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edoapra 2023-03-25 00:06:16 -07:00
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2
QA/tests/carbon-frac-so/carbon-frac-so.nw
View file

@ -24,7 +24,7 @@ dft
end
relativistic
zora
zora on
end
task sodft energy

364
QA/tests/carbon-frac-so/carbon-frac-so.out
View file

@ -1,4 +1,4 @@
argument 1 = carbon-frac-so.nw
argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon-frac-so/carbon-frac-so.nw
@ -29,7 +29,7 @@ dft
end
relativistic
zora
zora on
end
task sodft energy
@ -43,15 +43,15 @@ task sodft energy
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
@ -76,20 +76,21 @@ task sodft energy
Job information
---------------
hostname = orion
program = ../../../bin/LINUX64/nwchem
date = Wed Apr 23 12:14:10 2014
hostname = WD86392
program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
date = Sat Mar 25 00:04:05 2023
compiled = Tue_Apr_22_14:35:59_2014
source = /home/niri/nwchem/nwchem-tddft-grad-merge
nwchem branch = Development
nwchem revision = 25498
ga revision = 10472
input = carbon-frac-so.nw
compiled = Sat_Mar_25_00:03:14_2023
source = /Users/edo/nwchem/nwchem-edoapra-master
nwchem branch = 7.2.0
nwchem revision = bca010ea
ga revision = 5.8.1
use scalapack = T
input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon-frac-so/carbon-frac-so.nw
prefix = carbon-frac-so.
data base = ./carbon-frac-so.db
status = startup
nproc = 4
nproc = 1
time left = -1s
@ -97,10 +98,10 @@ task sodft energy
Memory information
------------------
heap = 4194298 doubles = 32.0 Mbytes
stack = 4194303 doubles = 32.0 Mbytes
heap = 4194300 doubles = 32.0 Mbytes
stack = 4194305 doubles = 32.0 Mbytes
global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack)
total = 16777209 doubles = 128.0 Mbytes
total = 16777213 doubles = 128.0 Mbytes
verify = yes
hardfail = no
@ -156,9 +157,6 @@ task sodft energy
geometry
C 0.00000000 0.00000000 0.00000000
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-tddft-grad-merge/src/basis/libraries/>
Summary of "ao basis" -> "" (cartesian)
@ -210,8 +208,6 @@ task sodft energy
C 6-31G 5 9 3s2p
WARNING: CD fitting not compatible with spinorbit
WARNING: disabling CD fitting
Summary of "ao basis" -> "ao basis" (cartesian)
@ -234,13 +230,13 @@ task sodft energy
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
Maximum number of iterations: 50
This is a Direct SCF calculation.
AO basis - number of functions: 9
number of shells: 5
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
@ -267,23 +263,23 @@ task sodft energy
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Schwarz screening/accCoul: 1.00D-10
Performing spin-orbit DFT (SO-DFT) calculations
-----------------------------------------------
@ -307,7 +303,7 @@ task sodft energy
Grid_pts file = ./carbon-frac-so.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 3 Max. recs in file = 1976
