mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 06:25:21 -04:00
output updated after commit f6f1d55782
This commit is contained in:
edoapra
parent
598f0ef86c
commit
2272a644e1
2 changed files with 418 additions and 114 deletions
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@ -1,6 +1,5 @@
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HP-MPI licensed for ISV application.
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All connections between all procs tested: SUCCESS
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argument 1 = pyqa.nw
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argument 1 = /home/edo/park/nwchem.git/QA/tests/pyqa/pyqa.nw
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NWChem w/ OpenMP: maximum threads = 1
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@ -69,7 +68,7 @@ task python
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Northwest Computational Chemistry Package (NWChem) 6.0
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Northwest Computational Chemistry Package (NWChem) 6.8
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------------------------------------------------------
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@ -77,7 +76,7 @@ task python
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2010
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Copyright (c) 1994-2018
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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@ -102,29 +101,32 @@ task python
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Job information
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---------------
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hostname = cu0login2
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program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem
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date = Mon Nov 8 11:38:16 2010
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hostname = lagrange
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program = /home/edo/park/nwchem.git/bin/LINUX64/nwchem
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date = Tue Oct 9 14:04:36 2018
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compiled = Mon_Nov_01_15:59:31_2010
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source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
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nwchem branch = 6.0
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input = pyqa.nw
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prefix = testpy.
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data base = ./testpy.db
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status = startup
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nproc = 1
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time left = -1s
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compiled = Tue_Oct_09_14:00:27_2018
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source = /home/edo/park/nwchem.git
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nwchem branch = Development
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nwchem revision = nwchem_on_git-423-g68b3d96
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ga revision = 5.6.5
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use scalapack = F
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input = /home/edo/park/nwchem.git/QA/tests/pyqa/pyqa.nw
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prefix = testpy.
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data base = ./testpy.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 = 104857601 doubles = 800.0 Mbytes
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stack = 104857601 doubles = 800.0 Mbytes
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global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
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total = 419430402 doubles = 3200.0 Mbytes
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heap = 13107196 doubles = 100.0 Mbytes
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stack = 13107201 doubles = 100.0 Mbytes
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global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
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total = 52428797 doubles = 400.0 Mbytes
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verify = yes
