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NWChem: Open Source High-Performance Computational Chemistry 2023-08-11 19:20:49 -07:00 • committed by GitHub
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QA/doqmtests.mpi
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@ -629,6 +629,8 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np chem_library_h4_sto6g_0.000
let "myexit+=$?"
./runtests.mpi.unix procs $np dft_pt13_spinsetf
let "myexit+=$?"
# superheavy elements check
source ./qa_funcs.sh
strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null

30
QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.nw Normal file
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@ -0,0 +1,30 @@
echo
start
geometry units angstrom noprint
pt 0.000000 0.000000 0.000000
pt 0.000000 0. 2.67401333
symmetry ih
end
basis "ao basis" spherical
* library def2-svp
end
basis "cd basis" spherical
* library "weigend coulomb fitting"
end
ecp
* library def2-ecp
end
dft
xc pbe96 cpbe96
mult 27
noprint "final vectors analysis" multipole inertia
smear
end
set dft:spinset f
task dft gradient

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QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.out Normal file
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@ -0,0 +1,983 @@
argument 1 = /data/edo/nwchem/nwchem-symrot/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.nw
============================== echo of input deck ==============================
echo
start
geometry units angstrom noprint
pt 0.000000 0.000000 0.000000
pt 0.000000 0. 2.67401333
symmetry ih
end
basis "ao basis" spherical
* library def2-svp
end
basis "cd basis" spherical
* library "weigend coulomb fitting"
end
ecp
* library def2-ecp
end
dft
xc pbe96 cpbe96
mult 27
noprint "final vectors analysis" multipole inertia
smear
end
set dft:spinset f
task dft gradient
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = durian
program = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem
date = Fri Aug 11 16:37:26 2023
compiled = Fri_Aug_11_15:57:16_2023
source = /data/edo/nwchem/nwchem-symrot
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-664-g1840480707
ga revision = 5.8.0
use scalapack = T
input = /data/edo/nwchem/nwchem-symrot/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.nw
prefix = dft_pt13_spinsetf.
data base = ./dft_pt13_spinsetf.db
status = startup
nproc = 3
time left = -1s
Memory information
------------------
heap = 26214400 doubles = 200.0 Mbytes
stack = 26214397 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857597 doubles = 800.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Turning off AUTOSYM since
SYMMETRY directive was detected!
autoz: excessive number of variables 1632 546
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* def2-svp on all atoms
Summary of "cd basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* weigend coulomb fitting on all atoms
smearing value not found; defaulting to 1d-3 Hartree.
NWChem DFT Module
-----------------
Basis "ao basis" -> "ao basis" (spherical)
-----
pt (Platinum)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.65595630E+01 -0.538088
1 S 1.38924400E+01 0.914022
2 S 5.85310447E+00 1.000000
3 S 1.24986406E+00 1.000000
4 S 5.56064395E-01 1.000000
5 S 1.37930938E-01 1.000000
6 S 4.89890341E-02 1.000000
7 P 8.10000000E+00 0.729556
7 P 7.20000000E+00 -0.954418
7 P 1.55884029E+00 0.571405
7 P 7.32304022E-01 0.495082
8 P 3.02704847E-01 1.000000
9 P 5.00000000E-02 1.000000
10 D 4.62995368E+00 -0.087774
10 D 2.19802413E+00 0.211584
10 D 9.36299913E-01 0.465339
10 D 3.71600282E-01 0.411292
11 D 1.31559286E-01 1.000000
12 F 6.68130000E-01 1.000000
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
pt def2-svp 12 32 6s3p2d1f
Basis "cd basis" -> "cd basis" (spherical)
-----
pt (Platinum)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.73032355E+01 0.425441
1 S 1.60607263E+01 -2.874360
1 S 9.73447660E+00 7.433524
1 S 5.78299470E+00 -6.814068
2 S 3.40176150E+00 1.000000
3 S 2.02089640E+00 1.000000
4 S 1.13115080E+00 1.000000
5 S 6.65382800E-01 1.000000
6 S 3.91401600E-01 1.000000
7 S 2.30236300E-01 1.000000
8 S 1.12602500E-01 1.000000
9 P 6.16853560E+00 1.000000
10 P 2.74292610E+00 1.000000
11 P 1.20255030E+00 1.000000
12 P 5.22814900E-01 1.000000
13 P 2.26665100E-01 1.000000
14 D 3.09540100E+00 1.000000
15 D 1.37850360E+00 1.000000
16 D 6.22050500E-01 1.000000
17 D 2.82954100E-01 1.000000
18 D 1.29053600E-01 1.000000
19 F 1.68325980E+00 -0.019875
19 F 7.16371800E-01 0.018027
20 F 3.08339100E-01 1.000000
21 G 2.15582370E+00 1.000000
22 G 8.34377900E-01 1.000000
23 G 3.20914600E-01 1.000000
Summary of "cd basis" -> "cd basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
pt weigend coulomb fitting 23 89 8s5p5d2f3g
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
pt def2-svp 12 32 6s3p2d1f
Symmetry analysis of basis
--------------------------
ag 18
t1g 18
t2g 12
gg 40
hg 120
au 0
t1u 63
t2u 51
gu 44
hu 50
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 13
No. of electrons : 234
Alpha electrons : 130
Beta electrons : 104
Charge : 0
Spin multiplicity: 27
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 416
number of shells: 156
A Charge density fitting basis will be used.
CD basis - number of functions: 1157
number of shells: 299
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE96 Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
pt 1.35 123 15.0 590
Grid pruning is: on
Number of quadrature shells: 246
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
Smearing applied: 0.10D-02 (hartree)
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
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1729.72359172
Non-variational initial energy
------------------------------
Total energy = -1541.060616
1-e energy = -10528.104730
2-e energy = 5065.226584
HOMO = -0.343000
LUMO = -0.343000
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Warning - the HOMO and LUMO are degenerate and you are using symmetry.
This can lead to non-variational energies and poor convergence.
Modify the initial guess, or use an open-shell wavefunction, or turn
off symmetry.
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 ag 2 t1g 3 t2g 4 gg 5 hg
6 au 7 t1u 8 t2u 9 gu 10 hu
Orbital symmetries:
1 ag 2 ag 3 t1u 4 t1u 5 t1u
6 hg 7 hg 8 hg 9 hg 10 hg
11 t2u 12 t2u 13 t2u 14 t1u 15 t1u
16 t1u 17 ag 18 hg 19 hg 20 hg
21 hg 22 hg 23 gu 24 gu 25 gu
26 gu 27 t1u 28 t1u 29 t1u 30 gg
31 gg 32 gg 33 gg 34 hg 35 hg
36 hg 37 hg 38 hg 39 t2u 40 t2u
41 t2u 42 hu 43 hu 44 hu 45 hu
46 hu 47 t1u 48 t1u 49 t1u 50 t1g
51 t1g 52 t1g 53 ag 54 t1u 55 t1u
56 t1u 57 hg 58 hg 59 hg 60 hg
61 hg 62 ag 63 t2u 64 t2u 65 t2u
66 gu 67 gu 68 gu 69 gu 70 gg
71 gg 72 gg 73 gg 74 t1u 75 t1u
76 t1u 77 hg 78 hg 79 hg 80 hg
81 hg 82 hg 83 hg 84 hg 85 hg
86 hg 87 hu 88 hu 89 hu 90 hu
91 hu 92 t2u 93 t2u 94 t2u 95 gg
96 gg 97 gg 98 gg 99 hu 100 hu
101 hu 102 hu 103 hu 104 gu 105 gu
106 gu 107 gu 108 t1g 109 t1g 110 t1g
111 t1u 112 t1u 113 t1u 114 t2g 115 t2g
116 t2g 117 hg 118 hg 119 hg 120 hg
121 hg 122 hg 123 hg 124 hg 125 hg
126 hg 127 ag 128 t2u 129 t2u 130 t2u
131 t1u 132 t1u 133 t1u 134 gu 135 gu
136 gu 137 gu 138 hg 139 hg 140 hg
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 ag 2 t1g 3 t2g 4 gg 5 hg
6 au 7 t1u 8 t2u 9 gu 10 hu
Orbital symmetries:
1 ag 2 ag 3 t1u 4 t1u 5 t1u
6 hg 7 hg 8 hg 9 hg 10 hg
11 t2u 12 t2u 13 t2u 14 t1u 15 t1u
16 t1u 17 ag 18 hg 19 hg 20 hg
21 hg 22 hg 23 gu 24 gu 25 gu
26 gu 27 t1u 28 t1u 29 t1u 30 gg
31 gg 32 gg 33 gg 34 hg 35 hg
36 hg 37 hg 38 hg 39 t2u 40 t2u
41 t2u 42 hu 43 hu 44 hu 45 hu
46 hu 47 t1u 48 t1u 49 t1u 50 t1g
51 t1g 52 t1g 53 ag 54 t1u 55 t1u
56 t1u 57 hg 58 hg 59 hg 60 hg
61 hg 62 ag 63 t2u 64 t2u 65 t2u
66 gu 67 gu 68 gu 69 gu 70 gg
71 gg 72 gg 73 gg 74 t1u 75 t1u
76 t1u 77 hg 78 hg 79 hg 80 hg
81 hg 82 hg 83 hg 84 hg 85 hg
86 hg 87 hu 88 hu 89 hu 90 hu
91 hu 92 t2u 93 t2u 94 t2u 95 gg
96 gg 97 gg 98 gg 99 hu 100 hu
101 hu 102 hu 103 hu 104 gu 105 gu
106 gu 107 gu 108 t1g 109 t1g 110 t1g
111 t1u 112 t1u 113 t1u 114 t2g 115 t2g
116 t2g 117 hg 118 hg 119 hg 120 hg
121 hg 122 hg 123 hg 124 hg 125 hg
126 hg 127 ag 128 t2u 129 t2u 130 t2u
131 t1u 132 t1u 133 t1u 134 gu 135 gu
136 gu 137 gu 138 hg 139 hg 140 hg
WARNING: movecs_in_org=atomic not equal to movecs_in=./dft_pt13_spinsetf.movecs
Time after variat. SCF: 8.8
3 Center 2 Electron Integral Information
----------------------------------------
Maximum number of 3-center 2e- integrals is: 200225792.
This is reduced with Schwarz screening to: 131565941.
Incore requires a per proc buffer size of: 33873490.
Minimum dble words available (all nodes) is: 52386532
This is reduced (for later use) to: 51239618
proc 0 Suggested buffer size is: 33873490
Max Suggested buffer size is: 33873490
no. integral batches is: 1000
33.873 MW buffer allocated for incore 3-center
2e- integral storage on stack.
Time prior to 1st pass: 11.1
Grid_pts file = ./dft_pt13_spinsetf.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 19 Max. recs in file = 506129
sigma= 0.10D-02 eFermi= -0.23268 T*S= -7.71E-04 nel(1)= 121.00 nel(2)= 113.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 25.94 25942312
Stack Space remaining (MW): ********** 2305843009206029500
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1551.6787044968 -5.47D+03 2.58D-02 4.16D-01 20.0
1.61D-02 5.16D-01
sigma= 0.10D-02 eFermi= -0.19058 T*S= -4.04E-04 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 2 -1551.0730591876 6.06D-01 8.89D-03 3.25D+00 28.4
1.16D-02 3.19D+00
sigma= 0.10D-02 eFermi= -0.17597 T*S= -8.25E-04 nel(1)= 119.02 nel(2)= 114.98
d= 0,ls=0.0,diis 3 -1552.2995857838 -1.23D+00 4.24D-03 3.85D-01 36.8
7.07D-03 4.09D-01
sigma= 0.10D-02 eFermi= -0.20094 T*S= -4.74E-04 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 4 -1552.1631970662 1.36D-01 4.12D-03 5.40D-01 45.2
7.12D-03 5.37D-01
sigma= 0.10D-02 eFermi= -0.19667 T*S= -1.95E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 5 -1552.3666463890 -2.03D-01 9.69D-04 1.70D-01 53.7
4.66D-03 1.91D-01
sigma= 0.10D-02 eFermi= -0.18603 T*S= -2.11E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 6 -1552.4444447710 -7.78D-02 4.20D-04 2.05D-02 62.1
7.74D-04 1.87D-02
sigma= 0.10D-02 eFermi= -0.18796 T*S= -1.95E-03 nel(1)= 121.00 nel(2)= 113.00
Resetting Diis
d= 0,ls=0.0,diis 7 -1552.4531177081 -8.67D-03 3.20D-04 1.28D-03 70.6
5.94D-04 9.32D-04
sigma= 0.10D-02 eFermi= -0.18262 T*S= -1.12E-07 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 8 -1552.4501612840 2.96D-03 2.20D-03 3.82D-03 79.4
4.72D-03 3.33D-03
sigma= 0.10D-02 eFermi= -0.18733 T*S= -2.02E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 9 -1552.1118044603 3.38D-01 1.76D-03 8.57D-01 88.7
2.77D-03 9.17D-01
sigma= 0.10D-02 eFermi= -0.18720 T*S= -2.05E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 10 -1552.4368630505 -3.25D-01 3.06D-04 3.76D-02 97.5
1.71D-03 3.59D-02
sigma= 0.10D-02 eFermi= -0.18794 T*S= -2.05E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 11 -1552.4538483574 -1.70D-02 5.14D-05 1.26D-04 106.3
5.02D-05 1.01D-04
sigma= 0.10D-02 eFermi= -0.18781 T*S= -2.03E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 12 -1552.4538557913 -7.43D-06 2.37D-05 9.83D-05 115.2
6.47D-05 8.19D-05
sigma= 0.10D-02 eFermi= -0.18775 T*S= -2.03E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 13 -1552.4538436892 1.21D-05 2.17D-05 1.39D-04 124.0
2.89D-05 1.16D-04
sigma= 0.10D-02 eFermi= -0.18776 T*S= -2.02E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 14 -1552.4538733603 -2.97D-05 3.92D-05 7.21D-05 132.9
3.27D-05 6.06D-05
sigma= 0.10D-02 eFermi= -0.18778 T*S= -2.01E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 15 -1552.4539052077 -3.18D-05 1.04D-05 2.44D-06 141.8
2.14D-05 1.99D-06
sigma= 0.10D-02 eFermi= -0.18777 T*S= -2.01E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 16 -1552.4539117370 -6.53D-06 5.64D-06 8.48D-07 150.7
3.16D-06 7.23D-07
sigma= 0.10D-02 eFermi= -0.18777 T*S= -2.01E-03 nel(1)= 121.00 nel(2)= 113.00
d= 0,ls=0.0,diis 17 -1552.4539125480 -8.11D-07 1.14D-06 5.53D-08 159.6
7.55D-07 4.75D-08
Total DFT energy = -1552.453912547967
One electron energy = -10546.243443988496
Coulomb energy = 5224.553528381736
Exchange-Corr. energy = -152.579513428401
Nuclear repulsion energy = 3921.817529817496
Numeric. integr. density = 233.999998032259
Total iterative time = 148.5s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
ag 5.0 5.0
t1g 6.0 3.6
t2g 3.0 0.0
gg 12.0 12.0
hg 35.0 32.4
au 0.0 0.0
t1u 21.0 21.0
t2u 12.0 12.0
gu 12.0 12.0
hu 15.0 15.0
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 4 8 6 7 9 7
overlap 1.000 1.000 0.778 0.721 0.683 0.817 0.668 0.655 0.606 0.551
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 13 13 16 15 14 26 23 23 24
overlap 0.792 0.715 0.624 0.805 0.925 0.830 0.750 0.635 0.639 0.751
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 19 18 22 21 17 27 29 28 31
overlap 0.707 0.695 0.734 0.585 0.986 1.000 0.775 0.771 0.927 0.796
alpha 31 32 33 34 35 36 37 38 39 40
beta 33 30 32 43 44 45 42 46 39 40
overlap 0.736 0.863 0.750 0.721 0.760 0.891 0.595 0.646 0.794 0.767
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 37 38 36 34 35 49 48 49 51
overlap 0.804 0.991 0.757 0.938 0.904 0.964 0.744 0.703 0.634 0.704
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 50 53 58 55 54 56 57 59 61
overlap 0.641 0.791 1.000 0.757 0.755 0.980 0.823 0.777 0.856 0.674
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 68 66 69 67 72
overlap 0.738 1.000 0.897 0.946 0.931 0.878 0.806 0.811 0.923 0.983
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 73 75 76 74 78 81 80 79
overlap 0.755 0.687 0.824 0.939 0.852 0.911 0.695 0.722 0.739 0.763
alpha 81 82 83 84 85 86 87 88 89 90
beta 78 86 83 85 84 82 87 90 91 89
overlap 0.613 0.750 0.589 0.930 0.807 0.875 0.746 0.824 0.765 0.888
alpha 91 92 93 94 95 96 97 98 99 100
beta 88 93 94 92 98 97 96 95 101 99
overlap 0.894 0.667 0.807 0.708 0.854 0.825 0.973 0.905 0.633 0.594
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 102 105 106 103 106 104 109 108 110
overlap 0.695 0.758 0.602 0.602 0.550 0.624 0.547 0.794 0.815 0.842
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 115 112 111 114 117 116 118 119 120
overlap 0.643 0.795 0.736 0.642 0.838 0.680 0.782 0.794 0.690 0.690
alpha 121 122 123 124 125 126 127 128 129 130
beta 119 122 126 124 125 126 127 130 129 130
overlap 0.668 0.961 0.665 0.880 0.914 0.657 0.999 0.689 0.793 0.722
alpha 131 132 133 134 135 136 137 138 139 140
beta 133 131 132 136 137 134 134 138 142 141
overlap 0.741 0.715 0.747 0.947 0.789 0.689 0.603 0.815 0.685 0.662
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 148 146 144 147 145 153 155
overlap 0.613 0.602 0.999 0.595 0.682 0.736 0.692 0.961 0.748 0.635
alpha 151 152 153 154 155 156 157 158 159 160
beta 155 152 149 150 151 158 157 156 162 163
overlap 0.765 0.796 0.955 0.742 0.699 0.828 0.618 0.781 0.819 0.708
alpha 161 162 163 164 165 166 167 168 169 170
beta 160 159 161 165 166 164 169 168 167 170
overlap 0.901 0.884 0.678 0.735 0.690 0.914 0.968 0.985 0.957 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 178 178 177 175 174 179 182
overlap 0.994 0.993 0.988 0.612 0.619 0.987 0.793 0.762 0.921 0.664
alpha 181 182 183 184 185 186 187 188 189 190
beta 182 180 183 185 187 184 184 188 188 189
overlap 0.684 0.762 0.983 0.703 0.946 0.628 0.738 0.598 0.765 0.757
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 194 194 200 195 196 199 198 197
overlap 0.713 0.890 0.690 0.711 1.000 0.826 0.868 0.694 0.815 0.748
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 205 205 204 207 208 208 210
overlap 0.957 0.912 0.870 0.714 0.694 0.946 0.812 0.758 0.615 0.990
alpha 211 212 213 214 215 216 217 218 219 220
beta 213 214 212 211 216 217 215 219 220 218
overlap 0.678 0.715 0.729 0.682 0.917 0.781 0.798 0.742 0.626 0.799
alpha 221 222 223 224 225 226 227 228 229 230
beta 219 222 223 225 224 228 226 226 230 233
overlap 0.594 0.670 0.750 0.808 0.868 0.741 0.654 0.751 0.777 0.745
alpha 231 232 233 234 235 236 237 238 239 240
beta 232 229 231 238 235 236 235 237 239 243
overlap 0.795 0.783 0.671 0.686 0.601 0.777 0.716 0.739 1.000 0.893
alpha 241 242 243 244 245 246 247 248 249 250
beta 244 241 242 240 247 245 246 249 250 248
overlap 0.794 0.675 0.831 0.991 0.990 0.989 0.981 0.915 0.968 0.896
alpha 251 252 253 254 255 256 257 258 259 260
beta 253 254 251 252 255 256 257 261 260 258
overlap 0.735 0.960 0.990 0.729 0.974 0.780 0.786 0.931 0.798 0.971
alpha 261 262 263 264 265 266 267 268 269 270
beta 259 263 262 264 266 265 271 267 270 268
overlap 0.804 0.778 0.903 0.883 0.703 0.918 0.635 0.954 0.866 0.904
alpha 271 272 273 274 275 276 277 278 279 280
beta 271 272 273 276 273 275 279 277 278 280
overlap 0.672 0.779 0.610 0.695 0.700 0.901 0.799 0.815 0.947 0.945
alpha 281 282 283 284 285 286 287 288 289 290
beta 282 281 284 285 285 287 289 286 288 290
overlap 0.764 0.739 0.749 0.707 0.676 0.651 0.758 0.925 0.826 0.690
alpha 291 292 293 294 295 296 297 298 299 300
beta 293 291 292 295 294 296 297 298 300 300
overlap 0.787 0.961 0.758 0.849 0.867 0.729 1.000 0.975 0.650 0.733
alpha 301 302 303 304 305 306 307 308 309 310
beta 301 302 303 306 305 304 307 310 309 308
overlap 0.831 0.809 0.977 0.742 0.888 0.860 0.702 0.834 0.921 0.889
alpha 311 312 313 314 315 316 317 318 319 320
beta 311 313 314 312 315 317 316 318 320 319
overlap 0.828 0.921 0.935 0.983 0.806 0.763 0.853 0.862 0.825 0.689
alpha 321 322 323 324 325 326 327 328 329 330
beta 321 325 323 322 324 326 327 329 331 330
overlap 0.843 0.822 0.914 0.834 0.767 0.649 0.769 0.716 0.786 0.707
alpha 331 332 333 334 335 336 337 338 339 340
beta 328 333 334 332 339 337 339 336 335 342
overlap 0.833 0.866 0.861 0.743 0.663 0.712 0.697 0.644 0.914 0.697
alpha 341 342 343 344 345 346 347 348 349 350
beta 343 341 340 344 345 346 348 347 349 351
overlap 0.777 0.707 0.745 0.674 0.738 0.815 0.738 0.738 0.793 0.793
alpha 351 352 353 354 355 356 357 358 359 360
beta 350 353 352 354 355 358 357 357 359 360
overlap 0.875 0.944 0.762 0.841 0.947 0.982 0.698 0.711 0.824 0.808
alpha 361 362 363 364 365 366 367 368 369 370
beta 362 361 365 364 363 368 366 367 369 373
overlap 0.841 0.840 0.974 0.987 0.982 0.856 0.828 0.687 0.927 0.635
alpha 371 372 373 374 375 376 377 378 379 380
beta 372 372 371 374 377 375 376 382 380 379
overlap 0.591 0.693 0.713 1.000 0.843 0.828 0.976 0.832 0.921 0.854
alpha 381 382 383 384 385 386 387 388 389 390
beta 381 378 383 385 384 386 387 388 388 390
overlap 0.860 0.736 0.931 0.872 0.868 1.000 0.950 0.705 0.697 1.000
alpha 391 392 393 394 395 396 397 398 399 400
beta 391 394 392 393 395 396 397 399 400 401
overlap 1.000 0.645 0.844 0.799 0.855 0.779 0.829 0.767 0.895 0.577
alpha 401 402 403 404 405 406 407 408 409 410
beta 398 401 403 404 406 405 407 409 410 408
overlap 0.745 0.683 1.000 1.000 0.924 0.861 0.893 0.736 0.748 0.864
alpha 411 412 413 414 415 416
beta 411 413 414 415 415 416
overlap 0.716 0.766 0.802 0.575 0.578 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 20.0200 (Exact = 20.0000)
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 13
No. of electrons : 234
Alpha electrons : 130
Beta electrons : 104
Charge : 0
Spin multiplicity: 27
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 416
number of shells: 156
A Charge density fitting basis will be used.
CD basis - number of functions: 1157
number of shells: 299
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE96 Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
pt 1.35 123 15.0 590
Grid pruning is: on
Number of quadrature shells: 246
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
Smearing applied: 0.10D-02 (hartree)
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
int_init: cando_txs set to always be F
intd_init: cando_txs set to always be F
NWChem DFT Gradient Module
--------------------------
charge = 0.00
wavefunction = open shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 pt -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
2 pt -0.000000 -0.000000 5.053152 0.000000 -0.000000 -0.000160
3 pt 3.656495 -2.656599 2.259838 -0.000116 0.000084 -0.000072
4 pt 4.519677 -0.000000 -2.259838 -0.000144 0.000000 0.000072
5 pt 1.396657 4.298468 -2.259838 -0.000044 -0.000136 0.000072
6 pt -3.656495 -2.656599 -2.259838 0.000116 0.000084 0.000072
7 pt -3.656495 2.656599 -2.259838 0.000116 -0.000084 0.000072
8 pt -1.396657 -4.298468 2.259838 0.000044 0.000136 -0.000072
9 pt 0.000000 0.000000 -5.053152 -0.000000 0.000000 0.000160
10 pt -1.396657 4.298468 2.259838 0.000044 -0.000136 -0.000072
11 pt 3.656495 2.656599 2.259838 -0.000116 -0.000084 -0.000072
12 pt -4.519677 0.000000 2.259838 0.000144 -0.000000 -0.000072
13 pt 1.396657 -4.298468 -2.259838 -0.000044 0.000136 0.000072
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.82 | 0.00 |
----------------------------------------
| WALL | 0.82 | 0.00 |
----------------------------------------
Task times cpu: 176.8s wall: 176.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 47 69
current total bytes 0 0
maximum total bytes 2602752 312124872
maximum total K-bytes 2603 312125
maximum total M-bytes 3 313
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 176.9s wall: 176.9s

4
src/nwdft/scf_dft/dft_densm.F
View file

@ -249,7 +249,7 @@ C 1723 format(' Foccs ',(
endif
endif
c
if(spinset) then
cold if(spinset) then
if(search0) then
noc(1)=nint(ntot(1)*ipol*0.5d0)
if(ipol.eq.2) noc(2)=nint(ntot(2))
@ -257,7 +257,7 @@ c
noc(1)=nocsave(1)
noc(2)=nocsave(2)
endif
endif
cold endif
c
endif ! smear
c

14
src/nwdft/so_dft/dft_scf_so.F
View file

@ -271,6 +271,7 @@ c
c
call ecce_print_module_entry('dft')
dft_scf_so = .false.
lfon_occ=0
nbf_mo = 2*nbf_ao
lmaxov_sv = lmaxov
oprint = util_print('information', print_low)
@ -2366,12 +2367,13 @@ c
go to 1000
4444 format(/,1x,'Determinant Occupancy: ',8(1x,i3,1x))
c
if(fon.and.(ndet.gt.0))then
2002 continue
if(lfon_occ.ne.0)then
if (.not.ma_pop_stack(kfon_occ))
& call errquit('dft_scf: cannot pop stack:lfon_occ',0,MA_ERR)
endif
c
2002 continue
c 2002 continue
if (.not. ga_destroy(g_damp_so(1))) call errquit
& ('dft_scf_so: could not destroy g_damp_so', 0, GA_ERR)
@ -2566,10 +2568,10 @@ c
call ecce_print_module_exit('dft', 'failed')
endif
c
c call ma_summarize_allocated_blocks()
c
if (.not.ma_pop_stack(lrwork))
& call errquit('dft_scf: cannot pop stack:lrwork',0, MA_ERR)
if (.not.ma_pop_stack(lrwork)) then
call ma_summarize_allocated_blocks()
call errquit('dft_scf: cannot pop stack:lrwork',0, MA_ERR)
endif
if (.not.ma_pop_stack(lwork))
& call errquit('dft_scf: cannot pop stack:lwork',0, MA_ERR)
if (.not.ma_pop_stack(lw))

46
src/solvation/cosmo_initialize.F
View file

@ -253,7 +253,7 @@ c
c
do_cosmo_model = DO_COSMO_YK
if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec))
D dielec =78.4d+00 ! default water dielectric
D dielec =78.4d0 ! default water dielectric
cosmo_screen = COSMO_SCREEN_ST
cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations
minbem =2
@ -261,9 +261,9 @@ c
! York-Karplus model
ificos =0
lineq =-1 ! 0: direct solver, 1: iterative solver
rsolv =0.50d+00
zeta =4.50d+00 ! apparently for Lebedev grids zeta=4.9
gammas =1.00d+00 ! full switching, see York, Karplus Eq.86.
rsolv =0.50d0
zeta =4.50d0 ! apparently for Lebedev grids zeta=4.9
gammas =1.00d0 ! full switching, see York, Karplus Eq.86.
swtol =1.00d-04 ! switching tolerance, see York, Karplus
! Eq.62-88.
iangleb =-1
@ -281,24 +281,6 @@ c
minbem =3
maxbem =4
ificos =0
if (dielec.eq.78.4d+00) then
solvname_short = 'h2o'
solvname_long = 'water'
sola = 0.82d0
solb = 0.35d0
solc = 0.d0
solg = 103.62d0
solh = 0.d0
soln = 1.333d0
dielecinf = soln*soln ! n**2 (refractive index squared)
else
sola = -1.d0
solb = -1.d0
solc = -1.d0
solg = -1.d0
solh = -1.d0
soln = -1.d0
end if
endif
c
status = rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo)
@ -321,10 +303,16 @@ c
status = rtdb_get(rtdb,'cosmo:zeta',mt_dbl,1,zeta)
status = rtdb_get(rtdb,'cosmo:gamma_s',mt_dbl,1,gammas)
status = rtdb_get(rtdb,'cosmo:sw_tol',mt_dbl,1,swtol)
if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short))
c solvname_short='unkn'
if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long))
$ solvname_long='unknown'
if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)) then
if(do_cosmo_smd) then
solvname_short='h2o'
else
solvname_short='unkn'
endif
endif
if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long))then
if(.not.do_cosmo_smd) solvname_long='unknown'
endif
status = rtdb_get(rtdb,'cosmo:iangleb',mt_int,1,iangleb)
status = rtdb_get(rtdb,'cosmo:fibonacci',mt_int,1,fibonacci)
status = rtdb_get(rtdb,'cosmo:thomson',mt_int,1,thomson)
@ -360,21 +348,17 @@ c
S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh)
status = status.or.
S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln)
#if 1
if(rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)) then
status=.true.
endif
#endif
endif
c status = status.or.
c S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)
if (solvname_short.eq.'unkn') then
solvname_long='unknown'
else
if(.not.status) then
if(odbug.and.me.eq.0)
& write(luout,*) "calling solv_data for solv:",
S solvname_short,'@',solvname_long,'@'
S solvname_short
if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names
& dielec,dielecinf, ! slow and fast components
& sola,solb,solc,solg,solh,soln,icds)) then

2
src/solvation/solv_data.F
View file

@ -29,7 +29,7 @@ c
& EPS,EPSINF,
& SOLA,SOLB,SOLC,SOLG,SOLH,SOLN)
if(eps.eq.0d0.and.epsinf.eq.0d0) then
write(6,*) ' no data from solv_data'
write(6,*) ' no data from solv_data for',solvname_short
solv_data=.false.
return
endif