Commit 868d449a authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Changed test case, now number_of_scf_iterations is emitted in the correct place.

parent 4bdfe7ae
......@@ -247,10 +247,6 @@ class NWChemMainParser(MainHierarchicalParser):
def onClose_x_nwchem_section_dft(self, backend, gIndex, section):
backend.addValue("electronic_structure_method", "DFT")
def onClose_x_nwchem_section_dft_scf(self, backend, gIndex, section):
backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
self.n_scf_iterations = 0
def onClose_x_nwchem_section_geo_opt_task(self, backend, gIndex, section):
steps = section["x_nwchem_section_geo_opt_step"]
if steps:
......@@ -358,6 +354,8 @@ class NWChemMainParser(MainHierarchicalParser):
section.add_latest_value("x_nwchem_dft_total_charge", "total_charge")
section.add_latest_value("x_nwchem_dft_max_iteration", "scf_max_iteration")
section.add_latest_value("x_nwchem_dft_scf_threshold_energy_change", "scf_threshold_energy_change")
backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
self.n_scf_iterations = 0
return wrapper
def save_scf_data(self):
......
......@@ -15,4 +15,4 @@ dft
xc xtpss03 ctpss03
decomp
end
task dft energy
task dft gradient
......@@ -20,12 +20,12 @@ dft
xc xtpss03 ctpss03
decomp
end
task dft energy
task dft gradient
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
......@@ -63,7 +63,7 @@ task dft energy
hostname = lenovo700
program = nwchem
date = Wed Aug 17 11:48:53 2016
date = Fri Aug 19 10:18:16 2016
compiled = Mon_Feb_15_08:24:17_2016
source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
......@@ -82,12 +82,12 @@ task dft energy
Memory information
------------------
heap = 13107198 doubles = 100.0 Mbytes
stack = 13107195 doubles = 100.0 Mbytes
heap = 13107200 doubles = 100.0 Mbytes
stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428793 doubles = 400.0 Mbytes
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
hardfail = no
Directory information
......@@ -127,8 +127,8 @@ task dft energy
2 H 1.0000 0.76924532 0.00000000 0.47269501
3 H 1.0000 -0.76924532 0.00000000 0.47269501
Atomic Mass
-----------
Atomic Mass
-----------
O 15.994910
H 1.007825
......@@ -136,7 +136,7 @@ task dft energy
Effective nuclear repulsion energy (a.u.) 9.0728214087
Nuclear Dipole moment (a.u.)
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
......@@ -145,7 +145,7 @@ task dft energy
Symmetry information
--------------------
Group name C2v
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
......@@ -157,7 +157,7 @@ task dft energy
Z-matrix (autoz)
--------
--------
Units are Angstrom for bonds and degrees for angles
......@@ -203,12 +203,12 @@ task dft energy
library name resolved from: .nwchemrc
library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
......@@ -220,7 +220,7 @@ task dft energy
O (Oxygen)
----------
Exponent Coefficients
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
......@@ -283,7 +283,7 @@ task dft energy
b1 7
b2 4
Caching 1-el integrals
Caching 1-el integrals
General Information
-------------------
......@@ -295,7 +295,7 @@ task dft energy
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 25
number of shells: 14
......@@ -305,35 +305,35 @@ task dft energy
XC Information
--------------
TPSS metaGGA Exchange Functional 1.000
TPSS03 metaGGA Correlation Functional 1.000
TPSS metaGGA Exchange Functional 1.000
TPSS03 metaGGA Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 5.0 434
H 0.35 45 7.0 434
Grid pruning is: on
Grid pruning is: on
Number of quadrature shells: 94
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
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
DIIS, if invoked, will attempt to extrapolate
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 50 iters 50 iters
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
......@@ -363,15 +363,15 @@ task dft energy
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 b1 15 a1
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 b1 15 a1
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
......@@ -384,22 +384,22 @@ task dft energy
Integral file = ./input.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 222098
Max. records in memory = 2 Max. records in file = 221881
No. of bits per label = 8 No. of bits per value = 64
Grid_pts file = ./input.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 16 Max. recs in file = 1184429
Max. records in memory = 16 Max. recs in file = 1183274
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.78 12777694
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.78 12777696
Stack Space remaining (MW): 13.11 13106916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -76.3916403957 -8.55D+01 2.98D-02 4.75D-01 0.2
d= 0,ls=0.0,diis 1 -76.3916403957 -8.55D+01 2.98D-02 4.75D-01 0.1
Kinetic energy = 74.659457405067
......@@ -411,7 +411,7 @@ task dft energy
Kinetic energy = 76.266315796292
d= 0,ls=0.0,diis 4 -76.4362052489 -2.07D-03 2.62D-04 2.32D-04 0.3
d= 0,ls=0.0,diis 4 -76.4362052489 -2.07D-03 2.62D-04 2.32D-04 0.2
Kinetic energy = 76.272854580222
......@@ -419,7 +419,7 @@ task dft energy
Kinetic energy = 76.269639449749
d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.4
d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.3
Total DFT energy = -76.436222730188
......@@ -429,8 +429,6 @@ task dft energy
Correlation energy = -0.328011552453
Nuclear repulsion energy = 9.072821408703
d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.4
Numeric. integr. density = 10.000000948145
Total iterative time = 0.3s
......@@ -453,128 +451,128 @@ task dft energy
Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
MO Center= 7.4D-18, -1.2D-19, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552153 1 O s 2 0.467298 1 O s
1 0.552153 1 O s 2 0.467298 1 O s
Vector 2 Occ=2.000000D+00 E=-9.363236D-01 Symmetry=a1
MO Center= -3.7D-17, 1.5D-17, 9.4D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.538187 1 O s 10 0.423352 1 O s
2 -0.185453 1 O s
6 0.538187 1 O s 10 0.423352 1 O s
2 -0.185453 1 O s
Vector 3 Occ=2.000000D+00 E=-4.776522D-01 Symmetry=b1
MO Center= 1.5D-16, -2.1D-17, 1.1D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.358998 1 O px 3 0.234569 1 O px
11 0.229000 1 O px 21 0.182584 2 H s
24 -0.182584 3 H s 20 0.158442 2 H s
23 -0.158442 3 H s
7 0.358998 1 O px 3 0.234569 1 O px
11 0.229000 1 O px 21 0.182584 2 H s
24 -0.182584 3 H s 20 0.158442 2 H s
23 -0.158442 3 H s
Vector 4 Occ=2.000000D+00 E=-3.216857D-01 Symmetry=a1
MO Center= 1.8D-17, -5.2D-17, -2.1D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.369361 1 O pz 9 0.363237 1 O pz
10 -0.337123 1 O s 5 0.259403 1 O pz
6 -0.236218 1 O s
13 0.369361 1 O pz 9 0.363237 1 O pz
10 -0.337123 1 O s 5 0.259403 1 O pz
6 -0.236218 1 O s
Vector 5 Occ=2.000000D+00 E=-2.425760D-01 Symmetry=b2
MO Center= 3.6D-18, 1.7D-20, -1.1D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.498362 1 O py 8 0.422580 1 O py
4 0.303919 1 O py
12 0.498362 1 O py 8 0.422580 1 O py
4 0.303919 1 O py
Vector 6 Occ=0.000000D+00 E= 1.481420D-02 Symmetry=a1
MO Center= -5.6D-17, -2.1D-21, 6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.891905 1 O s 22 -0.727985 2 H s
25 -0.727985 3 H s 13 0.290735 1 O pz
6 0.198594 1 O s 9 0.181075 1 O pz
10 0.891905 1 O s 22 -0.727985 2 H s
25 -0.727985 3 H s 13 0.290735 1 O pz
6 0.198594 1 O s 9 0.181075 1 O pz
Vector 7 Occ=0.000000D+00 E= 9.106974D-02 Symmetry=b1
MO Center= -4.4D-16, 6.2D-33, 5.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.306742 2 H s 25 -1.306742 3 H s
11 -0.578097 1 O px 7 -0.239639 1 O px
3 -0.176528 1 O px
22 1.306742 2 H s 25 -1.306742 3 H s
11 -0.578097 1 O px 7 -0.239639 1 O px
3 -0.176528 1 O px
Vector 8 Occ=0.000000D+00 E= 3.490916D-01 Symmetry=b1
MO Center= 1.7D-16, 6.2D-33, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.323078 2 H s 24 -1.323078 3 H s
22 -1.057731 2 H s 25 1.057731 3 H s
11 -0.840217 1 O px 7 -0.196033 1 O px
21 1.323078 2 H s 24 -1.323078 3 H s
22 -1.057731 2 H s 25 1.057731 3 H s
11 -0.840217 1 O px 7 -0.196033 1 O px
Vector 9 Occ=0.000000D+00 E= 3.851867D-01 Symmetry=a1
MO Center= 4.3D-16, -9.3D-21, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.545092 2 H s 24 1.545092 3 H s
10 -0.875284 1 O s 13 -0.775550 1 O pz
22 -0.733239 2 H s 25 -0.733239 3 H s
9 -0.210498 1 O pz 6 -0.157284 1 O s
21 1.545092 2 H s 24 1.545092 3 H s
10 -0.875284 1 O s 13 -0.775550 1 O pz
22 -0.733239 2 H s 25 -0.733239 3 H s
9 -0.210498 1 O pz 6 -0.157284 1 O s
Vector 10 Occ=0.000000D+00 E= 7.370703D-01 Symmetry=b2
MO Center= 4.4D-18, -6.1D-21, -1.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.120923 1 O py 8 -0.805396 1 O py
4 -0.273386 1 O py
12 1.120923 1 O py 8 -0.805396 1 O py
4 -0.273386 1 O py
Vector 11 Occ=0.000000D+00 E= 7.528604D-01 Symmetry=a1
MO Center= -5.9D-17, 7.8D-21, -4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.403458 1 O pz 9 -0.781215 1 O pz
21 -0.400737 2 H s 24 -0.400737 3 H s
10 0.268186 1 O s 5 -0.247600 1 O pz
6 0.211485 1 O s
13 1.403458 1 O pz 9 -0.781215 1 O pz
21 -0.400737 2 H s 24 -0.400737 3 H s
10 0.268186 1 O s 5 -0.247600 1 O pz
6 0.211485 1 O s
Vector 12 Occ=0.000000D+00 E= 8.658664D-01 Symmetry=b1
MO Center= -1.5D-15, 6.1D-19, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.770498 1 O px 7 -0.837371 1 O px
22 -0.754789 2 H s 25 0.754789 3 H s
21 -0.292510 2 H s 24 0.292510 3 H s
3 -0.256025 1 O px
11 1.770498 1 O px 7 -0.837371 1 O px
22 -0.754789 2 H s 25 0.754789 3 H s
21 -0.292510 2 H s 24 0.292510 3 H s
3 -0.256025 1 O px
Vector 13 Occ=0.000000D+00 E= 1.032416D+00 Symmetry=a1
MO Center= 9.0D-16, -8.5D-18, 2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.090960 1 O s 6 -1.437073 1 O s
13 0.874308 1 O pz 21 -0.724870 2 H s
24 -0.724870 3 H s 22 -0.367535 2 H s
25 -0.367535 3 H s 14 -0.253314 1 O dxx
19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
10 3.090960 1 O s 6 -1.437073 1 O s
13 0.874308 1 O pz 21 -0.724870 2 H s
24 -0.724870 3 H s 22 -0.367535 2 H s
25 -0.367535 3 H s 14 -0.253314 1 O dxx
19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
MO Center= 1.7D-14, -1.4D-17, 3.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.642070 2 H s 24 -1.642070 3 H s
20 -0.907926 2 H s 23 0.907926 3 H s
22 -0.792821 2 H s 25 0.792821 3 H s
16 -0.711182 1 O dxz 11 -0.423992 1 O px
3 0.156905 1 O px
21 1.642070 2 H s 24 -1.642070 3 H s
20 -0.907926 2 H s 23 0.907926 3 H s
22 -0.792821 2 H s 25 0.792821 3 H s
16 -0.711182 1 O dxz 11 -0.423992 1 O px
3 0.156905 1 O px
Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
MO Center= -1.7D-14, 5.8D-22, 4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.679273 2 H s 24 1.679273 3 H s
20 -0.977675 2 H s 23 -0.977675 3 H s
10 -0.618732 1 O s 22 -0.518399 2 H s
25 -0.518399 3 H s 13 -0.475912 1 O pz
14 -0.337734 1 O dxx 17 0.203345 1 O dyy
21 1.679273 2 H s 24 1.679273 3 H s
20 -0.977675 2 H s 23 -0.977675 3 H s
10 -0.618732 1 O s 22 -0.518399 2 H s
25 -0.518399 3 H s 13 -0.475912 1 O pz
14 -0.337734 1 O dxx 17 0.203345 1 O dyy
center of mass
......@@ -609,7 +607,98 @@ task dft energy
Parallel integral file used 1 records with 0 large values
Task times cpu: 0.3s wall: 0.3s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 25
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
TPSS metaGGA Exchange Functional 1.000
TPSS03 metaGGA Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 5.0 434
H 0.35 45 7.0 434
Grid pruning is: on
Number of quadrature shells: 94
Spatial weights used: Erf1
Convergence Information
-----------------------
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
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 50 iters 50 iters
Screening Tolerance Information
-------------------------------
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-08
NWChem DFT Gradient Module
--------------------------
WATER 6-311G* meta-GGA XC geometry
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 0.000000 0.000000 -0.223316 0.000000 0.000000 -0.000037
2 H 1.453663 0.000000 0.893264 0.000006 0.000000 0.000018
3 H -1.453663 0.000000 0.893264 -0.000006 0.000000 0.000018
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.04 |
----------------------------------------
| WALL | 0.00 | 0.04 |
----------------------------------------
Task times cpu: 0.4s wall: 0.4s
Summary of allocated global arrays
-----------------------------------
No active global arrays
......@@ -620,9 +709,9 @@ task dft energy
------------------------------
create destroy get put acc scatter gather read&inc
calls: 188 188 4676 1385 1896 0 0 413
calls: 210 210 1.11e+04 1477 1964 0 0 570
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 2.95e+06 9.53e+05 1.54e+06 0.00e+00 0.00e+00 3.30e+03
bytes total: 3.47e+06 9.88e+05 1.60e+06 0.00e+00 0.00e+00 4.56e+03
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 195000 bytes
MA_summarize_allocated_blocks: starting scan ...
......@@ -635,7 +724,7 @@ MA usage statistics:
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 2636024 22510904
maximum total bytes 2636008 22510920
maximum total K-bytes 2637 22511
maximum total M-bytes 3 23
......@@ -681,4 +770,4 @@ MA usage statistics:
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 0.3s wall: 0.3s
Total times cpu: 0.4s wall: 0.4s
......@@ -1053,9 +1053,9 @@ class TestDFTGeoOpt(unittest.TestCase):
#===============================================================================
if __name__ == '__main__':
suites = []
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTEnergy))
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTEnergy))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTForce))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTGeoOpt))
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTGeoOpt))
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
......
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