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hardfail = no
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@ -142,6 +144,10 @@ task python
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-------------------
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warning:::::::::::::: from_nwchemrc
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NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
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but file does not exist !
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using compiled in library
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Basis "ao basis" -> "" (cartesian)
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-----
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h (Hydrogen)
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@ -226,17 +232,17 @@ LOGICAL = 1011
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Entry Type[nelem] Date
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--------------------------- ---------------------- ------------------------
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test_int2 int[1] Mon Nov 8 11:38:17 2010
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test_int2 int[1] Tue Oct 9 14:04:36 2018
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22
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basis:names char[9] Mon Nov 8 11:38:16 2010
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basis:names char[9] Tue Oct 9 14:04:36 2018
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ao basis
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:print char[5] Mon Nov 8 11:38:16 2010
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:print char[5] Tue Oct 9 14:04:36 2018
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none
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task:theory char[7] Mon Nov 8 11:38:16 2010
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task:theory char[7] Tue Oct 9 14:04:36 2018
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python
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test_dbl double[3] Mon Nov 8 11:38:17 2010
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test_dbl double[3] Tue Oct 9 14:04:36 2018
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2.29000000000000e+01 1.24000000000000e+01 2.39080000000000e+01
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basis:ao basis:tags info int[280] Mon Nov 8 11:38:16 2010
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basis:ao basis:tags info int[280] Tue Oct 9 14:04:36 2018
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2 3 3 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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@ -245,12 +251,12 @@ python
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test_int int[3] Mon Nov 8 11:38:17 2010
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test_int int[3] Tue Oct 9 14:04:36 2018
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22 10 3
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basis:ao basis:star nr tags int[1] Mon Nov 8 11:38:16 2010
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basis:ao basis:star nr tags int[1] Tue Oct 9 14:04:36 2018
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0
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basis:ao basis:contraction info int[80000] Mon Nov 8 11:38:16 2010
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0 2 1 1 3 0 1 0 0 1 1 5 6 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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basis:ao basis:contraction info int[90000] Tue Oct 9 14:04:36 2018
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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@ -2472,46 +2478,360 @@ python
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basis:ao basis:bs_nr_tags int[1] Mon Nov 8 11:38:16 2010
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
basis:ao basis:bs_nr_tags int[1] Tue Oct 9 14:04:36 2018
|
||||
1
|
||||
test_logic logical[6] Mon Nov 8 11:38:17 2010
|
||||
f f t f f f
|
||||
basis:ao basis:bs_stdname char[6] Mon Nov 8 11:38:16 2010
|
||||
test_logic logical[6] Tue Oct 9 14:04:36 2018
|
||||
f t f t f t
|
||||
basis:ao basis:bs_stdname char[6] Tue Oct 9 14:04:36 2018
|
||||
3-21g
|
||||
basis:ao basis:header int[7] Mon Nov 8 11:38:16 2010
|
||||
basis:ao basis:header int[7] Tue Oct 9 14:04:36 2018
|
||||
1 2 3 3 6 0 0
|
||||
test_logic2 logical[1] Mon Nov 8 11:38:17 2010
