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HvD: Revisiting the noloc issue. It turns out that this problem ran a bit

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deeper than originally thought. Before revision 19970 there was only one 
localization scheme (Boys localization). This was controlled by the variable
noloc. When localization is used it is a good idea to print the dipole moments
to check that the localization has not messed up the electron distribution. 
With revision 19970 the Pipek-Mezey localization was added and the localization
options were now controlled by nopmloc and noboysloc. However, the if-statement
controlling the printing of the dipole moments was missed out, and now depended
on an uninitialized noloc variable. This problem was not detected because
of the implicit typing used in the hnd_propty subroutine. The initial fix of
revision 20282 to initialize noloc to zero dealt with the initialization but
was not the right fix overall (although it was consistent with the default
initialization that many compilers use).

The fixes now incorporated are:
1. Introduced "implicit none".
2. Adjusted the if-statement on the dipole moment printing to now use the
   nopmloc and noboysloc variables, rather than the obsolete noloc variable.
3. In reading the settings from the runtime database the Boys localization 
   setting was incorrectly read into nobloc rather than noboysloc (again not
   detected originally because of the implicit typing). Now the data is read
   into noboysloc.
The baselines that had acquired the dipole moment output because of revision
20282 had been checked in before this issue was properly understood. So now
these changes are rolled back as well. Hopefully this is all that is needed on
this issue, at least the test cases pass again.
This commit is contained in:
Huub Van Dam 2011-05-17 06:20:18 +00:00
parent 434a43dd4a
commit c36714bb9f
7 changed files with 6107 additions and 6618 deletions
Download patch file Download diff file Expand all files Collapse all files

134
QA/tests/ch5n_nbo/ch5n_nbo.out
View file

@ -35,11 +35,6 @@ end
task scf property
# If NBO is installed
#nbo
#end
#task nbo
================================================================================
@ -81,15 +76,15 @@ task scf property
---------------
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../bin/LINUX64/nwchem
date = Sun May 15 00:27:58 2011
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:27:13 2010
compiled = Sun_May_15_00:19:36_2011
source = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = ch5n_nbo.nw
prefix = methylamine.
data base = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.db
status = startup
nproc = 4
time left = -1s
@ -110,8 +105,8 @@ task scf property
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -123,7 +118,7 @@ task scf property
Methylamine...rhf/3-21g//Pople-Gordon standard geometry
-------------------------------------------------------
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/basis/libraries/>
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
@ -324,7 +319,7 @@ task scf property
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs
use symmetry = F
symmetry adapt = F
@ -373,9 +368,9 @@ task scf property
#quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 9664
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
@ -398,7 +393,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Two-electron energy = 73.987179567659
Nuclear repulsion energy = 42.050164036937
Time for solution = 0.0s
Time for solution = 0.1s
Final eigenvalues
@ -429,35 +424,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.118262D+01
MO Center= 5.3D-02, 7.1D-01, -3.9D-17, r^2= 2.8D-02
MO Center= 5.3D-02, 7.1D-01, -3.0D-18, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987262 1 C s
Vector 3 Occ=2.000000D+00 E=-1.163995D+00
MO Center= -9.1D-02, -4.6D-01, -6.9D-16, r^2= 9.2D-01
MO Center= -9.1D-02, -4.6D-01, 2.0D-16, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.597567 2 N s 6 0.208631 1 C s
10 -0.198832 2 N s 11 0.176693 2 N s
Vector 4 Occ=2.000000D+00 E=-8.920205D-01
MO Center= -6.2D-04, 4.5D-01, 2.6D-15, r^2= 1.7D+00
MO Center= -6.2D-04, 4.5D-01, 2.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.573814 1 C s 15 -0.334534 2 N s
1 -0.180647 1 C s 2 0.174168 1 C s
Vector 5 Occ=2.000000D+00 E=-6.589713D-01
MO Center= -3.1D-02, -4.0D-01, -2.6D-15, r^2= 1.6D+00
MO Center= -3.1D-02, -4.0D-01, -1.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.323151 2 N pz 18 0.278358 2 N pz
5 0.203085 1 C pz 25 0.187028 6 H s
27 -0.187028 7 H s 9 0.172893 1 C pz
5 0.203085 1 C pz 27 -0.187028 7 H s
25 0.187028 6 H s 9 0.172893 1 C pz
Vector 6 Occ=2.000000D+00 E=-5.928089D-01
MO Center= -2.0D-01, 4.5D-01, -2.3D-15, r^2= 1.5D+00
MO Center= -2.0D-01, 4.5D-01, 1.7D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.312415 1 C px 7 0.242701 1 C px
@ -465,7 +460,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
12 0.192309 2 N px 16 0.189106 2 N px
Vector 7 Occ=2.000000D+00 E=-5.492397D-01
MO Center= 9.9D-02, 7.8D-02, 2.7D-15, r^2= 1.7D+00
MO Center= 9.9D-02, 7.8D-02, 1.3D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.318200 2 N py 13 0.316324 2 N py
@ -473,16 +468,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0
3 -0.165730 1 C px 7 -0.155348 1 C px
Vector 8 Occ=2.000000D+00 E=-5.170761D-01
MO Center= 1.7D-01, 3.8D-01, -1.1D-14, r^2= 2.0D+00
MO Center= 1.7D-01, 3.8D-01, -1.6D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.325108 1 C pz 9 0.275670 1 C pz
14 -0.205748 2 N pz 18 -0.205258 2 N pz
21 0.201916 4 H s 23 -0.201916 5 H s
23 -0.201916 5 H s 21 0.201916 4 H s
24 -0.194878 5 H s 22 0.194878 4 H s
Vector 9 Occ=2.000000D+00 E=-3.687332D-01
MO Center= 1.1D-01, -5.2D-01, -3.4D-15, r^2= 1.4D+00
MO Center= 1.1D-01, -5.2D-01, -2.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.543111 2 N px 12 0.412271 2 N px
@ -490,7 +485,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
17 -0.204476 2 N py
Vector 10 Occ=0.000000D+00 E= 2.663259D-01
MO Center= -3.6D-01, -2.3D-01, 9.0D-14, r^2= 3.7D+00
MO Center= -3.6D-01, -2.3D-01, 5.8D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.178751 2 N s 6 1.174257 1 C s
@ -500,35 +495,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0
16 -0.324419 2 N px
Vector 11 Occ=0.000000D+00 E= 3.293294D-01
MO Center= 5.1D-02, 4.3D-01, 5.9D-13, r^2= 4.3D+00
MO Center= 5.1D-02, 4.3D-01, 3.0D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.025202 1 C s 22 -1.042909 4 H s
24 -1.042909 5 H s 15 -1.039043 2 N s
20 -0.708399 3 H s 28 0.607271 7 H s
26 0.607271 6 H s 16 0.233517 2 N px
6 2.025202 1 C s 24 -1.042909 5 H s
22 -1.042909 4 H s 15 -1.039043 2 N s
20 -0.708399 3 H s 26 0.607271 6 H s
28 0.607271 7 H s 16 0.233517 2 N px
8 0.198996 1 C py 7 0.174492 1 C px
Vector 12 Occ=0.000000D+00 E= 3.359293D-01
MO Center= 2.6D-01, 3.7D-01, -3.7D-13, r^2= 3.9D+00
MO Center= 2.6D-01, 3.7D-01, -2.7D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.231542 5 H s 22 -1.231542 4 H s
9 1.165735 1 C pz 26 -0.711953 6 H s
28 0.711953 7 H s 18 0.408873 2 N pz
5 0.253926 1 C pz
22 1.231542 4 H s 24 -1.231542 5 H s
9 -1.165735 1 C pz 28 -0.711953 7 H s
26 0.711953 6 H s 18 -0.408873 2 N pz
5 -0.253926 1 C pz
Vector 13 Occ=0.000000D+00 E= 3.570776D-01
MO Center= -5.2D-01, 1.0D+00, -9.3D-14, r^2= 2.6D+00
MO Center= -5.2D-01, 1.0D+00, 3.9D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.779083 3 H s 7 1.442406 1 C px
24 -0.775480 5 H s 22 -0.775480 4 H s
22 -0.775480 4 H s 24 -0.775480 5 H s
3 0.308293 1 C px 16 -0.279779 2 N px
6 -0.266421 1 C s 15 0.245126 2 N s
Vector 14 Occ=0.000000D+00 E= 3.821130D-01
MO Center= -2.1D-01, -4.3D-01, -1.8D-13, r^2= 3.7D+00
MO Center= -2.1D-01, -4.3D-01, -1.1D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.058717 7 H s 26 -1.058717 6 H s
@ -537,35 +532,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0
14 0.261729 2 N pz
Vector 15 Occ=0.000000D+00 E= 4.500272D-01
MO Center= 2.0D-02, 2.6D-01, -1.2D-15, r^2= 2.5D+00
MO Center= 2.0D-02, 2.6D-01, 1.7D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.467766 1 C py 17 1.185692 2 N py
6 -0.952929 1 C s 15 0.655986 2 N s
28 0.513205 7 H s 26 0.513205 6 H s
26 0.513205 6 H s 28 0.513205 7 H s
13 0.304274 2 N py 16 0.263857 2 N px
4 0.207184 1 C py 20 -0.196480 3 H s
Vector 16 Occ=0.000000D+00 E= 9.475520D-01
MO Center= -4.5D-02, 4.9D-01, -2.5D-15, r^2= 2.1D+00
MO Center= -4.5D-02, 4.9D-01, 3.7D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.191358 1 C pz 5 -0.669222 1 C pz
21 -0.530543 4 H s 23 0.530543 5 H s
25 -0.316789 6 H s 27 0.316789 7 H s
27 0.316789 7 H s 25 -0.316789 6 H s
Vector 17 Occ=0.000000D+00 E= 9.778717D-01
MO Center= 1.4D-01, 6.4D-01, 2.4D-15, r^2= 1.9D+00
MO Center= 1.4D-01, 6.4D-01, 1.2D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.205749 1 C px 19 0.645240 3 H s
3 -0.616987 1 C px 8 -0.602107 1 C py
4 0.482270 1 C py 15 -0.290392 2 N s
23 -0.182480 5 H s 21 -0.182480 4 H s
21 -0.182480 4 H s 23 -0.182480 5 H s
25 0.174582 6 H s 27 0.174582 7 H s
Vector 18 Occ=0.000000D+00 E= 9.873206D-01
MO Center= 7.5D-02, 7.9D-01, 7.8D-16, r^2= 1.5D+00
MO Center= 7.5D-02, 7.9D-01, 3.6D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.113164 1 C py 4 -0.924767 1 C py
@ -574,7 +569,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
21 -0.309582 4 H s
Vector 19 Occ=0.000000D+00 E= 1.259216D+00
MO Center= 4.8D-02, 3.0D-02, 2.1D-13, r^2= 2.7D+00
MO Center= 4.8D-02, 3.0D-02, 3.4D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.512396 1 C pz 24 0.945070 5 H s
@ -629,7 +624,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Parallel integral file used 4 records with 0 large values
Task times cpu: 0.1s wall: 0.1s
Task times cpu: 0.1s wall: 0.2s
NWChem Input Module
@ -657,8 +652,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.movecs
input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs
use symmetry = F
symmetry adapt = F
@ -678,30 +673,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Total SCF energy = -94.679444926652
-------------
Dipole Moment
-------------
Center of charge (in au) is the expansion point
X = 0.0000000 Y = 0.0000000 Z = 0.0000000
Dipole moment 0.6818260640 A.U.
DMX -0.6392144971 DMXEFC 0.0000000000
DMY 0.2372585263 DMYEFC 0.0000000000
DMZ 0.0000000000 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 A.U.
Total dipole 0.6818260640 A.U.
Dipole moment 1.7330420893 Debye(s)
DMX -1.6247334708 DMXEFC 0.0000000000
DMY 0.6030555795 DMYEFC 0.0000000000
DMZ 0.0000000000 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 DEBYE(S)
Total dipole 1.7330420893 DEBYE(S)
1 a.u. = 2.541766 Debyes
Input for gennbo program written to file /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.gen.
Input for gennbo program written to file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.gen.
Task times cpu: 0.0s wall: 0.0s
Summary of allocated global arrays
@ -714,10 +686,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 207 207 1497 662 1037 2 0 74
number of processes/call 1.30e+00 1.25e+00 1.12e+00 2.00e+00 0.00e+00
bytes total: 1.42e+06 8.05e+05 2.43e+05 4.48e+02 0.00e+00 5.92e+02
bytes remote: 2.48e+05 9.03e+04 9.97e+04 2.24e+02 0.00e+00 0.00e+00
calls: 204 204 1310 572 1024 2 0 70
number of processes/call 1.23e+00 1.24e+00 1.10e+00 2.00e+00 0.00e+00
bytes total: 1.35e+06 4.37e+05 1.61e+05 4.48e+02 0.00e+00 5.60e+02
bytes remote: 2.06e+05 8.66e+04 6.82e+04 2.24e+02 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 52712 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks

205
QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out
View file

@ -81,15 +81,15 @@ task dft property
---------------
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../bin/LINUX64/nwchem
date = Sun May 15 00:28:04 2011
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Wed Oct 27 17:38:17 2010
compiled = Sun_May_15_00:19:36_2011
source = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13
compiled = Wed_Oct_27_14:31:53_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = cosmo_h2o_dft.nw
prefix = cosmo_h2o_dft.
data base = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo_h2o_dft.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo_h2o_dft.db
status = startup
nproc = 4
time left = -1s
@ -110,8 +110,8 @@ task dft property
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -189,7 +189,7 @@ task dft property
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/basis/libraries/>
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
xc_inp: hfexch multiplicative factor not found.
NWChem Property Module
@ -329,7 +329,7 @@ task dft property
d= 0,ls=0.0,diis 5 -75.9849470684 -5.04D-06 6.65D-05 4.82D-07 0.1
d= 0,ls=0.0,diis 6 -75.9849472001 -1.32D-07 6.19D-06 4.10D-09 0.1
d= 0,ls=0.0,diis 7 -75.9849472013 -1.20D-09 2.02D-06 1.87D-10 0.1
printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 16.38 16382829
@ -338,36 +338,38 @@ task dft property
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -75.9996034636 -1.47D-02 5.82D-03 4.18D-03 0.2
printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 2 -76.0007159754 -1.11D-03 2.38D-03 8.53D-04 0.2
printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 3 -76.0008903798 -1.74D-04 1.12D-03 1.49D-04 0.3
printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 4 -76.0009236542 -3.33D-05 2.80D-04 4.60D-06 0.3
printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 5 -76.0009250833 -1.43D-06 3.56D-05 1.05D-07 0.4
printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 6 -76.0009251457 -6.23D-08 5.73D-06 2.84D-09 0.5
d= 0,ls=0.0,diis 1 -75.9996035190 -1.47D-02 5.82D-03 4.18D-03 0.2
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 2 -76.0007158761 -1.11D-03 2.38D-03 8.53D-04 0.2
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 3 -76.0008903215 -1.74D-04 1.12D-03 1.49D-04 0.3
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 4 -76.0009236389 -3.33D-05 2.80D-04 4.60D-06 0.3
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 5 -76.0009250243 -1.39D-06 3.55D-05 1.05D-07 0.4
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 6 -76.0009251865 -1.62D-07 5.77D-06 2.84D-09 0.5
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
d= 0,ls=0.0,diis 7 -76.0009252304 -4.39D-08 6.25D-07 5.52D-11 0.5
Total DFT energy = -76.000925145685
One electron energy = -123.138916846039
Coulomb energy = 46.860473592411
Exchange-Corr. energy = -8.958817633403
Total DFT energy = -76.000925230401
One electron energy = -123.138964286811
Coulomb energy = 46.860524567466
Exchange-Corr. energy = -8.958823518883
Nuclear repulsion energy = 9.162801653904
Numeric. integr. density = 0.000000000000
Total iterative time = 0.4s
Total iterative time = 0.5s
COSMO solvation results
-----------------------
gas phase energy = -75.9849472013
sol phase energy = -76.0009251457
(electrostatic) solvation energy = 0.0159779444 ( 10.03 kcal/mol)
sol phase energy = -76.0009252304
(electrostatic) solvation energy = 0.0159780291 ( 10.03 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
@ -376,81 +378,81 @@ task dft property
MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -0.995763 2 O s
3 0.995763 2 O s
Vector 2 Occ=2.000000D+00 E=-1.342225D+00
Vector 2 Occ=2.000000D+00 E=-1.342223D+00
MO Center= -4.3D-01, -1.5D+00, 2.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.493177 2 O s 4 0.471249 2 O s
3 -0.214706 2 O s
8 -0.493178 2 O s 4 -0.471248 2 O s
3 0.214706 2 O s
Vector 3 Occ=2.000000D+00 E=-7.215319D-01
Vector 3 Occ=2.000000D+00 E=-7.215301D-01
MO Center= -4.2D-01, -1.5D+00, 2.6D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.361286 2 O pz 5 -0.324378 2 O px
1 -0.255738 1 H s 12 0.254000 3 H s
11 0.202668 2 O pz 9 -0.181726 2 O px
6 0.151937 2 O py
7 -0.361285 2 O pz 5 0.324377 2 O px
1 0.255738 1 H s 12 -0.254001 3 H s
11 -0.202668 2 O pz 9 0.181726 2 O px
6 -0.151937 2 O py
Vector 4 Occ=2.000000D+00 E=-5.515981D-01
Vector 4 Occ=2.000000D+00 E=-5.515979D-01
MO Center= -5.9D-01, -1.7D+00, 2.6D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.444081 2 O py 10 -0.344212 2 O py
5 -0.333786 2 O px 9 -0.258395 2 O px
8 0.254879 2 O s
6 0.444081 2 O py 10 0.344212 2 O py
5 0.333786 2 O px 9 0.258396 2 O px
8 -0.254878 2 O s
Vector 5 Occ=2.000000D+00 E=-5.006953D-01
Vector 5 Occ=2.000000D+00 E=-5.006947D-01
MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.428490 2 O pz 11 -0.349712 2 O pz
6 0.344945 2 O py 5 -0.315648 2 O px
10 0.281853 2 O py 9 -0.257958 2 O px
7 0.428490 2 O pz 11 0.349711 2 O pz
6 -0.344946 2 O py 5 0.315648 2 O px
10 -0.281852 2 O py 9 0.257957 2 O px
Vector 6 Occ=0.000000D+00 E= 2.275581D-01
Vector 6 Occ=0.000000D+00 E= 2.275588D-01
MO Center= -1.5D-01, -1.1D+00, 2.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.189065 2 O s 13 -1.002014 3 H s
2 -0.989841 1 H s 10 0.341231 2 O py
9 0.253034 2 O px 6 0.152562 2 O py
8 1.189066 2 O s 13 -1.002016 3 H s
2 -0.989840 1 H s 10 0.341230 2 O py
9 0.253033 2 O px 6 0.152561 2 O py
Vector 7 Occ=0.000000D+00 E= 3.266697D-01
Vector 7 Occ=0.000000D+00 E= 3.266710D-01
