181
|
||||
end
|
||||
|
||||
set geometry "system"
|
||||
|
||||
|
||||
##
|
||||
## H, C, N, O: cc-pvdz
|
||||
##
|
||||
basis spherical
|
||||
H S
|
||||
13.0100000 0.0196850
|
||||
1.9620000 0.1379770
|
||||
0.4446000 0.4781480
|
||||
H S
|
||||
0.1220000 1.0000000
|
||||
H P
|
||||
0.7270000 1.0000000
|
||||
C S
|
||||
6665.0000000 0.0006920 -0.0001460
|
||||
1000.0000000 0.0053290 -0.0011540
|
||||
228.0000000 0.0270770 -0.0057250
|
||||
64.7100000 0.1017180 -0.0233120
|
||||
21.0600000 0.2747400 -0.0639550
|
||||
7.4950000 0.4485640 -0.1499810
|
||||
2.7970000 0.2850740 -0.1272620
|
||||
0.5215000 0.0152040 0.5445290
|
||||
C S
|
||||
0.1596000 1.0000000
|
||||
C P
|
||||
9.4390000 0.0381090
|
||||
2.0020000 0.2094800
|
||||
0.5456000 0.5085570
|
||||
C P
|
||||
0.1517000 1.0000000
|
||||
C D
|
||||
0.5500000 1.0000000
|
||||
N S
|
||||
9046.0000000 0.0007000 -0.0001530
|
||||
1357.0000000 0.0053890 -0.0012080
|
||||
309.3000000 0.0274060 -0.0059920
|
||||
87.7300000 0.1032070 -0.0245440
|
||||
28.5600000 0.2787230 -0.0674590
|
||||
10.2100000 0.4485400 -0.1580780
|
||||
3.8380000 0.2782380 -0.1218310
|
||||
0.7466000 0.0154400 0.5490030
|
||||
N S
|
||||
0.2248000 1.0000000
|
||||
N P
|
||||
13.5500000 0.0399190
|
||||
2.9170000 0.2171690
|
||||
0.7973000 0.5103190
|
||||
N P
|
||||
0.2185000 1.0000000
|
||||
N D
|
||||
0.8170000 1.0000000
|
||||
O S
|
||||
11720.0000000 0.0007100 -0.0001600
|
||||
1759.0000000 0.0054700 -0.0012630
|
||||
400.8000000 0.0278370 -0.0062670
|
||||
113.7000000 0.1048000 -0.0257160
|
||||
37.0300000 0.2830620 -0.0709240
|
||||
13.2700000 0.4487190 -0.1654110
|
||||
5.0250000 0.2709520 -0.1169550
|
||||
1.0130000 0.0154580 0.5573680
|
||||
O S
|
||||
0.3023000 1.0000000
|
||||
O P
|
||||
17.7000000 0.0430180
|
||||
3.8540000 0.2289130
|
||||
1.0460000 0.5087280
|
||||
O P
|
||||
0.2753000 1.0000000
|
||||
O D
|
||||
1.1850000 1.0000000
|
||||
end
|
||||
|
||||
|
||||
# ##
|
||||
# ## H, C, N, O: ahlrichs coulomb fitting
|
||||
# ##
|
||||
basis "cd basis"
|
||||
H S
|
||||
9.30813000E+00 0.03446618
|
||||
2.30671800E+00 0.12253380
|
||||
H S
|
||||
7.52012000E-01 1.0000000
|
||||
H S
|
||||
2.73978000E-01 1.0000000
|
||||
H P
|
||||
2.03270400E+00 1.0000000
|
||||
H P
|
||||
7.90252000E-01 1.0000000
|
||||
H D
|
||||
2.01954800E+00 1.0000000
|
||||
C S
|
||||
5.91553927E+02 0.31582020
|
||||
1.72117940E+02 0.87503863
|
||||
5.47992590E+01 2.30760524
|
||||
C S
|
||||
1.89590940E+01 1.0000000
|
||||
C S
|
||||
7.05993000E+00 1.0000000
|
||||
C S
|
||||
2.79484900E+00 1.0000000
|
||||
C S
|
||||
1.15863400E+00 1.0000000
|
||||
C S
|
||||
4.94324000E-01 1.0000000
|
||||
C S
|
||||
2.12969000E-01 1.0000000
|
||||
C P
|
||||
3.27847358E-01 1.0000000
|
||||
C P
|
||||
7.86833659E-01 1.0000000
|
||||
C P
|
||||
1.97101832E+00 1.0000000
|
||||
C D
|
||||
4.01330100E+00 1.0000000
|
||||
C D
|
||||
1.24750500E+00 1.0000000
|
||||
C D
|
||||
4.08148000E-01 1.0000000
|
||||
C F
|
||||
9.00000000E-01 1.0000000
|
||||
N S
|
||||
7.91076935E+02 0.41567506
|
||||
2.29450184E+02 1.14750694
|
||||
7.28869600E+01 3.01935767
|
||||
N S
|
||||
2.51815960E+01 1.0000000
|
||||
N S
|
||||
9.37169700E+00 1.0000000
|
||||
N S
|
||||
3.71065500E+00 1.0000000
|
||||
N S
|
||||
1.53946300E+00 1.0000000
|
||||
N S
|
||||
6.57553000E-01 1.0000000
|
||||
N S
|
||||
2.83654000E-01 1.0000000
|
||||
N P
|
||||
4.70739194E-01 1.0000000
|
||||
N P
|
||||
1.12977407E+00 1.0000000
|
||||
N P
|
||||
2.83008403E+00 1.0000000
|
||||
N D
|
||||
5.83298650E+00 1.0000000
|
||||
N D
|
||||
1.73268650E+00 1.0000000
|
||||
N D
|
||||
5.45242500E-01 1.0000000
|
||||
N F
|
||||
1.82648000E+00 1.0000000
|
||||
O S
|
||||
9.57843253E+02 0.56249624
|
||||
2.81967425E+02 1.49108985
|
||||
9.01998320E+01 3.86547733
|
||||
O S
|
||||
3.11382990E+01 1.0000000
|
||||
O S
|
||||
1.14937320E+01 1.0000000
|
||||
O S
|
||||
4.48404900E+00 1.0000000
|
||||
O S
|
||||
1.82350400E+00 1.0000000
|
||||
O S
|
||||
7.60903000E-01 1.0000000
|
||||
O S
|
||||
3.20292000E-01 1.0000000
|
||||
O P
|
||||
6.14708863E-01 1.0000000
|
||||
O P
|
||||
1.47530127E+00 1.0000000
|
||||
O P
|
||||
3.69562968E+00 1.0000000
|
||||
O D
|
||||
7.65267200E+00 1.0000000
|
||||
O D
|
||||
2.21786800E+00 1.0000000
|
||||
O D
|
||||
6.82337000E-01 1.0000000
|
||||
O F
|
||||
2.19178082E+00 1.0000000
|
||||
end
|
||||
|
||||
|
||||
##
|
||||
## CAM-B3LYP with tight convergence
|
||||
##
|
||||
## (no need for "direct" since coulomb part done with charge density fitting)
|
||||
##
|
||||
dft
|
||||
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
|
||||
cam 0.33 cam_alpha 0.19 cam_beta 0.46
|
||||
convergence density 1d-9
|
||||
tolerances tight acccoul 10
|
||||
end
|
||||
task dft energy
|
||||
|
||||
|
||||
##
|
||||
## No excitation, just propagate a few steps with full checking and profiling
|
||||
##
|
||||
rt_tddft
|
||||
tmax 1.0
|
||||
dt 0.2
|
||||
|
||||
nchecks *
|
||||
checklvl 3
|
||||
nrestarts 0
|
||||
prof
|
||||
end
|
||||
task dft rt_tddft
|
||||
2949
QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out
Normal file
2949
QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out
Normal file
File diff suppressed because it is too large
Load diff
115
QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw
Normal file
115
QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw
Normal file
|
|
@ -0,0 +1,115 @@
|
|||
##
|
||||
## Real-time TDDFT QA
|
||||
## rt_tddft_tcne_spinkick
|
||||
##
|
||||
## This tests open shell propagation and spin-dependent excitation
|
||||
## rules. Here we excite the alpha spin with a positive kick, and the
|
||||
## beta spin with a negative kick.
|
||||
##
|
||||
## Suggested checks:
|
||||
## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out
|
||||
## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out
|
||||
## nw_rtparse -xenergy -c myrun.out tcne.out
|
||||
## nw_rtparse -xS2 -c myrun.out tcne.out
|