|
||||
test_logic2 logical[1] Tue Oct 9 14:04:36 2018
|
||||
f
|
||||
basisprint:ao basis logical[1] Mon Nov 8 11:38:16 2010
|
||||
basisprint:ao basis logical[1] Tue Oct 9 14:04:36 2018
|
||||
f
|
||||
basis:ao basis:number of exps and coeffs int[1] Mon Nov 8 11:38:16 2010
|
||||
basis:ao basis:number of exps and coeffs int[1] Tue Oct 9 14:04:36 2018
|
||||
6
|
||||
basis:ao basis:exps and coeffs double[6] Mon Nov 8 11:38:16 2010
|
||||
5.44717800000000e+00 8.24547000000000e-01 1.56285000000000e-01 9.04691000000000e-01
|
||||
basis:ao basis:exps and coeffs double[6] Tue Oct 9 14:04:36 2018
|
||||
5.44717800000000e+00 8.24547000000001e-01 1.56285000000000e-01 9.04691000000001e-01
|
||||
1.83192000000000e-01 1.00000000000000e+00
|
||||
test_str char[7] Mon Nov 8 11:38:17 2010
|
||||
test_str char[7] Tue Oct 9 14:04:36 2018
|
||||
hello
|
||||
|
||||
basis:nbasis int[1] Mon Nov 8 11:38:16 2010
|
||||
basis:nbasis int[1] Tue Oct 9 14:04:36 2018
|
||||
1
|
||||
file_prefix char[7] Mon Nov 8 11:38:16 2010
|
||||
file_prefix char[7] Tue Oct 9 14:04:36 2018
|
||||
testpy
|
||||
basis:ao basis:assoc ecp name char[4] Mon Nov 8 11:38:16 2010
|
||||
basis:ao basis:assoc ecp name char[4] Tue Oct 9 14:04:36 2018
|
||||
|
||||
|
||||
basis:ao basis:bs_tags char[2] Mon Nov 8 11:38:16 2010
|
||||
basis:ao basis:bs_tags char[2] Tue Oct 9 14:04:36 2018
|
||||
h
|
||||
rtdb:stored:state logical[3] Mon Nov 8 11:38:16 2010
|
||||
f f f
|
||||
rtdb:stored:state logical[3] Tue Oct 9 14:04:36 2018
|
||||
t f f
|
||||
|
||||
test_str = hello
|
||||
test_int = [22, 10, 3]
|
||||
test_int = [22L, 10L, 3L]
|
||||
test_in2 = 22
|
||||
test_dbl = [22.899999999999999, 12.4, 23.908000000000001]
|
||||
test_logic = [0, 1, 0, 1, 0, 1]
|
||||
test_dbl = [22.9, 12.4, 23.908]
|
||||
test_logic = [0L, 1L, 0L, 1L, 0L, 1L]
|
||||
test_logic2 = 0
|
||||
0.4 -0.922872125631
|
||||
0.4 -0.92287212563
|
||||
0.5 -1.0508013667
|
||||
0.6 -1.10472131353
|
||||
(-1.1229598354450401, [0.0, 0.0, -4.5014363341255859e-06, 0.0, 0.0, 4.5014363341255859e-06])
|
||||
(-1.1229598354437058, [0.0, 0.0, -4.501430628245373e-06, 0.0, 0.0, 4.501430628245373e-06])
|
||||
|
||||
|
||||
CITATION
|
||||
--------
|
||||
Please cite the following reference when publishing
|
||||
results obtained with NWChem:
|
||||
|
||||
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
|
||||
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
|
||||
E. Apra, T.L. Windus, W.A. de Jong
|
||||
"NWChem: a comprehensive and scalable open-source
|
||||
solution for large scale molecular simulations"
|
||||
Comput. Phys. Commun. 181, 1477 (2010)
|
||||
doi:10.1016/j.cpc.2010.04.018
|
||||
|
||||
AUTHORS
|
||||
-------
|
||||
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
|
||||
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
|
||||
J. Hammond, J. Autschbach, 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, V. Konjkov,
|
||||
D. Mejia-Rodriguez, 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, L. Jensen, 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: 0.1s wall: 0.3s
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
argument 1 = /Users/edo/git/nwchem/QA/tests/pyqa3/pyqa3.nw
|
||||
argument 1 = /home/edo/park/nwchem.git/QA/tests/pyqa3/pyqa3.nw
|
||||
NWChem w/ OpenMP: maximum threads = 1
|
||||
|
||||
|
||||
|
||||
|
|
@ -102,21 +103,21 @@ task python
|
|||
Job information
|
||||
---------------
|
||||
|
||||
hostname = we27962
|
||||
program = /Users/edo/git/nwchem/bin/MACX64/nwchem
|
||||
date = Tue Oct 9 11:44:02 2018
|
||||
hostname = lagrange
|
||||
program = /home/edo/park/nwchem.git/bin/LINUX64/nwchem
|
||||
date = Tue Oct 9 14:04:37 2018
|
||||
|
||||
compiled = Tue_Oct_09_11:42:07_2018
|
||||
source = /Users/edo/git/nwchem
|
||||
compiled = Tue_Oct_09_14:00:27_2018
|
||||
source = /home/edo/park/nwchem.git
|
||||
nwchem branch = Development
|
||||
nwchem revision = nwchem_on_git-591-g2e9b361e5
|
||||
nwchem revision = nwchem_on_git-423-g68b3d96
|
||||
ga revision = 5.6.5
|
||||
use scalapack = F
|
||||
input = /Users/edo/git/nwchem/QA/tests/pyqa3/pyqa3.nw
|
||||
input = /home/edo/park/nwchem.git/QA/tests/pyqa3/pyqa3.nw
|
||||
prefix = testpy3.
|
||||
data base = ./testpy3.db
|
||||
status = startup
|
||||
nproc = 2
|
||||
nproc = 1
|
||||
time left = -1s
|
||||
|
||||
|
||||
|
|
@ -145,6 +146,10 @@ task python
|
|||
-------------------
|
||||
|
||||
|
||||
warning:::::::::::::: from_nwchemrc
|
||||
NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
|
||||
but file does not exist !
