diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 39dcb60f47..c586d8e87d 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -738,6 +738,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np cosmo_h2cco2_opt let "myexit+=$?" +./runtests.mpi.unix procs $np rt_tddft_dplot +let "myexit+=$?" if [[ "$what" != "flaky" ]]; then echo echo "the number of failed tests is" $myexit diff --git a/QA/tests/rt_tddft_dplot/rt_tddft_dplot.nw b/QA/tests/rt_tddft_dplot/rt_tddft_dplot.nw new file mode 100644 index 0000000000..8724f95f1c --- /dev/null +++ b/QA/tests/rt_tddft_dplot/rt_tddft_dplot.nw @@ -0,0 +1,53 @@ + +echo +start both + +geometry "system" noautosym + O 0.00000000 -0.00001441 -0.34824012 + H -0.00000000 0.76001092 -0.93285191 + H 0.00000000 -0.75999650 -0.93290797 +end +set geometry "system" + +basis spherical + * library 6-31G +end + +dft + xc pbe0 +end + +task dft energy + +dplot + gaussian + limitxyz + -10 10 101 + -10 10 101 + -10 10 101 +end + +rt_tddft + dt 0.2 + tmax 0.6 + tag "driver" + field "driver" + type gaussian + polarization z + frequency 0.3768 + center 393.3 + width 64.8 + max 0.0001 + end + + visualization + tstart 0.0 + tend 0.6 + treference 0.0 + dplot + end + + excite "system" with "driver" +end + +task dft rt_tddft diff --git a/QA/tests/rt_tddft_dplot/rt_tddft_dplot.out b/QA/tests/rt_tddft_dplot/rt_tddft_dplot.out new file mode 100644 index 0000000000..0358ec5b61 --- /dev/null +++ b/QA/tests/rt_tddft_dplot/rt_tddft_dplot.out @@ -0,0 +1,1035 @@ + argument 1 = /data/edo/nwchem/nwchem-socketpoller//QA/tests/rt_tddft_dplot/rt_tddft_dplot.nw + NWChem w/ OpenMP: maximum threads = 2 + + + +============================== echo of input deck ============================== + +echo +start both + +geometry "system" noautosym + O 0.00000000 -0.00001441 -0.34824012 + H -0.00000000 0.76001092 -0.93285191 + H 0.00000000 -0.75999650 -0.93290797 +end +set geometry "system" + +basis spherical + * library 6-31G +end + +dft + xc pbe0 +end + +task dft energy + +dplot + gaussian + limitxyz + -10 10 101 + -10 10 101 + -10 10 101 +end + +rt_tddft + dt 0.2 + tmax 0.6 + tag "driver" + field "driver" + type gaussian + polarization z + frequency 0.3768 + center 393.3 + width 64.8 + max 0.0001 + end + + visualization + tstart 0.0 + tend 0.6 + treference 0.0 + dplot + end + + excite "system" with "driver" +end + +task dft rt_tddft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + 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 = mica + program = /data/edo/nwchem/nwchem-socketpoller//bin/LINUX64/nwchem + date = Thu Sep 25 10:04:17 2025 + + compiled = Thu_Sep_25_09:51:31_2025 + source = /data/edo/nwchem/nwchem-socketpoller/ + nwchem branch = 7.2.3 + nwchem revision = v7.2.0-beta1-1491-ga8c42a6c7a + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem-socketpoller//QA/tests/rt_tddft_dplot/rt_tddft_dplot.nw + prefix = both. + data base = ./both.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "system" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "system" -> "" + ----------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.00000432 0.11692796 + 2 H 1.0000 0.00000000 0.76002101 -0.46768383 + 3 H 1.0000 0.00000000 -0.75998641 -0.46773989 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1782628739 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 0.95886 + 2 Stretch 1 3 0.95886 + 3 Bend 2 1 3 104.86077 + + + XYZ format geometry + ------------------- + 3 + system + O 0.00000000 -0.00000432 0.11692796 + H 0.00000000 0.76002101 -0.46768383 + H 0.00000000 -0.75998641 -0.46773989 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.81198 | 0.95886 + 3 H | 1 O | 1.81198 | 0.95886 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.86 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G on all atoms + + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + Caching 1-el integrals + + 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: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 13 + number of shells: 9 + 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. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + 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 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.75081731 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.915907 + 1-e energy = -121.707269 + 2-e energy = 36.613100 + HOMO = -0.468530 + LUMO = 0.115869 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir + + #quartets = 1.035D+03 #integrals = 2.447D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./both.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 642860 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Local filesystem for scratch_dir + + Grid_pts file = ./both.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 3428314 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.93 25930498 + Stack Space remaining (MW): 26.21 26214172 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.2620720391 -8.54D+01 5.17D-02 3.54D-01 0.4 + d= 0,ls=0.0,diis 2 -76.2625292635 -4.57D-04 2.56D-02 4.21D-01 0.6 + d= 0,ls=0.0,diis 3 -76.3007556296 -3.82D-02 2.40D-03 4.88D-03 0.7 + d= 0,ls=0.0,diis 4 -76.3011951253 -4.39D-04 8.18D-05 1.75D-06 0.8 + d= 0,ls=0.0,diis 5 -76.3011953681 -2.43D-07 1.12D-05 8.45D-09 0.9 + d= 0,ls=0.0,diis 6 -76.3011953702 -2.10D-09 1.07D-06 1.02D-10 1.0 + + + Total DFT energy = -76.301195370235 + One electron energy = -123.004765155644 + Coulomb energy = 46.797780880318 + Exchange-Corr. energy = -9.272473968831 + Nuclear repulsion energy = 9.178262873922 + + Numeric. integr. density = 10.000001469155 + + Total iterative time = 0.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.920603D+01 + MO Center= -7.8D-14, -4.3D-06, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995134 1 O s 2 0.027204 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.044270D+00 + MO Center= 1.4D-11, 3.9D-06, -1.1D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.462263 1 O s 6 0.457570 1 O s + 1 -0.209666 1 O s 10 0.149463 2 H s + 12 0.149463 3 H s 5 -0.147947 1 O pz + 9 -0.071689 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.440572D-01 + MO Center= 5.0D-20, 4.0D-06, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514907 1 O py 10 0.267158 2 H s + 12 -0.267158 3 H s 8 0.243230 1 O py + 11 0.139469 2 H s 13 -0.139469 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.700791D-01 + MO Center= 2.2D-11, -8.9D-06, 2.4D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.544876 1 O pz 9 0.383367 1 O pz + 6 0.361024 1 O s 2 0.200240 1 O s + 10 -0.141485 2 H s 12 -0.141485 3 H s + 11 -0.098216 2 H s 13 -0.098216 3 H s + 1 -0.088797 1 O s + + Vector 5 Occ=2.000000D+00 E=-3.054574D-01 + MO Center= -4.1D-11, -4.3D-06, 1.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.642801 1 O px 7 0.508726 1 O px + + Vector 6 Occ=0.000000D+00 E= 7.486885D-02 + MO Center= -3.8D-13, 2.2D-05, -5.