Max. records in memory = 9 Max. recs in file = 1697378
Wrote atomic ZORA corrections to ./carbon-frac-so.zora_so
@ -327,189 +323,223 @@ task sodft energy
HOMO = -0.057689
LUMO = -0.057689
frac. electrons 5.80000000000000 vs 6
frac. electrons 5.7999999999999989 vs 6
tr(P*S): 0.5800000E+01
Time prior to 1st pass: 0.6
Time prior to 1st pass: 0.2
tr(P*S): 0.5800000E+01
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 4.16 4156442
Stack Space remaining (MW): 4.19 4193204
Heap Space remaining (MW): 4.08 4082724
Stack Space remaining (MW): 4.19 4193244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -37.6250568339 -3.76D+01 1.79D-02 2.48D-02 0.6
d= 0,ls=0.0,diis 1 -37.6250568656 -3.76D+01 1.79D-02 2.48D-02 0.2
1.79D-02 2.48D-02
tr(P*S): 0.5800000E+01
d= 0,ls=0.5,diis 2 -37.6421700430 -1.71D-02 4.24D-03 5.27D-03 0.7
d= 0,ls=0.5,diis 2 -37.6421700747 -1.71D-02 4.24D-03 5.27D-03 0.2
4.24D-03 5.27D-03
tr(P*S): 0.5800000E+01
d= 0,ls=0.5,diis 3 -37.6451921975 -3.02D-03 1.45D-03 6.24D-04 0.8
d= 0,ls=0.5,diis 3 -37.6451922292 -3.02D-03 1.45D-03 6.24D-04 0.2
1.45D-03 6.24D-04
tr(P*S): 0.5800000E+01
d= 0,ls=0.5,diis 4 -37.6456146342 -4.22D-04 4.74D-04 7.63D-05 0.8
d= 0,ls=0.5,diis 4 -37.6456146659 -4.22D-04 4.74D-04 7.63D-05 0.2
4.74D-04 7.63D-05
tr(P*S): 0.5800000E+01
d= 0,ls=0.5,diis 5 -37.6456749242 -6.03D-05 1.72D-04 1.05D-05 0.9
d= 0,ls=0.5,diis 5 -37.6456749242 -6.03D-05 1.72D-04 1.05D-05 0.2
1.72D-04 1.05D-05
tr(P*S): 0.5800000E+01
d= 0,ls=0.5,diis 6 -37.6456843334 -9.41D-06 6.51D-05 1.54D-06 0.9
d= 0,ls=0.5,diis 6 -37.6456843334 -9.41D-06 6.51D-05 1.54D-06 0.3
6.51D-05 1.54D-06
Singularity in Pulay matrix. Error and Fock matrices removed.
tr(P*S): 0.5800000E+01
d= 0,ls=0.5,diis 7 -37.6456858388 -1.51D-06 2.55D-05 2.33D-07 1.0
d= 0,ls=0.5,diis 7 -37.6456858388 -1.51D-06 2.55D-05 2.33D-07 0.3
2.55D-05 2.33D-07
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
tr(P*S): 0.5800000E+01
d= 0,ls=0.5,diis 8 -37.6456860838 -2.45D-07 1.02D-05 3.64D-08 1.0
d= 0,ls=0.5,diis 8 -37.6456860838 -2.45D-07 1.02D-05 3.64D-08 0.3
1.02D-05 3.64D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
tr(P*S): 0.5800000E+01
d= 0,ls=0.5,diis 9 -37.6456861241 -4.03D-08 4.10D-06 5.82D-09 1.1
d= 0,ls=0.5,diis 9 -37.6456861241 -4.03D-08 4.10D-06 5.82D-09 0.3
4.10D-06 5.82D-09
zoraso: enough mem for repl
Total DFT energy = -37.645686130828
One electron energy = -49.839700217438
Coulomb energy = 17.152774907349
Exchange-Corr. energy = -4.958760820740
Nuclear repulsion energy = 0.000000000000
Total SO-DFT energy = -37.645686130829
One electron energy = -49.839700217438
Coulomb energy = 17.152774907348
Exchange-Corr. energy = -4.958760820739
Nuclear repulsion energy = 0.000000000000
Scaling correction = 0.009027622823
Scaling correction = 0.009027622823
Numeric. integr. density = 5.799999590183
Numeric. integr. density = 5.799999590183
Total iterative time = 0.5s