|
||||
using compiled in library
|
||||
Basis "ao basis" -> "" (cartesian)
|
||||
-----
|
||||
h (Hydrogen)
|
||||
|
|
@ -217,22 +222,11 @@ INT = 1010
|
|||
DBL = 1013
|
||||
CHAR = 1000
|
||||
LOGICAL = 1011
|
||||
value check:
|
||||
INT = 1010
|
||||
DBL = 1013
|
||||
CHAR = 1000
|
||||
LOGICAL = 1011
|
||||
Done 1
|
||||
Done 1
|
||||
Done 2
|
||||
Done 2
|
||||
Done 3
|
||||
Done 3
|
||||
Done 4
|
||||
Done 4
|
||||
Done 5
|
||||
Done 5
|
||||
Done 6
|
||||
Done 6
|
||||
|
||||
Contents of RTDB ./testpy3.db
|
||||
|
|
@ -240,17 +234,17 @@ LOGICAL = 1011
|
|||
|
||||
Entry Type[nelem] Date
|
||||
--------------------------- ---------------------- ------------------------
|
||||
test_int2 int[1] Tue Oct 9 11:44:02 2018
|
||||
test_int2 int[1] Tue Oct 9 14:04:37 2018
|
||||
22
|
||||
basis:names char[9] Tue Oct 9 11:44:02 2018
|
||||
basis:names char[9] Tue Oct 9 14:04:37 2018
|
||||
ao basis
|
||||
:print char[5] Tue Oct 9 11:44:02 2018
|
||||
:print char[5] Tue Oct 9 14:04:37 2018
|
||||
none
|
||||
task:theory char[7] Tue Oct 9 11:44:02 2018
|
||||
task:theory char[7] Tue Oct 9 14:04:37 2018
|
||||
python
|
||||
test_dbl double[3] Tue Oct 9 11:44:02 2018
|
||||
test_dbl double[3] Tue Oct 9 14:04:37 2018
|
||||
2.29000000000000e+01 1.24000000000000e+01 2.39080000000000e+01
|
||||
basis:ao basis:tags info int[280] Tue Oct 9 11:44:02 2018
|
||||
basis:ao basis:tags info int[280] Tue Oct 9 14:04:37 2018
|
||||
2 3 3 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -259,11 +253,11 @@ python
|
|||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
test_int int[3] Tue Oct 9 11:44:02 2018
|
||||
test_int int[3] Tue Oct 9 14:04:37 2018
|
||||
22 10 3
|
||||
basis:ao basis:star nr tags int[1] Tue Oct 9 11:44:02 2018
|
||||
basis:ao basis:star nr tags int[1] Tue Oct 9 14:04:37 2018
|
||||
0
|
||||
basis:ao basis:contraction info int[90000] Tue Oct 9 11:44:02 2018
|
||||
basis:ao basis:contraction info int[90000] Tue Oct 9 14:04:37 2018
|
||||
0 2 1 1 3 0 1 0 0 0 1 1 5 6 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -2764,60 +2758,50 @@ python
|
|||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
basis:ao basis:bs_nr_tags int[1] Tue Oct 9 11:44:02 2018
|
||||
basis:ao basis:bs_nr_tags int[1] Tue Oct 9 14:04:37 2018
|
||||
1
|
||||
test_logic logical[6] Tue Oct 9 11:44:02 2018
|
||||
f f t f f f
|
||||
basis:ao basis:bs_stdname char[6] Tue Oct 9 11:44:02 2018
|
||||
test_logic logical[6] Tue Oct 9 14:04:37 2018
|
||||
f t f t f t
|
||||
basis:ao basis:bs_stdname char[6] Tue Oct 9 14:04:37 2018
|
||||
3-21g
|
||||
basis:ao basis:header int[7] Tue Oct 9 11:44:02 2018
|
||||
basis:ao basis:header int[7] Tue Oct 9 14:04:37 2018
|
||||
1 2 3 3 6 0 0
|
||||
test_logic2 logical[1] Tue Oct 9 11:44:02 2018