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.098249 1 O s 11 -0.940627 2 H s + 13 -0.940627 3 H s 9 -0.444622 1 O pz + 5 -0.284442 1 O pz 2 0.153321 1 O s + 10 -0.098618 2 H s 12 -0.098618 3 H s + 1 -0.088308 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.647925D-01 + MO Center= -5.9D-19, 2.0D-05, -5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.292228 2 H s 13 -1.292228 3 H s + 8 -0.763521 1 O py 4 -0.411706 1 O py + 10 0.098422 2 H s 12 -0.098422 3 H s + + Vector 8 Occ=0.000000D+00 E= 8.358972D-01 + MO Center= -1.2D-17, 7.9D-06, -1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.975566 2 H s 12 -0.975565 3 H s + 11 -0.653112 2 H s 13 0.653111 3 H s + 8 -0.553382 1 O py 4 -0.186705 1 O py + + Vector 9 Occ=0.000000D+00 E= 9.042336D-01 + MO Center= 4.1D-11, 6.6D-06, -2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776397 1 O pz 10 0.720945 2 H s + 12 0.720946 3 H s 11 -0.592648 2 H s + 13 -0.592649 3 H s 9 -0.475754 1 O pz + 6 0.267466 1 O s 2 -0.187287 1 O s + 1 0.033463 1 O s + + Vector 10 Occ=0.000000D+00 E= 9.158085D-01 + MO Center= -6.0D-11, -4.3D-06, 1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.037904 1 O px 3 0.960652 1 O px + + Vector 11 Occ=0.000000D+00 E= 9.795479D-01 + MO Center= 7.0D-12, -5.0D-06, 1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.121038 1 O pz 10 0.675778 2 H s + 12 0.675778 3 H s 5 -0.583575 1 O pz + 2 -0.475047 1 O s 11 -0.177584 2 H s + 13 -0.177584 3 H s 6 0.088207 1 O s + 1 0.078423 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.096754D+00 + MO Center= 2.8D-18, -4.1D-06, 1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.658675 1 O py 4 -0.990767 1 O py + 11 -0.932638 2 H s 13 0.932638 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.440327D+00 + MO Center= 1.6D-11, 8.0D-06, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.777191 1 O s 2 -1.669191 1 O s + 9 -0.861579 1 O pz 11 -0.626393 2 H s + 13 -0.626393 3 H s 10 -0.472707 2 H s + 12 -0.472707 3 H s 5 0.177405 1 O pz + 1 0.054068 1 O s + + + center of mass + -------------- + x = 0.00000000 y = -0.00000360 z = 0.09731722 + + moments of inertia (a.u.) + ------------------ + 6.342577894564 0.000000000000 0.000000000000 + 0.000000000000 2.184963385719 -0.000072538621 + 0.000000000000 -0.000072538621 4.157614508845 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000036 0.000018 0.000018 -0.000000 + 1 0 0 1 -0.984589 -0.492295 -0.492295 0.000000 + + 2 2 0 0 -5.342163 -2.671082 -2.671082 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 -3.159437 -3.642386 -3.642386 4.125334 + 2 0 1 1 0.000052 -0.000014 -0.000014 0.000080 + 2 0 0 2 -4.575131 -3.264048 -3.264048 1.952965 + + + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + + NWChem Real-Time TDDFT Module + ----------------------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The DFT is already converged + + Total DFT energy = -76.301195370235 + + Caching 1-el integrals + + 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: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 13 + number of shells: 9 + 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. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + 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 + + + ************************* + * Closed-shell RT-TDDFT * + ************************* + + +****************************** WARNING ****************************** + Schwartz screening tolerance is similar to the Magnus interpolation + tolerance--this may cause problems with convergence. If + so, try loosening tol_interpol. +********************************************************************* + + + + Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom. + ----------------------------------------------------------------------------------------- + *system 3 (100% ) 13 (100% ) 10.00 0.00 -0.00 0.00 + +=============== Geometry Initialization =============== + Active geometry: "system" + No linear dependencies + Number of atomic orbitals = 13 + Number of molecular orbitals = 13 +======================================================= + + + + System parameters + ----------------- + No. atoms : 3 + Wavefunction type : restricted + No. alpha electrons : 5 + No. beta electrons : 5 + Total no. electrons : 10 + System charge : 0 + + + 2e integrals + ------------ + tol2e for real part of Fock matrix: 1.0000E-08 + tol2e for imag part of Fock matrix: 1.0000E-10 + + + Propagation parameters + ---------------------- + End time (tmax) : 6.0000E-01 au = 1.4513E-02 fs + Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs + No. time steps (nt) : 4 + Progagation method : 2nd order Magnus w/ self-consistent interpolation + Exponentiation method : Adaptive contractive power series + + + Tolerances + ---------- + Zero / comparison / check tolerance : 1.0000E-08 + Series convergence tolerance : 1.0000E-10 + Interpolation convergence tolerance : 1.0000E-07 + Reqd no. zero terms in series : 3 + Reqd no. zero terms in interpolation : 1 + + + Output and checking parameters + ------------------------------ + Quantites to print : messages, dipole, field, energy, + No. print points : 4 (once every 1 time steps) + No. checks : 4 (once every 1 time steps) + No. restart points : 4 (once every 1 time steps) + Checking level : 1 (checkpoints only) + Profiling : No + + + Dipole and quadrupole matrices + ------------------------------ + Center of mass = ( 0.0000E+00, -3.5988E-06, 9.7317E-02) + norm[D_x] = 9.6224E-01 + norm[D_y] = 1.4362E+00 + norm[D_z] = 9.6224E-01 + norm[Q_xx] = 2.7777E+00 + norm[Q_xy] = 9.2591E-01 + norm[Q_xz] = 9.2591E-01 + norm[Q_yy] = 3.6129E+00 + norm[Q_yz] = 1.2694E+00 + norm[Q_zz] = 2.8265E+00 + + + Applied fields + -------------- + + "driver" + Type : gaussian + Polarization : z + Field maximum : 1.0000E-04 au = 5.1421E-02 V/nm + + + Excitation rules + ---------------- + Excite geometry "system" with "driver" + + + Closed shell propagation + ------------------------ + +****************************** WARNING ****************************** + Starting movecs not specified--trying SCF output: + ./both.movecs +********************************************************************* + + File name : ./both.movecs + Job title : + Basis set name : ao basis + SCF type : dft + Atomic orbitals : 13 + Molecular orbitals : 13 + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 2.00 -1.92060300E+01 + 2 2.00 -1.04426983E+00 + 3 2.00 -5.44057243E-01 + 4 2.00 -3.70079120E-01 + 5 2.00 -3.05457402E-01 + 6 0.00 7.48688501E-02 + 7 0.00 1.64792519E-01 + 8 0.00 8.35897151E-01 + 9 0.00 9.04233629E-01 + 10 0.00 9.15808490E-01 + 11 0.00 9.79547907E-01 + 12 0.00 1.09675391E+00 + 13 0.00 1.44032662E+00 + + Local filesystem for scratch_dir + + #quartets = 1.035D+03 #integrals = 2.447D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./both.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 642860 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Local filesystem for scratch_dir + + Grid_pts file = ./both.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 3428314 + +driver 0.00000 ### Propagation started ### +driver 0.00000 ### Checks passed ### +driver 0.00000 ### Saved density matrix snapshot ### +driver 0.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +driver 0.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +driver 0.00000 9.178262873922E+000 # Enuc +driver 0.00000 -1.230047529813E+002 # Ecore +driver 0.00000 4.679776709671E+001 # Ecoul +driver 0.00000 -9.272472359304E+000 # Exc(1) +driver 0.00000 0.000000000000E+000 # Exc(2) +driver 0.00000 -7.630119536996E+001 # Etot +driver 0.00000 -2.842170943040E-014 # Eadded +driver 0.00000 1.820081749598E-011 3.635853434938E-005 -9.845893639607E-001 # Dipole moment [system] +driver 0.00000 ### Saved restart file ### +driver 0.00000 6.451061906887E-012 # Magnus interpol (matrix 1 of 1) +driver 0.00000 2 # Magnus total interpolations +driver 0.20000 ### Checks passed ### +driver 0.20000 ### Saved density matrix snapshot ### +driver 0.20000 0.000000000000E+000 0.000000000000E+000 7.683504348857E-014 # Applied E-field [system] (alpha spin) +driver 0.20000 0.000000000000E+000 0.000000000000E+000 7.683504348857E-014 # Applied E-field [system] (beta spin) +driver 0.20000 9.178262873922E+000 # Enuc +driver 0.20000 -1.230047528219E+002 # Ecore +driver 0.20000 4.679776691432E+001 # Ecoul +driver 0.20000 -9.272472336313E+000 # Exc(1) +driver 0.20000 0.000000000000E+000 # Exc(2) +driver 0.20000 -7.630119536996E+001 # Etot +driver 0.20000 4.689582056017E-012 # Eadded +driver 0.20000 1.912577965195E-011 3.635853847054E-005 -9.845893561210E-001 # Dipole moment [system] +driver 0.20000 ### Saved restart file ### +driver 0.20000 5.688338688969E-012 # Magnus interpol (matrix 1 of 1) +driver 0.20000 2 # Magnus total interpolations +driver 0.40000 ### Checks passed ### +driver 0.40000 ### Saved density matrix snapshot ### +driver 0.40000 0.000000000000E+000 0.000000000000E+000 1.561292702766E-013 # Applied E-field [system] (alpha spin) +driver 0.40000 0.000000000000E+000 0.000000000000E+000 1.561292702766E-013 # Applied E-field [system] (beta spin) +driver 0.40000 9.178262873922E+000 # Enuc +driver 0.40000 -1.230047523795E+002 # Ecore +driver 0.40000 4.679776641220E+001 # Ecoul +driver 0.40000 -9.272472276544E+000 # Exc(1) +driver 0.40000 0.000000000000E+000 # Exc(2) +driver 0.40000 -7.630119536995E+001 # Etot +driver 0.40000 9.507061804470E-012 # Eadded +driver 0.40000 1.867604596667E-011 3.635853782664E-005 -9.845893350276E-001 # Dipole moment [system] +driver 0.40000 ### Saved restart file ### +driver 0.40000 3.687494753990E-012 # Magnus interpol (matrix 1 of 1) +driver 0.40000 2 # Magnus total interpolations +driver 0.60000 ### Propagation finished ### + + Parallel integral file used 4 records with 0 large values + + Post-processing of density matrix snapshots + ------------------------------------------- + + + === Subtracting reference density matrix === +Postprocessing snapshot 1, t = 0.000 au ... + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -18.89727 18.89727 101 +Y -18.89727 18.89727 101 +Z -18.89727 18.89727 101 + + Total number of grid points = 1061208 + + 1-st set of MOs : ./both.movecs + 1-st One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001 + 2-nd One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001 + Output is written to : density_subgs.0000000001.cube + Type of picture : CHARGE DENSITY + Format used : Gaussian9x Cube + Spin : TOTAL + The density is computed using density matrices + The density is computed on the specified grid + Grid minima (bohr) -18.897265-18.897265-18.897265 + Grid maxima (bohr) 18.897265 18.897265 18.897265 + The density is computed as Rho = Rho(1) - Rho(2) + max element 0.0000000000000000 + + Tol_rho = 0.10000E-39 + Sum of elements = 0.00000 + Integration volume = 0.05240 + Integrated Charge = 0.00000 +Postprocessing snapshot 2, t = 0.200 au ... + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -18.89727 18.89727 101 +Y -18.89727 18.89727 101 +Z -18.89727 18.89727 101 + + Total number of grid points = 1061208 + + 1-st set of MOs : ./both.movecs + 1-st One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000002 + 2-nd One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001 + Output is written to : density_subgs.0000000002.cube + Type of picture : CHARGE DENSITY + Format used : Gaussian9x Cube + Spin : TOTAL + The density is