Total iterative time = 0.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.049214D+01
MO Center= -2.9D-16, -3.0D-16, -2.9D-16, r^2= 2.5D-02
Vector 1 Occ=1.000000D+00 E=-1.049214D+01
MO Center= -1.6D-18, -2.0D-18, -1.8D-18, r^2= 2.8D-02
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
1 -0.943241 0.318301 1 C s
1 -0.995500 0.000000 1 C s 2 -0.027118 -0.000000 1 C s
Vector 2 Occ=1.000000D+00 E=-1.049214D+01
MO Center= -5.2D-38, 5.6D-37, 2.0D-37, r^2= 2.5D-33
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
10 0.995500 0.000405 1 C s 11 0.027118 0.000011 1 C s
Vector 3 Occ=1.000000D+00 E=-6.466583D-01
MO Center= -2.3D-20, -5.4D-21, -1.7D-20, r^2= 3.9D-08
MO Center= 3.1D-16, -4.4D-17, 4.6D-17, r^2= 8.0D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
15 -0.566236 0.000000 1 C s 11 -0.508125 0.000000 1 C s
10 0.232249 0.000000 1 C s
6 0.566236 0.000000 1 C s 2 0.508125 -0.000000 1 C s
1 -0.232249 -0.000000 1 C s
Vector 4 Occ=1.000000D+00 E=-6.466583D-01
MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 8.0D-02
MO Center= 6.6D-36, -1.9D-35, -3.6D-35, r^2= 6.0D-31
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
6 -0.178855 -0.537247 1 C s 2 -0.160500 -0.482111 1 C s
1 0.073360 0.220359 1 C s
15 0.566184 -0.007688 1 C s 11 0.508078 -0.006899 1 C s
10 -0.232228 0.003153 1 C s
Vector 5 Occ=3.000000D-01 E=-2.398775D-01
MO Center= 3.7D-14, 5.0D-27, 4.3D-17, r^2= 3.3D-01
MO Center= -1.2D-16, 5.7D-18, -1.3D-17, r^2= 3.3D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
4 0.000000 -0.368970 1 C py 3 0.368970 0.000000 1 C px
14 -0.368970 0.000000 1 C pz 8 0.000000 -0.281079 1 C py
7 0.281079 0.000000 1 C px 18 -0.281079 0.000000 1 C pz
3 -0.366227 0.018098 1 C px 4 0.018098 0.366227 1 C py
14 0.366227 -0.018098 1 C pz 7 -0.278990 0.013787 1 C px
8 0.013787 0.278990 1 C py 18 0.278990 -0.013787 1 C pz
12 -0.040960 0.003956 1 C px 13 -0.003956 -0.040960 1 C py
5 -0.040960 0.003956 1 C pz 16 -0.031203 0.003014 1 C px
Vector 6 Occ=3.000000D-01 E=-2.398775D-01
MO Center= -4.1D-17, 7.6D-27, 1.4D-15, r^2= 1.4D-02
MO Center= 1.0D-18, -8.8D-19, -8.6D-18, r^2= 1.8D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
13 0.361213 -0.075256 1 C py 12 -0.075256 -0.361213 1 C px
5 -0.075256 -0.361213 1 C pz 17 0.275170 -0.057330 1 C py
16 -0.057330 -0.275170 1 C px 9 -0.057330 -0.275170 1 C pz
12 0.265113 -0.253308 1 C px 13 0.253308 0.265113 1 C py
5 0.265113 -0.253308 1 C pz 16 0.201962 -0.192968 1 C px
17 0.192968 0.201962 1 C py 9 0.201962 -0.192968 1 C pz
14 0.031053 -0.027001 1 C pz 3 -0.031053 0.027001 1 C px
4 0.027001 0.031053 1 C py 18 0.023656 -0.020570 1 C pz
Vector 7 Occ=3.000000D-01 E=-2.396177D-01
MO Center= 9.4D-15, 4.1D-15, 2.0D-14, r^2= 1.3D-01
MO Center= -8.4D-17, 1.9D-17, 4.9D-17, r^2= 4.2D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
13 -0.031668 0.496895 1 C py 17 -0.024169 0.379226 1 C py
12 -0.290347 -0.084619 1 C px 16 -0.221591 -0.064580 1 C px