||||
##
|
||||
|
||||
title "Tetracyanoethylene anion"
|
||||
|
||||
echo
|
||||
|
||||
start tcne
|
||||
echo
|
||||
|
||||
|
||||
##
|
||||
## optimized with cc-pvdz/B3LYP
|
||||
##
|
||||
geometry "system" units angstroms noautosym nocenter noautoz
|
||||
C -1.77576486 0.66496556 0.00004199
|
||||
N -2.94676621 0.71379797 0.00004388
|
||||
C -0.36046718 0.62491168 0.00003506
|
||||
C 0.36049301 -0.62492429 -0.00004895
|
||||
C 1.77579907 -0.66504145 -0.00006082
|
||||
N 2.94680364 -0.71382258 -0.00006592
|
||||
C -0.31262746 -1.87038951 -0.00011201
|
||||
N -0.85519492 -2.90926164 -0.00016331
|
||||
C 0.31276207 1.87031662 0.00010870
|
||||
N 0.85498782 2.90938919 0.00016857
|
||||
end
|
||||
|
||||
set geometry "system"
|
||||
|
||||
|
||||
##
|
||||
## C, N: 6-31G
|
||||
##
|
||||
basis
|
||||
C S
|
||||
3047.5249000 0.0018347
|
||||
457.3695100 0.0140373
|
||||
103.9486900 0.0688426
|
||||
29.2101550 0.2321844
|
||||
9.2866630 0.4679413
|
||||
3.1639270 0.3623120
|
||||
C SP
|
||||
7.8682724 -0.1193324 0.0689991
|
||||
1.8812885 -0.1608542 0.3164240
|
||||
0.5442493 1.1434564 0.7443083
|
||||
C SP
|
||||
0.1687144 1.0000000 1.0000000
|
||||
N S
|
||||
4173.5110000 0.0018348
|
||||
627.4579000 0.0139950
|
||||
142.9021000 0.0685870
|
||||
40.2343300 0.2322410
|
||||
12.8202100 0.4690700
|
||||
4.3904370 0.3604550
|
||||
N SP
|
||||
11.6263580 -0.1149610 0.0675800
|
||||
2.7162800 -0.1691180 0.3239070
|
||||
0.7722180 1.1458520 0.7408950
|
||||
N SP
|
||||
0.2120313 1.0000000 1.0000000
|
||||
end
|
||||
|
||||
charge -1
|
||||
|
||||
dft
|
||||
mult 2
|
||||
odft
|
||||
xc b3lyp
|
||||
end
|
||||
task dft energy
|
||||
|
||||
|
||||
##
|
||||
## Excite alpha and beta spins with different kick excitations. Also
|
||||
## do full checking.
|
||||
##
|
||||
rt_tddft
|
||||
tmax 5.0
|
||||
dt 0.2
|
||||
|
||||
nrestarts 0
|
||||
nchecks *
|
||||
checklvl 3
|
||||
|
||||
field "ka"
|
||||
type delta
|
||||
polarization z
|
||||
max 0.001
|
||||
spin alpha
|
||||
end
|
||||
|
||||
field "kb"
|
||||
type delta
|
||||
polarization z
|
||||
max -0.001
|
||||
spin beta
|
||||
end
|
||||
|
||||
excite "system" with "ka"
|
||||
excite "system" with "kb"
|
||||
end
|
||||
task dft rt_tddft
|
||||
|
||||
3321
QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out
Normal file
3321
QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out
Normal file
File diff suppressed because it is too large
Load diff
|
|
@ -1135,11 +1135,13 @@ c Now read the basis for this magical atom type in using
|
|||
c the given tag
|
||||
c
|
||||
10 if (.not. inp_a(field)) field=' '
|
||||
#ifdef IGNORE_HEH
|
||||
c
|
||||
c ignore spherical vs cartesian from bse for He/H
|
||||
c since they do assign spherical when the other elements are cartesian
|
||||
c
|
||||
if (.not.inp_compare(.false., 'h', string(1:1))) then
|
||||
#endif
|
||||
if(read_sphere) then
|
||||
if (inp_compare(.false., 'spherical', field)) then
|
||||
if (.not. bas_set_spherical(basis, .true.))
|
||||
|
|
@ -1147,7 +1149,9 @@ c
|
|||
& (' bas_set_spherical failed ',911, BASIS_ERR)
|
||||
endif
|
||||
endif
|
||||
#ifdef IGNORE_HEH
|
||||
endif
|
||||
#endif
|
||||
if (.not. inp_read()) call errquit
|
||||
$ ('bas_tag_lib: premature EOF', 0, INPUT_ERR)
|
||||
c
|
||||
|
|
|
|||
|
|
@ -113,6 +113,7 @@ fi
|
|||
# check if dft is among modules
|
||||
if [[ ! $(grep -i dft $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dft_input/') ]]; then
|
||||
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2+
|
||||
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs bas_details
|
||||
cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs adft_he2+
|
||||
if [[ ! $(grep -i prop $TRAVIS_BUILD_DIR/src/stubs.F| awk '/prop_input/') ]]; then
|
||||
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs prop_mep_gcube
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue