diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 1fbdb1db28..a160d547c6 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -31,7 +31,7 @@ endif ./runtests.mpi.unix procs $np dplot dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o ./runtests.mpi.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf ./runtests.mpi.unix procs $np h2o_diag_to_cg h2o_cg_to_diag -./runtests.mpi.unix procs $np h2o_diag_opt h2o_cg_opt h2o_diag_opt_ub3lyp h2o_cg_opt_ub3lyp +./runtests.mpi.unix procs $np h2o_diag_opt h2o_cg_opt h2o_diag_opt_ub3lyp h2o_cg_opt_ub3lyp h2o_cg_opt_rob3lyp ./runtests.mpi.unix procs $np h2o_diag_to_cg_ub3lyp h2o_cg_to_diag_ub3lyp # #--- small tests that should fail! diff --git a/QA/tests/h2o_cg_opt_rob3lyp/h2o_cg_opt_rob3lyp.nw b/QA/tests/h2o_cg_opt_rob3lyp/h2o_cg_opt_rob3lyp.nw new file mode 100644 index 0000000000..87bda51c15 --- /dev/null +++ b/QA/tests/h2o_cg_opt_rob3lyp/h2o_cg_opt_rob3lyp.nw @@ -0,0 +1,28 @@ +echo +start h2o_cg_opt_rob3lyp_dat + +memory global 40 mb stack 23 mb heap 5 mb + +geometry units au + O 0 0 0 + H 0 1.430 -1.107 + H 0 -1.430 -1.107 +end +charge 1 + + +basis + O library 6-31g* + H library 6-31g* +end + +dft + cgmin + mult 2 + rodft + xc slater + print "forces" "force components" + convergence nr 0.0 +end + +task dft optimize diff --git a/QA/tests/h2o_cg_opt_rob3lyp/h2o_cg_opt_rob3lyp.out b/QA/tests/h2o_cg_opt_rob3lyp/h2o_cg_opt_rob3lyp.out new file mode 100644 index 0000000000..64978d93f4 --- /dev/null +++ b/QA/tests/h2o_cg_opt_rob3lyp/h2o_cg_opt_rob3lyp.out @@ -0,0 +1,2346 @@ + argument 1 = h2o_cg_opt_rob3lyp.nw + + + +============================== echo of input deck ============================== +echo +start h2o_cg_opt_ub3lyp_dat + +memory global 40 mb stack 23 mb heap 5 mb + +geometry units au + symmetry c1 + O 0 0 0 + H 0 1.430 -1.107 + H 0 -1.430 -1.107 +end +charge 1 + + +basis + O library 6-31g* + H library 6-31g* +end + +dft + cgmin + mult 2 + rodft + xc slater + print "forces" "force components" + convergence nr 0.0 +end +set "dft:weight derivatives" F + +task dft optimize +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + 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 = arcen + program = ../../../bin/LINUX64/nwchem + date = Thu Oct 6 23:56:16 2011 + + compiled = Thu_Oct_06_23:55:51_2011 + source = /home/d3y133/nwchem-dev/nwchem-dev-2011-Sep-19 + nwchem branch = Development + input = h2o_cg_opt_rob3lyp.nw + prefix = h2o_cg_opt_ub3lyp_dat. + data base = ./h2o_cg_opt_ub3lyp_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 655361 doubles = 5.0 Mbytes + stack = 3014657 doubles = 23.0 Mbytes + global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) + total = 8912898 doubles = 68.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + ncenter= 3 + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.22140000 + 2 H 1.0000 0.00000000 1.43000000 -0.88560000 + 3 H 1.0000 0.00000000 -1.43000000 -0.88560000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1971984402 + + 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 0.95697 + 2 Stretch 1 3 0.95697 + 3 Bend 2 1 3 104.51124 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11715984 + H 0.00000000 0.75672347 -0.46863937 + H 0.00000000 -0.75672347 -0.46863937 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80841 | 1.80841 + 3 H | 1 O | 1.80841 | 1.80841 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.51 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + Basis "ao basis" -> "" (cartesian) + ----- + 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 + + 6 D 8.00000000E-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" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + + + NWChem Geometry Optimization + ---------------------------- + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 20 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.22140000 + 2 H 1.0000 0.00000000 1.43000000 -0.88560000 + 3 H 1.0000 0.00000000 -1.43000000 -0.88560000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1971984402 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: restricted open shell. + No. of atoms : 3 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 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 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: -75.75081731 + + Renormalizing density from 10.00 to 9 + + Non-variational initial energy + ------------------------------ + + Total energy = -70.704093 + 1-e energy = -109.563990 + 2-e energy = 29.662699 + HOMO = -1.167537 + LUMO = -0.290539 + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_cg_opt_ub3lyp_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 12459 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./h2o_cg_opt_ub3lyp_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 66449 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.6105170855 2.08D+00 8.95D-01 0.6 + 2 -74.7678795362 3.00D-01 1.57D-01 1.0 + 3 -74.7717854231 1.24D-01 7.89D-02 1.4 + 4 -74.7721300473 4.02D-02 3.02D-02 2.1 + 5 -74.7721730342 7.59D-03 5.30D-03 2.8 + 6 -74.7721744444 1.71D-03 1.28D-03 3.2 + 7 -74.7721744471 1.66D-03 1.25D-03 3.9 + 8 -74.7721744996 2.66D-04 1.54D-04 4.3 + + + Total DFT energy = -74.772174499561 + One electron energy = -117.854686880198 + Coulomb energy = 41.633915063422 + Exchange-Corr. energy = -7.748601122983 + Nuclear repulsion energy = 9.197198440198 + + Numeric. integr. density = 9.000001178643 + + Total iterative time = 4.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 2 Occ=2.000000D+00 E=-1.353866D+00 + MO Center= -1.6D-14, -6.7D-11, -8.9D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.496811 1 O s 6 0.429444 1 O s + 1 -0.214622 1 O s 5 -0.151370 1 O pz + + Vector 3 Occ=2.000000D+00 E=-8.873648D-01 + MO Center= -3.1D-14, 7.7D-11, -6.5D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.584192 1 O py 8 0.286909 1 O py + 16 0.220328 2 H s 18 -0.220328 3 H s + + Vector 4 Occ=2.000000D+00 E=-7.385720D-01 + MO Center= 3.9D-14, 2.1D-12, 2.3D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.614785 1 O pz 9 0.357871 1 O pz + 6 0.288179 1 O s 2 0.197284 1 O s + + Vector 5 Occ=1.000000D+00 E=-6.999732D-01 + MO Center= -7.8D-14, -6.3D-13, 9.5D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.720907 1 O px 7 0.419083 1 O px + + Vector 6 Occ=0.000000D+00 E=-2.547547D-01 + MO Center= 1.6D-13, 1.2D-10, -6.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.016546 1 O s 17 -0.866624 2 H s + 19 -0.866624 3 H s 9 -0.356113 1 O pz + 5 -0.309755 1 O pz 2 0.235112 1 O s + 16 -0.169736 2 H s 18 -0.169736 3 H s + + Vector 7 Occ=0.000000D+00 E=-1.776685D-01 + MO Center= 1.1D-14, -1.4D-10, -5.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.129919 2 H s 19 1.129919 3 H s + 8 0.618048 1 O py 4 0.475263 1 O py + 16 -0.218055 2 H s 18 0.218055 3 H s + + Vector 8 Occ=0.000000D+00 E= 3.994460D-01 + MO Center= 1.3D-13, -2.0D-10, -1.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.800071 2 H s 18 0.800071 3 H s + 17 0.742804 2 H s 19 -0.742804 3 H s + 14 0.398644 1 O dyz 8 0.391912 1 O py + + Vector 9 Occ=0.000000D+00 E= 4.295902D-01 + MO Center= 5.2D-12, -8.5D-14, 1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076183 1 O px 3 -0.903508 1 O px + + Vector 10 Occ=0.000000D+00 E= 4.351229D-01 + MO Center= -5.8D-12, 1.6D-10, 2.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.825757 1 O pz 9 -0.747176 1 O pz + 16 0.459851 2 H s 18 0.459851 3 H s + 17 -0.455762 2 H s 19 -0.455762 3 H s + 6 -0.233062 1 O s 13 0.190353 1 O dyy + 2 0.170153 1 O s + + Vector 11 Occ=0.000000D+00 E= 5.006244D-01 + MO Center= 3.6D-14, 1.4D-11, -1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.993011 1 O s 9 0.713132 1 O pz + 16 0.708659 2 H s 18 0.708659 3 H s + 2 -0.653635 1 O s 17 -0.510308 2 H s + 19 -0.510308 3 H s 10 -0.321301 1 O dxx + 5 -0.291309 1 O pz 15 -0.195034 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 6.358112D-01 + MO Center= -6.4D-14, -3.0D-12, 3.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.708475 1 O py 17 -1.083494 2 H s + 19 1.083494 3 H s 4 -0.933381 1 O py + + Vector 13 Occ=0.000000D+00 E= 7.753140D-01 + MO Center= 2.7D-13, 3.2D-11, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.701307 1 O s 2 -1.527987 1 O s + 9 -1.009405 1 O pz 17 -0.880640 2 H s + 19 -0.880640 3 H s 13 -0.651581 1 O dyy + 15 -0.363812 1 O dzz 5 0.331920 1 O pz + 16 -0.260753 2 H s 18 -0.260753 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.230152D+00 + MO Center= -2.3D-16, -4.0D-13, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 1.239024D+00 + MO Center= -7.3D-14, 2.6D-13, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.005503 1 O dzz 13 -0.564686 1 O dyy + 10 -0.391936 1 O dxx 6 -0.240847 1 O s + 9 0.151312 1 O pz + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + +XC gradient + 0.000000 0.000000 0.306460 + 0.000000 0.209366 -0.153233 + 0.000000 -0.209366 -0.153233 + +CD gradient + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + 1 0.000000 0.000000 0.306460 + 2 0.000000 0.209366 -0.153233 + 3 0.000000 -0.209366 -0.153233 +nuclear repulsion gradient + 0.000000 0.000000 -2.994859 + 0.000000 -2.056605 1.497430 + 0.000000 2.056605 1.497430 + +weighted density gradient + 0.000000 0.000000 -0.386199 + 0.000000 -0.249403 0.193100 + 0.000000 0.249403 0.193100 + +kinetic energy gradient + 0.000000 0.000000 6.122286 + 0.000000 4.179609 -3.061143 + 0.000000 -4.179609 -3.061143 + +2-electron gradient + 0.000000 0.000000 -3.122182 + 0.000000 -2.146947 1.561091 + 0.000000 2.146947 1.561091 + +DFT CD+XC gradient + 0.000000 0.000000 0.306460 + 0.000000 0.209366 -0.153233 + 0.000000 -0.209366 -0.153233 + +total DFT gradient + 0.000000 0.000000 -0.074494 + 0.000000 -0.063980 0.037244 + 0.000000 0.063980 0.037244 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.221400 0.000000 0.000000 -0.074494 + 2 H 0.000000 1.430000 -0.885600 0.000000 -0.063980 0.037244 + 3 H 0.000000 -1.430000 -0.885600 0.000000 0.063980 0.037244 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.16 | + ---------------------------------------- + | WALL | 0.00 | 0.16 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -74.77217450 0.0D+00 0.07339 0.06016 0.00000 0.00000 5.3 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95697 -0.07339 + 2 Stretch 1 3 0.95697 -0.07339 + 3 Bend 2 1 3 104.51124 -0.00929 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: restricted open shell. + No. of atoms : 3 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 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 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 + + + Loading old vectors from job with title : + + + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_cg_opt_ub3lyp_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 12459 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./h2o_cg_opt_ub3lyp_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 66449 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.7761895571 3.03D-01 1.22D-01 5.7 + 2 -74.7812262310 1.29D-01 5.79D-02 6.4 + 3 -74.7822066417 1.92D-02 9.20D-03 7.2 + 4 -74.7822278396 2.10D-03 1.03D-03 7.9 + 5 -74.7822280784 8.46D-04 3.55D-04 8.6 + 6 -74.7822281190 1.25D-04 7.68D-05 9.3 + + + Total DFT energy = -74.782228119019 + One electron energy = -116.333648332394 + Coulomb energy = 40.991782382406 + Exchange-Corr. energy = -7.671367131748 + Nuclear repulsion energy = 8.231004962717 + + Numeric. integr. density = 9.000001515008 + + Total iterative time = 4.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 2 Occ=2.000000D+00 E=-1.291498D+00 + MO Center= 3.3D-12, 4.2D-08, -3.5D-02, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.501623 1 O s 6 0.473116 1 O s + 1 -0.219091 1 O s + + Vector 3 Occ=2.000000D+00 E=-8.371088D-01 + MO Center= -4.7D-14, -4.5D-09, -4.9D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.571752 1 O py 8 0.307433 1 O py + 16 0.211417 2 H s 18 -0.211417 3 H s + + Vector 4 Occ=2.000000D+00 E=-7.055367D-01 + MO Center= 7.3D-13, 1.7D-08, 2.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.613344 1 O pz 9 0.372426 1 O pz + 6 0.253201 1 O s 2 0.179958 1 O s + + Vector 5 Occ=1.000000D+00 E=-6.731733D-01 + MO Center= -3.8D-12, 2.4D-08, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.718615 1 O px 7 0.422131 1 O px + + Vector 6 Occ=0.000000D+00 E=-2.945336D-01 + MO Center= -5.8D-13, -4.1D-07, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.829697 1 O s 17 -0.759873 2 H s + 19 -0.759873 3 H s 9 -0.343464 1 O pz + 5 -0.333354 1 O pz 2 0.227927 1 O s + 16 -0.219287 2 H s 18 -0.219287 3 H s + + Vector 7 Occ=0.000000D+00 E=-2.242600D-01 + MO Center= -1.0D-13, 4.5D-07, -4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.920460 2 H s 19 -0.920459 3 H s + 8 -0.560308 1 O py 4 -0.490936 1 O py + 16 0.242262 2 H s 18 -0.242262 3 H s + + Vector 8 Occ=0.000000D+00 E= 3.814058D-01 + MO Center= -4.7D-12, -1.1D-06, -3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.725592 2 H s 17 0.726809 2 H s + 18 -0.725593 3 H s 19 0.726810 3 H s + 5 -0.513433 1 O pz 9 0.376907 1 O pz + 6 -0.277478 1 O s 13 -0.178445 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 3.989127D-01 + MO Center= -4.5D-13, 1.0D-06, -3.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.975107 2 H s 19 -0.975106 3 H s + 16 -0.787580 2 H s 18 0.787580 3 H s + 14 0.393242 1 O dyz 4 0.216048 1 O py + + Vector 10 Occ=0.000000D+00 E= 4.439597D-01 + MO Center= 5.5D-12, 2.3D-08, 1.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075223 1 O px 3 -0.905339 1 O px + + Vector 11 Occ=0.000000D+00 E= 4.936935D-01 + MO Center= 3.8D-13, -1.6D-08, 3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.183339 1 O s 9 0.892001 1 O pz + 2 -0.688315 1 O s 5 -0.669465 1 O pz + 16 0.371550 2 H s 18 0.371550 3 H s + 17 -0.313908 2 H s 19 -0.313908 3 H s + 10 -0.267620 1 O dxx 15 -0.227941 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 6.346449D-01 + MO Center= -1.8D-14, 2.2D-08, 2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.646708 1 O py 4 -0.899791 1 O py + 17 -0.743682 2 H s 19 0.743682 3 H s + 14 0.186097 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 7.438593D-01 + MO Center= 1.6D-13, 8.3D-08, -3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.339441 1 O s 2 -1.467079 1 O s + 9 -0.950084 1 O pz 17 -0.732315 2 H s + 19 -0.732315 3 H s 13 -0.633908 1 O dyy + 5 0.387475 1 O pz 15 -0.363083 1 O dzz + 16 -0.254396 2 H s 18 -0.254396 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.266086D+00 + MO Center= 5.5D-13, 2.0D-08, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 1.287760D+00 + MO Center= -4.9D-14, 2.2D-08, 1.9D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.007312 1 O dzz 13 -0.509479 1 O dyy + 10 -0.464192 1 O dxx 6 -0.158148 1 O s + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-3.2D-02 hess= 2.2D-02 energy= -74.782228 mode=downhill + new step= 0.73 predicted energy= -74.783872 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000003 0.25532267 + 2 H 1.0000 0.00000000 1.58300360 -0.90256132 + 3 H 1.0000 0.00000000 -1.58300363 -0.90256135 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.4738177558 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000002221 0.2374586812 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: restricted open shell. + No. of atoms : 3 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 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 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 + + + Loading old vectors from job with title : + + + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_cg_opt_ub3lyp_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 12459 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./h2o_cg_opt_ub3lyp_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 66449 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.7827637856 7.65D-02 3.49D-02 9.9 + 2 -74.7830961699 3.24D-02 1.42D-02 10.6 + 3 -74.7831559449 5.03D-03 2.48D-03 11.3 + 4 -74.7831573614 3.54D-04 2.51D-04 12.1 + + + Total DFT energy = -74.783157361357 + One electron energy = -116.719279556831 + Coulomb energy = 41.152898726692 + Exchange-Corr. energy = -7.690594287046 + Nuclear repulsion energy = 8.473817755828 + + Numeric. integr. density = 9.000000105147 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 2 Occ=2.000000D+00 E=-1.307166D+00 + MO Center= -7.5D-14, 3.1D-08, -4.9D-02, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.500162 1 O s 6 0.463005 1 O s + 1 -0.217862 1 O s + + Vector 3 Occ=2.000000D+00 E=-8.503361D-01 + MO Center= -4.6D-14, -4.2D-09, -5.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.574864 1 O py 8 0.302271 1 O py + 16 0.213937 2 H s 18 -0.213937 3 H s + + Vector 4 Occ=2.000000D+00 E=-7.143834D-01 + MO Center= 7.8D-13, 1.3D-08, 2.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.613710 1 O pz 9 0.368953 1 O pz + 6 0.262494 1 O s 2 0.184624 1 O s + + Vector 5 Occ=1.000000D+00 E=-6.802893D-01 + MO Center= -7.0D-13, 1.8D-08, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.719133 1 O px 7 0.421441 1 O px + + Vector 6 Occ=0.000000D+00 E=-2.834085D-01 + MO Center= -8.2D-15, -2.9D-07, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.879567 1 O s 17 -0.788378 2 H s + 19 -0.788379 3 H s 9 -0.348659 1 O pz + 5 -0.328435 1 O pz 2 0.230684 1 O s + 16 -0.207214 2 H s 18 -0.207214 3 H s + + Vector 7 Occ=0.000000D+00 E=-2.119287D-01 + MO Center= -6.0D-15, 3.2D-07, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.970611 2 H s 19 -0.970611 3 H s + 8 -0.575969 1 O py 4 -0.487745 1 O py + 16 0.236907 2 H s 18 -0.236907 3 H s + + Vector 8 Occ=0.000000D+00 E= 3.952657D-01 + MO Center= -3.6D-13, -4.6D-06, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.704689 2 H s 18 0.704694 3 H s + 17 -0.686557 2 H s 19 -0.686562 3 H s + 5 0.572498 1 O pz 9 -0.417036 1 O pz + 6 0.203417 1 O s 13 0.183101 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 3.985679D-01 + MO Center= -1.4D-14, 4.5D-06, -3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.927264 2 H s 19 -0.927260 3 H s + 16 -0.792314 2 H s 18 0.792310 3 H s + 14 0.398543 1 O dyz 4 0.188944 1 O py + + Vector 10 Occ=0.000000D+00 E= 4.398751D-01 + MO Center= -2.3D-13, 1.7D-08, 1.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075428 1 O px 3 -0.904927 1 O px + + Vector 11 Occ=0.000000D+00 E= 4.916855D-01 + MO Center= 4.7D-13, -1.6D-08, 3.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.149608 1 O s 9 0.890369 1 O pz + 2 -0.683255 1 O s 5 -0.630704 1 O pz + 16 0.423892 2 H s 18 0.423892 3 H s + 17 -0.337384 2 H s 19 -0.337384 3 H s + 10 -0.275376 1 O dxx 15 -0.224712 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 6.323733D-01 + MO Center= -7.6D-15, 2.2D-08, 1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.671418 1 O py 4 -0.909282 1 O py + 17 -0.834133 2 H s 19 0.834133 3 H s + + Vector 13 Occ=0.000000D+00 E= 7.525974D-01 + MO Center= 1.4D-13, 6.1D-08, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.434575 1 O s 2 -1.483831 1 O s + 9 -0.966915 1 O pz 17 -0.771104 2 H s + 19 -0.771104 3 H s 13 -0.640574 1 O dyy + 5 0.373379 1 O pz 15 -0.363718 1 O dzz + 16 -0.256581 2 H s 18 -0.256581 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.256388D+00 + MO Center= 9.1D-14, 1.4D-08, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 1.275159D+00 + MO Center= -1.0D-13, 1.6D-08, 