5 -0.206547 0.052951 1 C pz 9 -0.157635 0.040412 1 C pz
4 0.079557 -0.443348 1 C py 3 -0.351603 -0.013689 1 C px
8 0.060717 -0.338360 1 C py 7 -0.268341 -0.010447 1 C px
5 0.206790 -0.002893 1 C pz 9 0.157821 -0.002208 1 C pz
12 -0.146819 0.016069 1 C px 14 0.091745 0.065868 1 C pz
16 -0.112051 0.012264 1 C px 18 0.070019 0.050270 1 C pz
Vector 8 Occ=3.000000D-01 E=-2.396177D-01
MO Center= 1.4D-14, 2.9D-16, -3.0D-16, r^2= 1.3D-01
MO Center= -1.2D-16, -1.3D-17, -7.9D-17, r^2= 4.8D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
14 -0.520254 0.000000 1 C pz 18 -0.397054 0.000000 1 C pz
4 -0.004713 0.288255 1 C py 3 -0.231999 0.004713 1 C px
8 -0.003597 0.219994 1 C py 7 -0.177060 0.003597 1 C px
14 0.379838 0.042548 1 C pz 3 0.371334 0.002880 1 C px
18 0.289889 0.032472 1 C pz 7 0.283399 0.002198 1 C px
12 -0.242869 0.058210 1 C px 5 0.236950 0.001966 1 C pz
16 -0.185356 0.044425 1 C px 9 0.180839 0.001500 1 C pz
13 0.060176 0.005919 1 C py 17 0.045926 0.004517 1 C py
Vector 9 Occ=3.000000D-01 E=-2.396177D-01
MO Center= 5.5D-14, -6.4D-15, 3.5D-14, r^2= 4.7D-01
MO Center= -6.6D-18, -6.8D-18, -4.3D-18, r^2= 4.4D-02
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
3 0.365939 0.042505 1 C px 4 -0.042505 0.333843 1 C py
12 -0.288270 -0.045061 1 C px 7 0.279282 0.032440 1 C px
8 -0.032440 0.254787 1 C py 5 0.235748 -0.059084 1 C pz
16 -0.220006 -0.034390 1 C px 9 0.179922 -0.045092 1 C pz
13 -0.297207 -0.363166 1 C py 17 -0.226826 -0.277166 1 C py
12 0.307984 -0.158171 1 C px 16 0.235051 -0.120715 1 C px
14 0.135697 0.096573 1 C pz 5 0.055182 -0.139035 1 C pz
18 0.103563 0.073704 1 C pz 9 0.042114 -0.106111 1 C pz
4 0.087815 -0.050465 1 C py 3 0.085232 0.008759 1 C px
Vector 10 Occ=3.000000D-01 E=-2.396177D-01
MO Center= -1.7D-14, 5.8D-15, 2.7D-14, r^2= 5.8D-01
MO Center= -9.1D-19, 4.4D-18, 3.1D-18, r^2= 1.1D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
5 -0.407466 -0.035559 1 C pz 9 -0.310975 -0.027138 1 C pz
12 0.306022 0.039337 1 C px 3 0.250837 0.087930 1 C px
4 -0.087930 0.237605 1 C py 16 0.233554 0.030022 1 C px
7 0.191437 0.067108 1 C px 8 -0.067108 0.181338 1 C py
5 -0.123483 0.367871 1 C pz 9 -0.094241 0.280757 1 C pz
14 0.200252 -0.212577 1 C pz 12 0.196647 -0.170711 1 C px
4 -0.173542 -0.164210 1 C py 18 0.152831 -0.162237 1 C pz
13 0.197160 -0.073164 1 C py 16 0.150080 -0.130285 1 C px
8 -0.132446 -0.125324 1 C py 17 0.150471 -0.055839 1 C py
Vector 11 Occ=0.000000D+00 E= 9.795197D-01
MO Center= 5.0D-14, -6.1D-26, -3.5D-13, r^2= 5.9D-01
MO Center= -2.4D-18, -8.5D-19, -1.3D-16, r^2= 5.0D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
9 -0.613551 0.174754 1 C pz 17 -0.174754 -0.613551 1 C py
16 -0.613551 0.174754 1 C px 5 0.569702 -0.162265 1 C pz
13 0.162265 0.569702 1 C py 12 0.569702 -0.162265 1 C px
17 -0.293696 -0.572851 1 C py 16 -0.572851 0.293696 1 C px
9 -0.572851 0.293696 1 C pz 13 0.272706 0.531911 1 C py
12 0.531911 -0.272706 1 C px 5 0.531911 -0.272706 1 C pz
Vector 12 Occ=0.000000D+00 E= 9.795197D-01
MO Center= -5.1D-13, 1.0D-25, -6.6D-14, r^2= 6.3D-01
MO Center= -4.5D-15, 3.5D-15, 9.8D-18, r^2= 6.3D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
8 0.000000 -0.637953 1 C py 18 -0.637953 0.000000 1 C pz
7 0.637953 0.000000 1 C px 4 0.000000 0.592360 1 C py
14 0.592360 0.000000 1 C pz 3 -0.592360 0.000000 1 C px
8 -0.392716 -0.510087 1 C py 7 0.510087 -0.392716 1 C px
18 -0.510087 0.392716 1 C pz 4 0.364650 0.473633 1 C py
3 -0.473633 0.364650 1 C px 14 0.473633 -0.364650 1 C pz
Vector 13 Occ=0.000000D+00 E= 9.799505D-01
MO Center= -9.0D-14, -3.7D-14, -1.6D-13, r^2= 1.7D-01
MO Center= -2.9D-16, 1.3D-16, 2.7D-16, r^2= 6.5D-02
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
16 0.836243 -0.082601 1 C px 12 -0.776863 0.076735 1 C px
17 0.169668 -0.550342 1 C py 13 -0.157620 0.511263 1 C py
9 -0.285901 0.252269 1 C pz 5 0.265600 -0.234356 1 C pz
8 -0.066015 -0.160434 1 C py 7 -0.159654 0.066015 1 C px
4 0.061328 0.149042 1 C py 3 0.148317 -0.061328 1 C px
16 -0.806616 -0.002580 1 C px 12 0.749339 0.002397 1 C px
17 -0.187837 0.673653 1 C py 13 0.174499 -0.625818 1 C py
9 0.132963 -0.185257 1 C pz 5 -0.123521 0.172102 1 C pz
7 -0.144024 -0.095714 1 C px 3 0.133797 0.088918 1 C px
8 0.062678 -0.127206 1 C py 4 -0.058228 0.118173 1 C py
Vector 14 Occ=0.000000D+00 E= 9.799505D-01
MO Center= 7.2D-14, 3.0D-15, -1.3D-13, r^2= 5.6D-01
MO Center= -5.3D-15, 2.7D-15, 3.3D-16, r^2= 6.7D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
9 -0.533907 -0.475501 1 C pz 5 0.495995 0.441736 1 C pz
17 -0.492904 0.197551 1 C py 13 0.457904 -0.183523 1 C py
8 0.012155 0.469429 1 C py 4 -0.011292 -0.436096 1 C py
16 0.336356 -0.017403 1 C px 12 -0.312471 0.016167 1 C px
7 0.288082 -0.012155 1 C px 3 -0.267625 0.011292 1 C px
7 0.589610 0.522865 1 C px 3 -0.547743 -0.485737 1 C px
8 -0.300024 0.642604 1 C py 4 0.278719 -0.596974 1 C py
18 -0.052994 0.222841 1 C pz 14 0.049231 -0.207018 1 C pz
17 -0.112192 0.157916 1 C py 13 0.104226 -0.146702 1 C py
16 -0.121761 0.001841 1 C px 9 -0.036155 -0.114033 1 C pz
Vector 15 Occ=0.000000D+00 E= 9.799505D-01
MO Center= -2.6D-13, -5.1D-14, -2.1D-13, r^2= 3.0D-01
MO Center= -2.1D-15, 2.7D-15, -2.4D-15, r^2= 5.8D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
8 0.067171 0.756032 1 C py 4 -0.062401 -0.702347 1 C py
17 0.368809 -0.256182 1 C py 13 -0.342620 0.237991 1 C py
9 0.271730 0.309020 1 C pz 18 -0.408972 0.000000 1 C pz
5 -0.252435 -0.287077 1 C pz 14 0.379931 0.000000 1 C pz
7 0.347061 -0.067171 1 C px 3 -0.322416 0.062401 1 C px
9 0.354408 0.502198 1 C pz 18 0.366991 -0.478922 1 C pz
5 -0.329242 -0.466537 1 C pz 14 -0.340932 0.444915 1 C pz
8 -0.399653 -0.061253 1 C py 17 0.377564 -0.084650 1 C py
4 0.371274 0.056903 1 C py 13 -0.350754 0.078639 1 C py