computed using density matrices + The density is computed on the specified grid + Grid minima (bohr) -18.897265-18.897265-18.897265 + Grid maxima (bohr) 18.897265 18.897265 18.897265 + The density is computed as Rho = Rho(1) - Rho(2) + max element 1.2026699552087104E-008 + + Tol_rho = 0.10000E-39 + Sum of elements = 0.00000 + Integration volume = 0.05240 + Integrated Charge = 0.00000 +Postprocessing snapshot 3, t = 0.400 au ... + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -18.89727 18.89727 101 +Y -18.89727 18.89727 101 +Z -18.89727 18.89727 101 + + Total number of grid points = 1061208 + + 1-st set of MOs : ./both.movecs + 1-st One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000003 + 2-nd One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001 + Output is written to : density_subgs.0000000003.cube + Type of picture : CHARGE DENSITY + Format used : Gaussian9x Cube + Spin : TOTAL + The density is computed using density matrices + The density is computed on the specified grid + Grid minima (bohr) -18.897265-18.897265-18.897265 + Grid maxima (bohr) 18.897265 18.897265 18.897265 + The density is computed as Rho = Rho(1) - Rho(2) + max element 4.8340458604691655E-008 + + Tol_rho = 0.10000E-39 + Sum of elements = 0.00000 + Integration volume = 0.05240 + Integrated Charge = 0.00000 + + Task times cpu: 4.7s wall: 4.7s + + + 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 24 53 + current total bytes 0 0 + maximum total bytes 2271048 34000024 + maximum total K-bytes 2272 34001 + maximum total M-bytes 3 35 + + + 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, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, 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, 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: 5.9s wall: 5.9s diff --git a/src/dplot/ao_rdm_read.F b/src/dplot/ao_rdm_read.F index 3090901580..6e9797d80e 100644 --- a/src/dplot/ao_rdm_read.F +++ b/src/dplot/ao_rdm_read.F @@ -48,7 +48,7 @@ c end c character*(*) filename integer basis - integer g_dens(3) + integer g_dens c integer nbf integer l_ao_rdm,k_ao_rdm,ok @@ -73,6 +73,8 @@ c ddblsize=MA_sizeof(MT_DBL,1,MT_BYTE) call ga_sync() ok = 0 +c check g_dens + call ga_check_handle(g_dens, 'ao_dm_read:g_dens not allocated') if (ga_nodeid() .eq. 0) then open(unitno, status='old', form='unformatted', file=filename, $ err=1000) diff --git a/src/dplot/dplot.F b/src/dplot/dplot.F index 1907aae638..871c02b4b6 100644 --- a/src/dplot/dplot.F +++ b/src/dplot/dplot.F @@ -505,7 +505,7 @@ c Read second density matrix from file if(.not.ao_rdm_read(File_Mat2,ao_bas_han,g_Dns2(1))) 1 call errquit('DPlot: ao_rdm_read failed',1,0) #else - call ao_1prdm_read(nbf,g_dns(2),file_mat2) + call ao_1prdm_read(nbf,g_dns2(1),file_mat2) #endif c c Compute the difference between the density matrices diff --git a/src/util/ao_1prdm_read.F b/src/util/ao_1prdm_read.F index fb080aae2f..82a010cae6 100644 --- a/src/util/ao_1prdm_read.F +++ b/src/util/ao_1prdm_read.F @@ -35,6 +35,8 @@ c Preliminaries l_dens = -1 ! An invalid MA handle c inntsize = MA_sizeof(MT_INT,1,MT_BYTE) +c check g_dens + call ga_check_handle(g_dens, 'ao_1prmd_r: g_dens not allocated') call ga_sync() ok = 0 if (ga_nodeid() .eq. 0) then diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 0cf5df9914..37003dcba2 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -132,6 +132,9 @@ fi cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell gw_symmetry fi + if [[ ! $(grep -i dplot $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dplot_input/') ]]; then + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs rt_tddft_dplot + fi else echo ' dft_input stubbed' fi