MO Center= -1.2D-01, -1.1D+00, 2.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.373193 1 H s 13 1.350744 3 H s
11 -0.594149 2 O pz 9 0.532368 2 O px
10 -0.250448 2 O py 7 -0.235475 2 O pz
5 0.210491 2 O px
2 1.373195 1 H s 13 -1.350744 3 H s
11 0.594150 2 O pz 9 -0.532369 2 O px
10 0.250448 2 O py 7 0.235474 2 O pz
5 -0.210491 2 O px
Vector 8 Occ=0.000000D+00 E= 1.121704D+00
Vector 8 Occ=0.000000D+00 E= 1.121705D+00
MO Center= -5.1D-01, -1.5D+00, 2.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.093192 3 H s 1 -0.913557 1 H s
11 -0.604861 2 O pz 9 0.540133 2 O px
13 -0.460684 3 H s 2 0.349531 1 H s
10 -0.264266 2 O py
12 1.093192 3 H s 1 -0.913556 1 H s
11 -0.604863 2 O pz 9 0.540135 2 O px
13 -0.460682 3 H s 2 0.349528 1 H s
10 -0.264267 2 O py
Vector 9 Occ=0.000000D+00 E= 1.149907D+00
Vector 9 Occ=0.000000D+00 E= 1.149908D+00
MO Center= -1.2D-01, -1.2D+00, 2.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 -1.089723 1 H s 12 -0.899322 3 H s
1 -1.089724 1 H s 12 -0.899322 3 H s
2 0.526622 1 H s 13 0.480270 3 H s
4 0.278284 2 O s 9 0.248557 2 O px
10 0.207399 2 O py 6 0.195330 2 O py
4 0.278284 2 O s 9 0.248559 2 O px
10 0.207399 2 O py 6 0.195329 2 O py
Vector 10 Occ=0.000000D+00 E= 1.160500D+00
MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.699072 2 O pz 7 -0.651438 2 O pz
10 -0.564116 2 O py 6 0.527486 2 O py
10 -0.564116 2 O py 6 0.527485 2 O py
9 0.510707 2 O px 5 -0.480817 2 O px
Vector 11 Occ=0.000000D+00 E= 1.187773D+00
@ -462,24 +464,24 @@ task dft property
4 0.263033 2 O s 11 0.228427 2 O pz
7 -0.183549 2 O pz 2 -0.150032 1 H s
Vector 12 Occ=0.000000D+00 E= 1.387428D+00
Vector 12 Occ=0.000000D+00 E= 1.387430D+00
MO Center= -5.0D-01, -1.6D+00, 2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 -1.140529 2 O pz 9 1.012841 2 O px
2 -0.927590 1 H s 13 0.913452 3 H s
7 0.739473 2 O pz 5 -0.659680 2 O px
10 -0.487624 2 O py 6 0.313144 2 O py
11 1.140527 2 O pz 9 -1.012839 2 O px
2 0.927590 1 H s 13 -0.913452 3 H s
7 -0.739474 2 O pz 5 0.659681 2 O px
10 0.487624 2 O py 6 -0.313144 2 O py
Vector 13 Occ=0.000000D+00 E= 1.674097D+00
Vector 13 Occ=0.000000D+00 E= 1.674098D+00
MO Center= -3.5D-01, -1.4D+00, 2.7D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -2.719811 2 O s 4 1.701293 2 O s
2 0.663627 1 H s 13 0.648362 3 H s
10 -0.559330 2 O py 9 -0.425493 2 O px
12 0.331596 3 H s 1 0.327399 1 H s
6 0.157165 2 O py
8 2.719810 2 O s 4 -1.701293 2 O s
2 -0.663627 1 H s 13 -0.648362 3 H s
10 0.559330 2 O py 9 0.425494 2 O px
12 -0.331596 3 H s 1 -0.327399 1 H s
6 -0.157165 2 O py
center of mass
@ -499,41 +501,18 @@ task dft property
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.627548 4.704552 4.704552 -8.781557
1 0 1 0 0.834528 15.159961 15.159961 -29.485395
1 1 0 0 0.627549 4.704553 4.704553 -8.781557
1 0 1 0 0.834529 15.159962 15.159962 -29.485395
1 0 0 1 0.210306 -24.675769 -24.675769 49.561844
2 2 0 0 -5.147429 -7.624894 -7.624894 10.102359
2 1 1 0 -2.798451 -14.258444 -14.258444 25.718437
2 1 0 1 1.766579 23.595809 23.595809 -45.425038
2 0 2 0 -9.633861 -48.976564 -48.976564 88.319266
2 0 1 1 4.214865 74.554307 74.554307 -144.893749
2 2 0 0 -5.147432 -7.624895 -7.624895 10.102359
2 1 1 0 -2.798455 -14.258446 -14.258446 25.718437
2 1 0 1 1.766586 23.595812 23.595812 -45.425038
2 0 2 0 -9.633867 -48.976567 -48.976567 88.319266
2 0 1 1 4.214868 74.554308 74.554308 -144.893749
2 0 0 2 -1.880236 -124.959977 -124.959977 248.039717
-------------
Dipole Moment
-------------
Center of charge (in au) is the expansion point
X = -0.8781557 Y = -2.9485395 Z = 4.9561844
Dipole moment 1.0651206163 A.U.
DMX 0.6275481838 DMXEFC 0.0000000000
DMY 0.8345277509 DMYEFC 0.0000000000
DMZ 0.2103060562 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 A.U.
Total dipole 1.0651206163 A.U.
Dipole moment 2.7072870277 Debye(s)
DMX 1.5950804361 DMXEFC 0.0000000000
DMY 2.1211739963 DMYEFC 0.0000000000
DMZ 0.5345487161 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 DEBYE(S)
Total dipole 2.7072870277 DEBYE(S)
1 a.u. = 2.541766 Debyes
--------------
Electric field
--------------
@ -543,11 +522,11 @@ task dft property
Atom X Y Z Electric field (a.u.)
X Y Z Field
------------------------------------------------------------------------------------------------
1 H 0.54802 -2.79302 4.03079 0.086277 0.012081 -0.053747 0.102364
2 O -0.99400 -3.10293 4.91707 -0.131653 -0.172522 -0.042182 0.221078
3 H -1.37761 -1.86894 6.19452 -0.024970 0.061360 0.068126 0.095024
1 H 0.54802 -2.79302 4.03079 0.086278 0.012081 -0.053747 0.102365
2 O -0.99400 -3.10293 4.91707 -0.131653 -0.172521 -0.042182 0.221077
3 H -1.37761 -1.86894 6.19452 -0.024970 0.061360 0.068126 0.095025
Task times cpu: 0.4s wall: 0.5s
Task times cpu: 0.5s wall: 0.6s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -558,10 +537,10 @@ task dft property
------------------------------
create destroy get put acc scatter gather read&inc
calls: 215 215 1139 299 682 0 0 122
number of processes/call 1.86e+00 1.30e+00 1.56e+00 0.00e+00 0.00e+00
bytes total: 5.32e+05 1.65e+05 2.78e+05 0.00e+00 0.00e+00 9.76e+02
bytes remote: 1.31e+05 1.65e+04 8.48e+04 0.00e+00 0.00e+00 0.00e+00
calls: 224 224 1373 297 584 0 0 126
number of processes/call 1.32e+00 1.27e+00 1.04e+00 0.00e+00 0.00e+00
bytes total: 5.07e+05 1.74e+05 1.09e+05 0.00e+00 0.00e+00 1.01e+03
bytes remote: 8.70e+04 1.71e+04 2.89e+04 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 39368 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@ -614,4 +593,4 @@ MA usage statistics:
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 0.5s wall: 0.5s
Total times cpu: 0.5s wall: 0.6s

2963
QA/tests/ethane_qmmm/ethane_qmmm.out
View file

File diff suppressed because it is too large Load diff

4864
QA/tests/lys_qmmm/lys_qmmm.out
View file

File diff suppressed because it is too large Load diff

206
QA/tests/prop_uhf_h2o/prop_uhf_h2o.out
View file

@ -76,15 +76,15 @@ task dft property
---------------
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../bin/LINUX64/nwchem
date = Sun May 15 00:29:11 2011
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:28:31 2010
compiled = Sun_May_15_00:19:36_2011
source = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = prop_uhf_h2o.nw
prefix = prop_hf_h2o.
data base = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.db
status = startup
nproc = 4
time left = -1s
@ -105,8 +105,8 @@ task dft property
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -185,7 +185,7 @@ task dft property
h 0.97431500 0.00000000 -0.49494670
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/basis/libraries/>
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
NWChem Property Module
----------------------
@ -209,7 +209,7 @@ task dft property
charge = 0.00
wavefunction = UHF
input vectors = atomic
output vectors = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.movecs
use symmetry = F
symmetry adapt = F
@ -257,9 +257,9 @@ task dft property
#quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 9664
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
@ -268,7 +268,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -74.8588540099 5.14D-01 3.02D-01 0.0
1 -74.8588540099 5.14D-01 3.02D-01 0.1
2 -74.9121605601 1.06D-01 5.73D-02 0.1
3 -74.9140697123 1.31D-03 7.30D-04 0.1
4 -74.9140706449 7.03D-06 3.64D-06 0.1
@ -317,88 +317,88 @@ File balance: exchanges= 0 moved= 0 time= 0.0
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.186011D+00
MO Center= -5.4D-16, 5.5D-18, -5.7D-02, r^2= 5.6D-01
MO Center= -1.4D-15, 1.3D-17, -5.7D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.892953 1 O s 1 -0.240442 1 O s
Vector 3 Occ=1.000000D+00 E=-5.539740D-01
MO Center= 5.1D-15, -9.0D-31, -2.1D-01, r^2= 1.0D+00
MO Center= 8.7D-15, 2.7D-31, -2.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.584127 1 O px 7 0.451450 3 H s
6 -0.451450 2 H s
Vector 4 Occ=1.000000D+00 E=-3.948627D-01
MO Center= -4.9D-15, -8.7D-16, 4.3D-02, r^2= 7.4D-01
MO Center= -7.4D-15, 3.2D-17, 4.3D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.791067 1 O pz 2 0.436428 1 O s
6 -0.320234 2 H s 7 -0.320234 3 H s
Vector 5 Occ=1.000000D+00 E=-3.725552D-01
MO Center= 2.2D-30, 8.2D-16, 6.2D-02, r^2= 4.2D-01
MO Center= 5.4D-32, -5.2D-17, 6.2D-02, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.000000 1 O py
Vector 6 Occ=0.000000D+00 E= 4.209272D-01
MO Center= 2.1D-15, 2.5D-17, -4.0D-01, r^2= 1.3D+00
MO Center= -6.1D-15, 8.2D-18, -4.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.713198 3 H s 6 0.713198 2 H s
6 0.713198 2 H s 7 0.713198 3 H s
2 -0.669384 1 O s 5 0.661755 1 O pz
Vector 7 Occ=0.000000D+00 E= 6.126008D-01
MO Center= -2.2D-15, 3.1D-33, -2.4D-01, r^2= 1.2D+00
MO Center= 6.1D-15, -6.6D-32, -2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.945893 1 O px 6 0.711468 2 H s
7 -0.711468 3 H s
3 0.945893 1 O px 7 -0.711468 3 H s
6 0.711468 2 H s
UHF Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.186011D+00
MO Center= -5.4D-16, 5.5D-18, -5.7D-02, r^2= 5.6D-01
MO Center= -1.4D-15, 1.3D-17, -5.7D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.892953 1 O s 1 -0.240442 1 O s
Vector 3 Occ=1.000000D+00 E=-5.539740D-01
MO Center= 5.1D-15, -9.0D-31, -2.1D-01, r^2= 1.0D+00
MO Center= 8.7D-15, 2.7D-31, -2.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.584127 1 O px 7 0.451450 3 H s
6 -0.451450 2 H s
Vector 4 Occ=1.000000D+00 E=-3.948627D-01
MO Center= -4.9D-15, -8.7D-16, 4.3D-02, r^2= 7.4D-01
MO Center= -7.4D-15, 3.2D-17, 4.3D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.791067 1 O pz 2 0.436428 1 O s
6 -0.320234 2 H s 7 -0.320234 3 H s
Vector 5 Occ=1.000000D+00 E=-3.725552D-01
MO Center= 2.2D-30, 8.2D-16, 6.2D-02, r^2= 4.2D-01
MO Center= 5.4D-32, -5.2D-17, 6.2D-02, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.000000 1 O py
Vector 6 Occ=0.000000D+00 E= 4.209272D-01
MO Center= 2.1D-15, 2.5D-17, -4.0D-01, r^2= 1.3D+00
MO Center= -6.1D-15, 8.2D-18, -4.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.713198 3 H s 6 0.713198 2 H s
6 0.713198 2 H s 7 0.713198 3 H s
2 -0.669384 1 O s 5 0.661755 1 O pz
Vector 7 Occ=0.000000D+00 E= 6.126008D-01
MO Center= -2.2D-15, 1.5D-33, -2.4D-01, r^2= 1.2D+00
MO Center= 6.1D-15, -6.6D-32, -2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.945893 1 O px 6 0.711468 2 H s
7 -0.711468 3 H s
3 0.945893 1 O px 7 -0.711468 3 H s
6 0.711468 2 H s
center of mass
@ -492,19 +492,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0
max iterations = 50
max subspace = 390
FA-1: Before ev. Fock matrices ...
#quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 9664
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
residual= 0.00000703
FA-3: After ev. Fock matrices ...
Iterative solution of linear equations
@ -519,7 +520,7 @@ Iterative solution of linear equations
iter nsub residual time
---- ------ -------- ---------
1 39 2.42D+00 0.3
2 78 2.57D-12 0.3
2 78 3.75D-12 0.3
Parallel integral file used 4 records with 0 large values
@ -542,19 +543,20 @@ Iterative solution of linear equations
max iterations = 50
max subspace = 90
FA-1: Before ev. Fock matrices ...
#quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 9664
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
residual= 0.00000703
FA-3: After ev. Fock matrices ...
Iterative solution of linear equations
@ -569,9 +571,9 @@ Iterative solution of linear equations
iter nsub residual time
---- ------ -------- ---------
1 9 7.35D+00 0.4
2 18 1.82D-01 0.4
3 27 2.46D-03 0.4
4 36 7.08D-05 0.4
2 18 1.82D-01 0.5
3 27 2.46D-03 0.5
4 36 7.08D-05 0.5
Parallel integral file used 4 records with 0 large values
@ -857,30 +859,7 @@ Iterative solution of linear equations
-------------
Dipole Moment
-------------
Center of charge (in au) is the expansion point
X = 0.0000000 Y = 0.0000000 Z = -0.0927695
Dipole moment 0.5601936725 A.U.
DMX 0.0000000000 DMXEFC 0.0000000000
DMY 0.0000000000 DMYEFC 0.0000000000
DMZ -0.5601936725 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 A.U.
Total dipole 0.5601936725 A.U.
Dipole moment 1.4238810510 Debye(s)
DMX 0.0000000000 DMXEFC 0.0000000000
DMY 0.0000000000 DMYEFC 0.0000000000
DMZ -1.4238810510 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 DEBYE(S)
Total dipole 1.4238810510 DEBYE(S)
1 a.u. = 2.541766 Debyes
Task times cpu: 0.3s wall: 0.4s
Task times cpu: 0.3s wall: 0.5s
NWChem Input Module
@ -985,24 +964,24 @@ Iterative solution of linear equations
HOMO = -0.227821
LUMO = 0.298134
Time after variat. SCF: 0.3
Time prior to 1st pass: 0.3
Time after variat. SCF: 0.4
Time prior to 1st pass: 0.4
#quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 9664
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.gridpts.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 12 Max. recs in file = 51544
Max. records in memory = 12 Max. recs in file = 111204
Memory utilization after 1st SCF pass:
@ -1011,22 +990,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.2240286098 -8.30D+01 9.26D-02 7.99D-02 0.4
d= 0,ls=0.0,diis 1 -75.2240286175 -8.30D+01 9.26D-02 7.99D-02 0.5
9.26D-02 7.99D-02
d= 0,ls=0.0,diis 2 -75.2118934149 1.21D-02 4.91D-02 9.87D-02 0.5
d= 0,ls=0.0,diis 2 -75.2118934017 1.21D-02 4.91D-02 9.87D-02 0.6
4.91D-02 9.87D-02
d= 0,ls=0.0,diis 3 -75.2870526749 -7.52D-02 1.13D-03 6.68D-05 0.5
d= 0,ls=0.0,diis 3 -75.2870526749 -7.52D-02 1.13D-03 6.68D-05 0.6
1.13D-03 6.68D-05
d= 0,ls=0.0,diis 4 -75.2871025251 -4.99D-05 3.98D-05 9.03D-08 0.6
d= 0,ls=0.0,diis 4 -75.2871025251 -4.99D-05 3.98D-05 9.03D-08 0.7
3.98D-05 9.03D-08
d= 0,ls=0.0,diis 5 -75.2871025925 -6.74D-08 3.85D-06 7.11D-10 0.7
d= 0,ls=0.0,diis 5 -75.2871025925 -6.74D-08 3.85D-06 7.11D-10 0.8
3.85D-06 7.11D-10
Total DFT energy = -75.287102592513
One electron energy = -119.927030565554
Coulomb energy = 46.169323964559
Exchange-Corr. energy = -9.344133456089
One electron energy = -119.927030566094
Coulomb energy = 46.169323965151
Exchange-Corr. energy = -9.344133456141
Nuclear repulsion energy = 7.814737464571
Numeric. integr. density = 10.000000133063
@ -1039,7 +1018,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.883699D+01
MO Center= -4.6D-16, 1.7D-15, 6.2D-02, r^2= 1.5D-02
MO Center= -4.2D-16, 1.6D-15, 6.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.993732 1 O s
@ -1066,13 +1045,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0
6 -0.328420 2 H s 7 -0.328420 3 H s
Vector 5 Occ=1.000000D+00 E=-1.304627D-01
MO Center= -6.2D-26, -4.3D-13, 6.2D-02, r^2= 4.2D-01
MO Center= -6.1D-26, -4.3D-13, 6.2D-02, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.000000 1 O py
Vector 6 Occ=0.000000D+00 E= 1.944120D-01
MO Center= 1.6D-11, 2.9D-14, -3.8D-01, r^2= 1.3D+00
MO Center= 1.6D-11, 3.0D-14, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.706667 3 H s 6 -0.706667 2 H s
@ -1090,7 +1069,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.883699D+01
MO Center= -3.8D-16, 1.7D-15, 6.2D-02, r^2= 1.5D-02
MO Center= -3.8D-16, 1.8D-15, 6.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 -0.993732 1 O s
@ -1206,19 +1185,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0
max iterations = 50
max subspace = 390
FA-1: Before ev. Fock matrices ...
#quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 9662
Max. records in memory = 2 Max. records in file = 20850
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
residual= 0.00000104
FA-3: After ev. Fock matrices ...
Iterative solution of linear equations
@ -1227,13 +1207,13 @@ Iterative solution of linear equations
Maximum subspace 390
Iterations 50
Convergence 1.0D-04
Start time 1.1
Start time 1.2
iter nsub residual time
---- ------ -------- ---------
1 39 1.35D+00 2.0
2 78 1.81D-09 2.9
1 39 1.35D+00 2.4
2 78 1.81D-09 3.7
Parallel integral file used 4 records with 0 large values
@ -1256,19 +1236,20 @@ Iterative solution of linear equations
max iterations = 50
max subspace = 90
FA-1: Before ev. Fock matrices ...
#quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 9662
Max. records in memory = 2 Max. records in file = 20850
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
residual= 0.00000104
FA-3: After ev. Fock matrices ...
Iterative solution of linear equations
@ -1277,14 +1258,14 @@ Iterative solution of linear equations
Maximum subspace 90
Iterations 50
Convergence 1.0D-04
Start time 3.1
Start time 3.8
iter nsub residual time
---- ------ -------- ---------
1 9 3.00D+00 3.3
2 18 1.69D-02 3.6
3 27 5.81D-05 3.8
1 9 3.00D+00 4.1
2 18 1.69D-02 4.5
3 27 5.81D-05 4.8
Parallel integral file used 4 records with 0 large values
@ -1570,30 +1551,7 @@ Iterative solution of linear equations
-------------
Dipole Moment
-------------
Center of charge (in au) is the expansion point
X = 0.0000000 Y = 0.0000000 Z = -0.0927695
Dipole moment 0.5205893270 A.U.
DMX 0.0000000000 DMXEFC 0.0000000000
DMY 0.0000000000 DMYEFC 0.0000000000
DMZ -0.5205893270 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 A.U.
Total dipole 0.5205893270 A.U.
Dipole moment 1.3232160847 Debye(s)
DMX 0.0000000000 DMXEFC 0.0000000000
DMY 0.0000000000 DMYEFC 0.0000000000
DMZ -1.3232160847 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 DEBYE(S)
Total dipole 1.3232160847 DEBYE(S)
1 a.u. = 2.541766 Debyes
Task times cpu: 3.2s wall: 3.4s
Task times cpu: 4.1s wall: 4.3s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -1604,10 +1562,10 @@ Iterative solution of linear equations
------------------------------
create destroy get put acc scatter gather read&inc
calls: 4181 4181 4.75e+04 1.13e+04 3.36e+04 3407 0 278
number of processes/call 1.35e+00 1.69e+00 1.88e+00 1.53e+00 0.00e+00
bytes total: 6.15e+06 1.66e+06 3.35e+06 2.47e+05 0.00e+00 2.22e+03
bytes remote: 2.11e+06 4.45e+05 2.13e+06 -1.46e+05 0.00e+00 0.00e+00
calls: 4169 4169 5.52e+04 1.11e+04 3.30e+04 3407 0 292
number of processes/call 1.30e+00 1.70e+00 1.87e+00 1.53e+00 0.00e+00
bytes total: 6.86e+06 1.58e+06 3.57e+06 2.47e+05 0.00e+00 2.34e+03
bytes remote: 2.23e+06 4.45e+05 2.23e+06 -1.46e+05 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 155144 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@ -1660,4 +1618,4 @@ MA usage statistics:
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 3.5s wall: 3.9s
Total times cpu: 4.4s wall: 4.8s

4329
QA/tests/qmmm_opt0/qmmm_opt0.out
View file

File diff suppressed because it is too large Load diff

24
src/property/prp.F
View file

@ -5,7 +5,7 @@
c ... jochen: added some response stuff here
implicit double precision (a-h,o-z)
implicit none
#include "nwc_const.fh"
#include "errquit.fh"
#include "mafdecls.fh"
@ -14,13 +14,20 @@ c ... jochen: added some response stuff here
#include "stdio.fh"
#include "int_nbf.fh"
#include "zora.fh" ! FA-09-24-10
integer rtdb
integer rtdb ! runtime database handle
integer basis ! basis set "object" handle
integer geom ! geometry "object" handle
logical status
logical some
logical out
integer iopt
c Modified by Fredy Aquino to Add EFG-ZORA4,G-shifts-ZORA
data nodip,noqdp,nootp,nopop,nospin,nodpl,nodhp,nod2hp,
integer
& nodip,noqdp,nootp,nopop,nospin,nodpl,nodhp,nod2hp,
1 nofpl,nofhp,nof2hp,nosos,noelp,noelf,noelfg,noelfgZ4,noden,
2 nogiao,nogshift,noston,nospinspin,noaoresponse,noboysloc,
3 nopmloc
data nodip,noqdp,nootp,nopop,nospin,nodpl,nodhp,nod2hp,
1 nofpl,nofhp,nof2hp,nosos,noelp,noelf,noelfg,noelfgZ4,noden,
2 nogiao,nogshift,noston,nospinspin,noaoresponse,noboysloc,
3 nopmloc
@ -32,14 +39,13 @@ c
some =.true.
some =some.or.out
some =some.and.ga_nodeid().eq.0
noloc = 0
c
status=rtdb_get(rtdb,'prop:dipole',MT_INT,1,nodip) !done
status=rtdb_get(rtdb,'prop:quadrupole',MT_INT,1,noqdp) !done
status=rtdb_get(rtdb,'prop:octupole',MT_INT,1,nootp) !done
status=rtdb_get(rtdb,'prop:mulliken',MT_INT,1,nopop) !done
status=rtdb_get(rtdb,'prop:hyperfine',MT_INT,1,nospin) !done
status=rtdb_get(rtdb,'prop:boyslocalization',MT_INT,1,nobloc)
status=rtdb_get(rtdb,'prop:boyslocalization',MT_INT,1,noboysloc)
status=rtdb_get(rtdb,'prop:pmlocalization',MT_INT,1,nopmloc)
status=rtdb_get(rtdb,'prop:esp',MT_INT,1,noelp) !done
status=rtdb_get(rtdb,'prop:efield',MT_INT,1,noelf) !done
@ -83,7 +89,7 @@ c
c
c ----- dipole moment -----
c
if(nodip.eq.0.or.noloc.eq.0.or.nodpl.eq.0)
if(nodip.eq.0.or.nopmloc.eq.0.or.noboysloc.eq.0.or.nodpl.eq.0)
& call hnd_mtpole(rtdb,basis,geom,1)
c
c ----- quadrupole moment -----
@ -220,9 +226,9 @@ c
c
c ----- boys orbital localization -----
c
noloc=1
! if(noloc.eq.0) call hnd_boyloc
! if(noloc.eq.0) call hnd_mulken(rtdb,basis,geom)
noboysloc=1
! if(noboysloc.eq.0) call hnd_boyloc
! if(noboysloc.eq.0) call hnd_mulken(rtdb,basis,geom)
c
return
end