7 0.305739 -0.079269 1 C px 16 -0.269757 -0.124634 1 C px
Vector 16 Occ=0.000000D+00 E= 9.799505D-01
MO Center= -7.0D-13, -3.4D-14, -1.7D-14, r^2= 9.0D-01
MO Center= -1.2D-15, 1.6D-15, 1.4D-15, r^2= 3.6D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
18 -0.792841 0.000000 1 C pz 7 -0.767716 0.037494 1 C px
14 0.736543 0.000000 1 C pz 3 0.713201 -0.034832 1 C px
18 0.447826 -0.458589 1 C pz 9 -0.277525 -0.554621 1 C pz
14 -0.416027 0.426026 1 C pz 5 0.257819 0.515238 1 C pz
17 -0.385396 0.062263 1 C py 8 -0.314053 -0.208746 1 C py
13 0.358030 -0.057842 1 C py 4 0.291752 0.193923 1 C py
7 0.239080 -0.144537 1 C px 16 0.215262 0.169225 1 C px
Vector 17 Occ=0.000000D+00 E= 1.031823D+00
MO Center= 1.3D-14, -1.1D-14, 4.3D-16, r^2= 1.8D+00
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
2 -1.650489 -0.000000 1 C s 6 1.618332 0.000000 1 C s
1 0.074673 0.000000 1 C s
Vector 18 Occ=0.000000D+00 E= 1.031823D+00
MO Center= 1.6D-33, -4.5D-33, -6.9D-32, r^2= 1.2D-28
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
11 1.181258 -1.152711 1 C s 15 -1.158244 1.130253 1 C s
10 -0.053444 0.052152 1 C s
alpha - beta orbital overlaps
@ -526,29 +556,12 @@ task sodft energy
<S2> = 0.7300 (Exact = 0.0000)
Task times cpu: 1.1s wall: 1.9s
NWChem Input Module
-------------------
Task times cpu: 0.3s wall: 0.3s
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1269 1269 3750 2450 787 0 0 256
number of processes/call 1.30e+00 1.37e+00 1.07e+00 0.00e+00 0.00e+00
bytes total: 1.36e+06 1.02e+06 5.26e+05 0.00e+00 0.00e+00 2.05e+03
bytes remote: 4.44e+05 3.42e+05 8.06e+03 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 57680 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -557,43 +570,70 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 19 58
maximum number of blocks 20 59
current total bytes 0 0
maximum total bytes 302888 22510360
maximum total K-bytes 303 22511
maximum total bytes 892768 22517096
maximum total K-bytes 893 22518
maximum total M-bytes 1 23
NWChem Input Module
-------------------
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 & CONTRIBUTORS
----------------------
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,
F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan , A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
D. M. A. S mith, 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. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski , T. Clark, D. Clerc,
H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
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. Wong, Z. Zhang.
A. T. Wong, Z. Zhang.
Total times cpu: 1.2s wall: 2.1s
Total times cpu: 0.3s wall: 0.3s

2
QA/tests/carbon_fon/carbon_fon.nw
View file

@ -44,7 +44,7 @@ fon partial 6 electrons 1.8 filled 4
end
relativistic
zora
zora on
end
task sodft energy

901
QA/tests/carbon_fon/carbon_fon.out
View file

File diff suppressed because it is too large Load diff