|
||||
test_logic2 logical[1] Tue Oct 9 14:04:37 2018
|
||||
f
|
||||
basisprint:ao basis logical[1] Tue Oct 9 11:44:02 2018
|
||||
basisprint:ao basis logical[1] Tue Oct 9 14:04:37 2018
|
||||
f
|
||||
opt:driver logical[1] Tue Oct 9 11:44:02 2018
|
||||
opt:driver logical[1] Tue Oct 9 14:04:37 2018
|
||||
t
|
||||
basis:ao basis:number of exps and coeffs int[1] Tue Oct 9 11:44:02 2018
|
||||
basis:ao basis:number of exps and coeffs int[1] Tue Oct 9 14:04:37 2018
|
||||
6
|
||||
basis:ao basis:exps and coeffs double[6] Tue Oct 9 11:44:02 2018
|
||||
basis:ao basis:exps and coeffs double[6] Tue Oct 9 14:04:37 2018
|
||||
5.44717800000000e+00 8.24547000000001e-01 1.56285000000000e-01 9.04691000000001e-01
|
||||
1.83192000000000e-01 1.00000000000000e+00
|
||||
test_str char[7] Tue Oct 9 11:44:02 2018
|
||||
test_str char[7] Tue Oct 9 14:04:37 2018
|
||||
hello
|
||||
|
||||
basis:nbasis int[1] Tue Oct 9 11:44:02 2018
|
||||
basis:nbasis int[1] Tue Oct 9 14:04:37 2018
|
||||
1
|
||||
file_prefix char[8] Tue Oct 9 11:44:02 2018
|
||||
file_prefix char[8] Tue Oct 9 14:04:37 2018
|
||||
testpy3
|
||||
basis:ao basis:assoc ecp name char[4] Tue Oct 9 11:44:02 2018
|
||||
basis:ao basis:assoc ecp name char[4] Tue Oct 9 14:04:37 2018
|
||||
|
||||
|
||||
basis:ao basis:bs_tags char[2] Tue Oct 9 11:44:02 2018
|
||||
basis:ao basis:bs_tags char[2] Tue Oct 9 14:04:37 2018
|
||||
h
|
||||
rtdb:stored:state logical[3] Tue Oct 9 11:44:02 2018
|
||||
rtdb:stored:state logical[3] Tue Oct 9 14:04:37 2018
|
||||
t f f
|
||||
|
||||
test_str = hello
|
||||
test_str = hello
|
||||
test_int = [22L, 10L, 3L]
|
||||
test_int = [22L, 10L, 3L]
|
||||
test_in2 = 22
|
||||
test_in2 = 22
|
||||
test_dbl = [22.9, 12.4, 23.908]
|
||||
test_dbl = [22.9, 12.4, 23.908]
|
||||
test_logic = [0L, 1L, 0L, 1L, 0L, 1L]
|
||||
test_logic = [0L, 1L, 0L, 1L, 0L, 1L]
|
||||
test_logic2 = 0
|
||||
test_logic2 = 0
|
||||
(0.4, -0.9228721256297536)
|
||||
(0.4, -0.9228721256297536)
|
||||
(0.5, -1.0508013666951082)
|
||||
(0.5, -1.0508013666951082)
|
||||
(0.6, -1.1047213135252014)
|
||||
(0.6, -1.1047213135252014)
|
||||
(-1.1229598354437327, [0.0, 0.0, -4.501460313277583e-06, 0.0, 0.0, 4.501460313277583e-06])
|
||||
(-1.1229598354437327, [0.0, 0.0, -4.501460313277583e-06, 0.0, 0.0, 4.501460313277583e-06])
|
||||
(0.4, -0.9228721256297527)
|
||||
(0.5, -1.0508013666951084)
|
||||
(0.6, -1.1047213135252019)
|
||||
(-1.1229598354437058, [0.0, 0.0, -4.501430628245373e-06, 0.0, 0.0, 4.501430628245373e-06])
|
||||
|
||||
|
||||
CITATION
|
||||
|
|
@ -2854,4 +2838,4 @@ test_logic2 = 0
|
|||
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: 0.8s wall: 0.8s
|
||||
Total times cpu: 0.1s wall: 0.2s
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue