diff --git a/QA/tests/python_dplot_orbitals/orbitals.nw b/QA/tests/python_dplot_orbitals/orbitals.nw new file mode 100644 index 0000000000..1f00d4b473 --- /dev/null +++ b/QA/tests/python_dplot_orbitals/orbitals.nw @@ -0,0 +1,55 @@ +## +## Example of how to generate cube file for a range of molecular +## orbitals using python and dplot. +## + +title "Python molecular orbital dplot test" +echo + +start test + +geometry "system" units angstroms nocenter noautoz noautosym + N 0.0 0.0 -0.549 + N 0.0 0.0 0.549 +end + +set geometry "system" + +basis + N library 6-31G* +end + +dft + xc pbe0 +end +task dft energy + +python + +# plot lowest 10 orbitals, i.e, up to LUMO+2 +orbmin = 1 +orbmax = 10 + +orbs = [i for i in range(orbmin, orbmax+1)] # note: +1 since python lists start from 0 + +for iorb in orbs: + fname = "orbital_{0:005d}.cube".format(iorb) # formatting works up to 99999 orbitals + + str = ''' + dplot + title "Molecular Orbital {orb}" + limitxyz + -2.0 2.0 50 + -2.0 2.0 50 + -4.0 4.0 100 + orbitals view; 1; {orb} + spin total + gaussian + output {out} + end + '''.format(orb=iorb, out=fname) + input_parse (str) + dplot () +end + +task python diff --git a/QA/tests/python_dplot_orbitals/orbitals.nwo b/QA/tests/python_dplot_orbitals/orbitals.nwo new file mode 100644 index 0000000000..6bda94c4fe --- /dev/null +++ b/QA/tests/python_dplot_orbitals/orbitals.nwo @@ -0,0 +1,1047 @@ + argument 1 = orbitals.nw + + + +============================== echo of input deck ============================== +## +## Example of how to generate cube file for a range of molecular +## orbitals using python and dplot. +## + +title "Python molecular orbital dplot test" +echo + +start test + +geometry "system" units angstroms nocenter noautoz noautosym + N 0.0 0.0 -0.549 + N 0.0 0.0 0.549 +end + +set geometry "system" + +basis + N library 6-31G* +end + +dft + xc pbe0 +end +task dft energy + +python + +# plot lowest 10 orbitals, i.e, up to LUMO+2 +orbmin = 1 +orbmax = 10 + +orbs = [i for i in range(orbmin, orbmax+1)] # note: +1 since python lists start from 0 + +for iorb in orbs: + fname = "orbital_{0:005d}.cube".format(iorb) # formatting works up to 99999 orbitals + + str = ''' + dplot + title "Molecular Orbital {orb}" + limitxyz + -2.0 2.0 50 + -2.0 2.0 50 + -4.0 4.0 100 + orbitals view; 1; {orb} + spin total + gaussian + output {out} + end + '''.format(orb=iorb, out=fname) + input_parse (str) + dplot () +end + +task python +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + 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 = edge + program = /work/klopata/nwchem/nwchem-dev-local2/bin/LINUX64/nwchem + date = Wed Aug 17 16:53:36 2016 + + compiled = Wed_Aug_17_16:27:47_2016 + source = /work/klopata/nwchem/nwchem-dev-local2 + nwchem branch = Development + nwchem revision = 28241 + ga revision = 10646 + input = orbitals.nw + prefix = test. + data base = ./test.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Python molecular orbital dplot test + ----------------------------------- + + Scaling coordinates for geometry "system" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "system" -> "" + ----------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 N 7.0000 0.00000000 0.00000000 -0.54900000 + 2 N 7.0000 0.00000000 0.00000000 0.54900000 + + Atomic Mass + ----------- + + N 14.003070 + + + Effective nuclear repulsion energy (a.u.) 23.6153781430 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 2 + system + N 0.00000000 0.00000000 -0.54900000 + N 0.00000000 0.00000000 0.54900000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 N | 1 N | 2.07492 | 1.09800 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.17351100E+03 0.001835 + 1 S 6.27457900E+02 0.013995 + 1 S 1.42902100E+02 0.068587 + 1 S 4.02343300E+01 0.232241 + 1 S 1.28202100E+01 0.469070 + 1 S 4.39043700E+00 0.360455 + + 2 S 1.16263580E+01 -0.114961 + 2 S 2.71628000E+00 -0.169118 + 2 S 7.72218000E-01 1.145852 + + 3 P 1.16263580E+01 0.067580 + 3 P 2.71628000E+00 0.323907 + 3 P 7.72218000E-01 0.740895 + + 4 S 2.12031300E-01 1.000000 + + 5 P 2.12031300E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N 6-31G* 6 15 3s2p1d + + + + NWChem DFT Module + ----------------- + + + Python molecular orbital dplot test + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N 6-31G* 6 15 3s2p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 30 + number of shells: 12 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE0 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 0.750 + 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. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + Grid pruning is: on + Number of quadrature shells: 98 + 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 30 iters 30 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 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -108.58747649 + + Non-variational initial energy + ------------------------------ + + Total energy = -109.093910 + 1-e energy = -193.880762 + 2-e energy = 61.171474 + HOMO = -0.423369 + LUMO = 0.030424 + + Time after variat. SCF: 0.0 + Time prior to 1st pass: 0.0 + + #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./test.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 806327 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./test.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 4300064 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.91 12912900 + Stack Space remaining (MW): 13.11 13106916 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -109.3844884468 -1.33D+02 1.14D-02 1.81D-01 0.1 + d= 0,ls=0.0,diis 2 -109.3968911531 -1.24D-02 4.64D-03 2.96D-02 0.1 + d= 0,ls=0.0,diis 3 -109.4000916002 -3.20D-03 8.15D-04 1.26D-03 0.1 + d= 0,ls=0.0,diis 4 -109.4002390429 -1.47D-04 2.02D-05 3.48D-07 0.1 + Resetting Diis + d= 0,ls=0.0,diis 5 -109.4002390879 -4.49D-08 1.82D-06 6.71D-09 0.2 + + + Total DFT energy = -109.400239087885 + One electron energy = -194.427198856299 + Coulomb energy = 74.969753249828 + Exchange-Corr. energy = -13.558171624388 + Nuclear repulsion energy = 23.615378142974 + + Numeric. integr. density = 14.000000572806 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.450538D+01 + MO Center= -3.3D-18, 1.2D-17, -2.0D-09, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702136 1 N s 16 0.702136 2 N s + + Vector 2 Occ=2.000000D+00 E=-1.450351D+01 + MO Center= -4.7D-17, -3.4D-18, 2.0D-09, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702369 1 N s 16 -0.702369 2 N s + + Vector 3 Occ=2.000000D+00 E=-1.154505D+00 + MO Center= -1.9D-16, 1.3D-16, -3.1D-12, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.337844 1 N s 17 0.337844 2 N s + 5 0.227839 1 N pz 20 -0.227839 2 N pz + 6 0.186482 1 N s 21 0.186482 2 N s + 1 -0.160224 1 N s 16 -0.160224 2 N s + 9 0.033472 1 N pz 24 -0.033472 2 N pz + + Vector 4 Occ=2.000000D+00 E=-5.683079D-01 + MO Center= 1.7D-16, 2.0D-17, -2.4D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.530252 1 N s 21 -0.530252 2 N s + 2 0.334358 1 N s 17 -0.334358 2 N s + 5 -0.212644 1 N pz 20 -0.212644 2 N pz + 1 -0.150973 1 N s 16 0.150973 2 N s + 9 -0.061620 1 N pz 24 -0.061620 2 N pz + + Vector 5 Occ=2.000000D+00 E=-4.775208D-01 + MO Center= 3.6D-16, 6.1D-16, -5.0D-12, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.333809 1 N py 19 0.333809 2 N py + 3 0.304525 1 N px 18 0.304525 2 N px + 8 0.172984 1 N py 23 0.172984 2 N py + 7 0.157809 1 N px 22 0.157809 2 N px + 14 0.052120 1 N dyz 29 -0.052120 2 N dyz + + Vector 6 Occ=2.000000D+00 E=-4.775208D-01 + MO Center= 3.9D-16, -3.2D-16, -5.0D-12, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.333809 1 N px 18 0.333809 2 N px + 4 -0.304525 1 N py 19 -0.304525 2 N py + 7 0.172984 1 N px 22 0.172984 2 N px + 8 -0.157809 1 N py 23 -0.157809 2 N py + 12 0.052120 1 N dxz 27 -0.052120 2 N dxz + + Vector 7 Occ=2.000000D+00 E=-4.385453D-01 + MO Center= -8.1D-16, -1.6D-16, 2.5D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.458264 1 N pz 20 -0.458264 2 N pz + 6 -0.338115 1 N s 21 -0.338115 2 N s + 9 0.197563 1 N pz 24 -0.197563 2 N pz + 2 -0.104788 1 N s 17 -0.104788 2 N s + 1 0.057830 1 N s 16 0.057830 2 N s + + Vector 8 Occ=0.000000D+00 E=-8.694365D-03 + MO Center= 8.1D-17, -1.2D-17, 4.8D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.556764 1 N py 23 -0.556764 2 N py + 4 0.485475 1 N py 19 -0.485475 2 N py + 7 0.134152 1 N px 22 -0.134152 2 N px + 3 0.116975 1 N px 18 -0.116975 2 N px + + Vector 9 Occ=0.000000D+00 E=-8.694365D-03 + MO Center= -1.6D-16, 1.6D-16, 4.8D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.556764 1 N px 22 -0.556764 2 N px + 3 0.485475 1 N px 18 -0.485475 2 N px + 8 -0.134152 1 N py 23 0.134152 2 N py + 4 -0.116975 1 N py 19 0.116975 2 N py + + Vector 10 Occ=0.000000D+00 E= 4.320028D-01 + MO Center= 2.2D-16, 4.7D-17, -9.3D-12, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.938632 1 N s 21 -3.938632 2 N s + 9 2.617448 1 N pz 24 2.617448 2 N pz + 2 0.241882 1 N s 17 -0.241882 2 N s + 5 0.113570 1 N pz 20 0.113570 2 N pz + 1 -0.098226 1 N s 16 0.098226 2 N s + + Vector 11 Occ=0.000000D+00 E= 6.044618D-01 + MO Center= -5.9D-15, 2.2D-17, -3.5D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.875028 1 N pz 24 -0.875028 2 N pz + 2 -0.493230 1 N s 17 -0.493230 2 N s + 6 0.357398 1 N s 21 0.357398 2 N s + 5 -0.342438 1 N pz 20 0.342438 2 N pz + 15 -0.162729 1 N dzz 30 -0.162729 2 N dzz + + Vector 12 Occ=0.000000D+00 E= 6.274167D-01 + MO Center= 4.8D-15, -1.3D-14, -1.7D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.592223 1 N py 19 0.592223 2 N py + 8 -0.588963 1 N py 23 -0.588963 2 N py + 3 -0.214966 1 N px 18 -0.214966 2 N px + 7 0.213783 1 N px 22 0.213783 2 N px + 14 0.141441 1 N dyz 29 -0.141441 2 N dyz + + Vector 13 Occ=0.000000D+00 E= 6.274167D-01 + MO Center= 3.7D-15, 1.4D-15, -1.7D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.592223 1 N px 18 0.592223 2 N px + 7 -0.588963 1 N px 22 -0.588963 2 N px + 4 0.214966 1 N py 19 0.214966 2 N py + 8 -0.213783 1 N py 23 -0.213783 2 N py + 12 0.141441 1 N dxz 27 -0.141441 2 N dxz + + Vector 14 Occ=0.000000D+00 E= 6.598215D-01 + MO Center= -2.4D-15, 1.2D-14, 3.5D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.023382 1 N s 21 1.023382 2 N s + 2 -0.707618 1 N s 17 -0.707618 2 N s + 9 -0.424279 1 N pz 24 0.424279 2 N pz + 5 0.394165 1 N pz 20 -0.394165 2 N pz + 15 -0.167799 1 N dzz 30 -0.167799 2 N dzz + + Vector 15 Occ=0.000000D+00 E= 7.783612D-01 + MO Center= 4.7D-16, 2.4D-15, 1.6D-11, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.197073 1 N py 23 -1.197073 2 N py + 4 -0.677196 1 N py 19 0.677196 2 N py + 7 0.228775 1 N px 22 -0.228775 2 N px + 3 -0.129420 1 N px 18 0.129420 2 N px + 14 0.085081 1 N dyz 29 0.085081 2 N dyz + + Vector 16 Occ=0.000000D+00 E= 7.783612D-01 + MO Center= -7.3D-17, 5.5D-17, 1.6D-11, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.197073 1 N px 22 -1.197073 2 N px + 3 -0.677196 1 N px 18 0.677196 2 N px + 8 -0.228775 1 N py 23 0.228775 2 N py + 4 0.129420 1 N py 19 -0.129420 2 N py + 12 0.085081 1 N dxz 27 0.085081 2 N dxz + + Vector 17 Occ=0.000000D+00 E= 8.193146D-01 + MO Center= -9.0D-16, -2.4D-15, 1.1D-11, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.414450 1 N s 21 -1.414450 2 N s + 5 0.714157 1 N pz 20 0.714157 2 N pz + 15 -0.327139 1 N dzz 30 0.327139 2 N dzz + 2 -0.269617 1 N s 17 0.269617 2 N s + 1 -0.067568 1 N s 16 0.067568 2 N s + + Vector 18 Occ=0.000000D+00 E= 1.265980D+00 + MO Center= 3.4D-16, 2.2D-17, 1.9D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 7.005422 1 N s 21 -7.005422 2 N s + 9 3.167007 1 N pz 24 3.167007 2 N pz + 2 -1.267710 1 N s 17 1.267710 2 N s + 5 -0.289327 1 N pz 20 -0.289327 2 N pz + 10 -0.236607 1 N dxx 13 -0.236607 1 N dyy + + Vector 19 Occ=0.000000D+00 E= 1.452735D+00 + MO Center= -4.1D-16, 7.4D-19, -4.7D-12, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.128097 1 N dxy 26 1.128097 2 N dxy + + Vector 20 Occ=0.000000D+00 E= 1.452735D+00 + MO Center= -2.4D-16, -1.7D-16, -4.7D-12, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.564048 1 N dxx 13 -0.564048 1 N dyy + 25 0.564048 2 N dxx 28 -0.564048 2 N dyy + + Vector 21 Occ=0.000000D+00 E= 1.563690D+00 + MO Center= 2.5D-16, -8.6D-18, -1.4D-12, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.961552 1 N dxz 27 -0.961552 2 N dxz + 14 -0.387767 1 N dyz 29 0.387767 2 N dyz + 3 -0.251444 1 N px 18 -0.251444 2 N px + 4 0.101400 1 N py 19 0.101400 2 N py + 7 0.055858 1 N px 22 0.055858 2 N px + + Vector 22 Occ=0.000000D+00 E= 1.563690D+00 + MO Center= 2.0D-16, 4.7D-16, -1.4D-12, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.961552 1 N dyz 29 -0.961552 2 N dyz + 12 0.387767 1 N dxz 27 -0.387767 2 N dxz + 4 -0.251444 1 N py 19 -0.251444 2 N py + 3 -0.101400 1 N px 18 -0.101400 2 N px + 8 0.055858 1 N py 23 0.055858 2 N py + + Vector 23 Occ=0.000000D+00 E= 1.952629D+00 + MO Center= -2.9D-16, 8.1D-17, 4.7D-12, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.351423 1 N dxy 26 -1.351423 2 N dxy + + Vector 24 Occ=0.000000D+00 E= 1.952629D+00 + MO Center= -1.5D-16, -2.1D-16, 4.7D-12, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.675712 1 N dxx 13 -0.675712 1 N dyy + 25 -0.675712 2 N dxx 28 0.675712 2 N dyy + + Vector 25 Occ=0.000000D+00 E= 2.426407D+00 + MO Center= 2.1D-16, 1.5D-16, 1.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.670019 1 N dxx 13 0.670019 1 N dyy + 25 0.670019 2 N dxx 28 0.670019 2 N dyy + 9 -0.572634 1 N pz 24 0.572634 2 N pz + 15 -0.563351 1 N dzz 30 -0.563351 2 N dzz + 6 -0.531450 1 N s 21 -0.531450 2 N s + + Vector 26 Occ=0.000000D+00 E= 2.614245D+00 + MO Center= -1.9D-15, -3.0D-16, 2.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.905822 1 N dxz 27 1.905822 2 N dxz + 7 0.481626 1 N px 22 -0.481626 2 N px + 14 0.324207 1 N dyz 29 0.324207 2 N dyz + 3 0.243006 1 N px 18 -0.243006 2 N px + 8 0.081931 1 N py 23 -0.081931 2 N py + + Vector 27 Occ=0.000000D+00 E= 2.614245D+00 + MO Center= 1.7D-16, -5.6D-16, 2.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.905822 1 N dyz 29 1.905822 2 N dyz + 8 0.481626 1 N py 23 -0.481626 2 N py + 12 -0.324207 1 N dxz 27 -0.324207 2 N dxz + 4 0.243006 1 N py 19 -0.243006 2 N py + 7 -0.081931 1 N px 22 0.081931 2 N px + + Vector 28 Occ=0.000000D+00 E= 2.860296D+00 + MO Center= 7.0D-16, 7.7D-16, -1.0D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.250802 1 N s 21 -3.250802 2 N s + 9 1.724442 1 N pz 24 1.724442 2 N pz + 15 1.338855 1 N dzz 30 -1.338855 2 N dzz + 5 1.114409 1 N pz 20 1.114409 2 N pz + 10 -0.503902 1 N dxx 13 -0.503902 1 N dyy + + Vector 29 Occ=0.000000D+00 E= 3.318351D+00 + MO Center= -1.3D-16, -2.2D-16, 8.4D-12, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.284716 1 N s 17 1.284716 2 N s + 15 -1.101501 1 N dzz 30 -1.101501 2 N dzz + 6 0.814016 1 N s 21 0.814016 2 N s + 10 -0.792886 1 N dxx 13 -0.792886 1 N dyy + 25 -0.792886 2 N dxx 28 -0.792886 2 N dyy + + Vector 30 Occ=0.000000D+00 E= 3.626311D+00 + MO Center= 1.1D-15, -4.1D-16, 5.1D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.003822 1 N s 21 -4.003822 2 N s + 9 1.253310 1 N pz 24 1.253310 2 N pz + 15 -1.201103 1 N dzz 30 1.201103 2 N dzz + 10 -1.080035 1 N dxx 13 -1.080035 1 N dyy + 25 1.080035 2 N dxx 28 1.080035 2 N dyy + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 30.143634550169 0.000000000000 0.000000000000 + 0.000000000000 30.143634550169 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -7.466498 -3.733249 -3.733249 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.466498 -3.733249 -3.733249 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -8.608677 -11.838595 -11.838595 15.068513 + + + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem Python program + --------------------- + + +# plot lowest 10 orbitals, i.e, up to LUMO+2 +orbmin = 1 +orbmax = 10 + +orbs = [i for i in range(orbmin, orbmax+1)] # note: +1 since python lists start from 0 + +for iorb in orbs: + fname = "orbital_{0:005d}.cube".format(iorb) # formatting works up to 99999 orbitals + + str = ''' + dplot + title "Molecular Orbital {orb}" + limitxyz + -2.0 2.0 50 + -2.0 2.0 50 + -4.0 4.0 100 + orbitals view; 1; {orb} + spin total + gaussian + output {out} + end + '''.format(orb=iorb, out=fname) + input_parse (str) + dplot () + + + + NWChem Input Module + ------------------- + + + File vec is ./test.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -3.77945 3.77945 50 +Y -3.77945 3.77945 50 +Z -7.55891 7.55891 100 + + Total number of grid points = 262701 + + 1-st set of MOs : ./test.movecs + Output is written to : orbital_00001.cube + Type of picture : ORBITAL VIEW + Format used : Gaussian9x Cube + Spin : ALPHA + The orbital 1 is plotted + max element 6.0317437628113488 + + + NWChem Input Module + ------------------- + + + File vec is ./test.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -3.77945 3.77945 50 +Y -3.77945 3.77945 50 +Z -7.55891 7.55891 100 + + Total number of grid points = 262701 + + 1-st set of MOs : ./test.movecs + Output is written to : orbital_00002.cube + Type of picture : ORBITAL VIEW + Format used : Gaussian9x Cube + Spin : ALPHA + The orbital 2 is plotted + max element 6.0335863709809923 + + + NWChem Input Module + ------------------- + + + File vec is ./test.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -3.77945 3.77945 50 +Y -3.77945 3.77945 50 +Z -7.55891 7.55891 100 + + Total number of grid points = 262701 + + 1-st set of MOs : ./test.movecs + Output is written to : orbital_00003.cube + Type of picture : ORBITAL VIEW + Format used : Gaussian9x Cube + Spin : ALPHA + The orbital 3 is plotted + max element 1.3433717329403378 + + + NWChem Input Module + ------------------- + + + File vec is ./test.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -3.77945 3.77945 50 +Y -3.77945 3.77945 50 +Z -7.55891 7.55891 100 + + Total number of grid points = 262701 + + 1-st set of MOs : ./test.movecs + Output is written to : orbital_00004.cube + Type of picture : ORBITAL VIEW + Format used : Gaussian9x Cube + Spin : ALPHA + The orbital 4 is plotted + max element 1.2195328662850116 + + + NWChem Input Module + ------------------- + + + File vec is ./test.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -3.77945 3.77945 50 +Y -3.77945 3.77945 50 +Z -7.55891 7.55891 100 + + Total number of grid points = 262701 + + 1-st set of MOs : ./test.movecs + Output is written to : orbital_00005.cube + Type of picture : ORBITAL VIEW + Format used : Gaussian9x Cube + Spin : ALPHA + The orbital 5 is plotted + max element 0.39738698217146201 + + + NWChem Input Module + ------------------- + + + File vec is ./test.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -3.77945 3.77945 50 +Y -3.77945 3.77945 50 +Z -7.55891 7.55891 100 + + Total number of grid points = 262701 + + 1-st set of MOs : ./test.movecs + Output is written to : orbital_00006.cube + Type of picture : ORBITAL VIEW + Format used : Gaussian9x Cube + Spin : ALPHA + The orbital 6 is plotted + max element 0.39738698217146062 + + + NWChem Input Module + ------------------- + + + File vec is ./test.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -3.77945 3.77945 50 +Y -3.77945 3.77945 50 +Z -7.55891 7.55891 100 + + Total number of grid points = 262701 + + 1-st set of MOs : ./test.movecs + Output is written to : orbital_00007.cube + Type of picture : ORBITAL VIEW + Format used : Gaussian9x Cube + Spin : ALPHA + The orbital 7 is plotted + max element 0.44984875660666634 + + + NWChem Input Module + ------------------- + + + File vec is ./test.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -3.77945 3.77945 50 +Y -3.77945 3.77945 50 +Z -7.55891 7.55891 100 + + Total number of grid points = 262701 + + 1-st set of MOs : ./test.movecs + Output is written to : orbital_00008.cube + Type of picture : ORBITAL VIEW + Format used : Gaussian9x Cube + Spin : ALPHA + The orbital 8 is plotted + max element 0.42040189259866689 + + + NWChem Input Module + ------------------- + + + File vec is ./test.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -3.77945 3.77945 50 +Y -3.77945 3.77945 50 +Z -7.55891 7.55891 100 + + Total number of grid points = 262701 + + 1-st set of MOs : ./test.movecs + Output is written to : orbital_00009.cube + Type of picture : ORBITAL VIEW + Format used : Gaussian9x Cube + Spin : ALPHA + The orbital 9 is plotted + max element 0.42040189259866745 + + + NWChem Input Module + ------------------- + + + File vec is ./test.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -3.77945 3.77945 50 +Y -3.77945 3.77945 50 +Z -7.55891 7.55891 100 + + Total number of grid points = 262701 + + 1-st set of MOs : ./test.movecs + Output is written to : orbital_00010.cube + Type of picture : ORBITAL VIEW + Format used : Gaussian9x Cube + Spin : ALPHA + The orbital 10 is plotted + max element 0.81904606938723534 + + Task times cpu: 2.2s wall: 2.2s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 120 120 7101 645 255 0 0 741 +number of processes/call 1.97e+00 1.58e+00 1.55e+00 0.00e+00 0.00e+00 +bytes total: 3.15e+06 3.53e+05 7.88e+05 0.00e+00 0.00e+00 5.93e+03 +bytes remote: 1.77e+06 1.71e+05 4.76e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 65280 bytes + +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 21 51 + current total bytes 0 0 + maximum total bytes 1553896 22510888 + maximum total K-bytes 1554 22511 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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. Williamson, R. J. Harrison, + J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 2.4s wall: 3.4s