1.9D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.007595 1 O dzz 13 -0.524273 1 O dyy + 10 -0.445133 1 O dxx 6 -0.179024 1 O s + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + +XC gradient + 0.000000 0.000000 0.253950 + 0.000000 0.190193 -0.126975 + 0.000000 -0.190193 -0.126975 + +CD gradient + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + 1 0.000000 0.000000 0.253950 + 2 0.000000 0.190193 -0.126975 + 3 0.000000 -0.190193 -0.126975 +nuclear repulsion gradient + 0.000000 0.000000 -2.455671 + 0.000000 -1.778403 1.227836 + 0.000000 1.778403 1.227835 + +weighted density gradient + 0.000000 0.000000 -0.317478 + 0.000000 -0.225076 0.158739 + 0.000000 0.225076 0.158739 + +kinetic energy gradient + 0.000000 0.000000 5.140581 + 0.000000 3.791714 -2.570290 + 0.000000 -3.791713 -2.570290 + +2-electron gradient + 0.000000 0.000000 -2.620372 + 0.000000 -1.980396 1.310186 + 0.000000 1.980396 1.310186 + +DFT CD+XC gradient + 0.000000 0.000000 0.253950 + 0.000000 0.190193 -0.126975 + 0.000000 -0.190193 -0.126975 + +total DFT gradient + 0.000000 0.000000 0.001010 + 0.000000 -0.001968 -0.000505 + 0.000000 0.001968 -0.000505 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.255323 0.000000 0.000000 0.001010 + 2 H 0.000000 1.583004 -0.902561 0.000000 -0.001968 -0.000505 + 3 H 0.000000 -1.583004 -0.902561 0.000000 0.001968 -0.000505 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.15 | + ---------------------------------------- + | WALL | 0.00 | 0.15 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -74.78315736 -1.1D-02 0.00163 0.00141 0.07466 0.15631 13.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.03786 -0.00129 + 2 Stretch 1 3 1.03786 -0.00129 + 3 Bend 2 1 3 107.63298 -0.00163 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: restricted open shell. + No. of atoms : 3 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 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 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 + + + Loading old vectors from job with title : + + + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_cg_opt_ub3lyp_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 12459 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./h2o_cg_opt_ub3lyp_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 66449 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.7831840721 9.96D-03 4.75D-03 13.5 + 2 -74.7831907939 2.09D-03 1.25D-03 13.8 + 3 -74.7831909268 1.23D-03 6.99D-04 14.6 + 4 -74.7831910231 3.05D-04 1.58D-04 15.3 + + + Total DFT energy = -74.783191023138 + One electron energy = -116.703256996498 + Coulomb energy = 41.148016782875 + Exchange-Corr. energy = -7.689858713014 + Nuclear repulsion energy = 8.461907903500 + + Numeric. integr. density = 9.000000073436 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 2 Occ=2.000000D+00 E=-1.305819D+00 + MO Center= -6.9D-14, -1.1D-08, -5.1D-02, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.500485 1 O s 6 0.463729 1 O s + 1 -0.218030 1 O s + + Vector 3 Occ=2.000000D+00 E=-8.508911D-01 + MO Center= -4.6D-14, 2.6D-09, -5.5D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.574208 1 O py 8 0.302156 1 O py + 16 0.214145 2 H s 18 -0.214145 3 H s + + Vector 4 Occ=2.000000D+00 E=-7.124539D-01 + MO Center= 7.7D-13, -4.7D-09, 2.1D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.614849 1 O pz 9 0.370555 1 O pz + 6 0.260248 1 O s 2 0.182904 1 O s + + Vector 5 Occ=1.000000D+00 E=-6.797039D-01 + MO Center= -6.8D-13, -6.1D-09, 1.1D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.718984 1 O px 7 0.421631 1 O px + + Vector 6 Occ=0.000000D+00 E=-2.838659D-01 + MO Center= -1.0D-14, 9.8D-08, -5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.879131 1 O s 17 -0.787228 2 H s + 19 -0.787227 3 H s 9 -0.346124 1 O pz + 5 -0.326268 1 O pz 2 0.231236 1 O s + 16 -0.209198 2 H s 18 -0.209198 3 H s + + Vector 7 Occ=0.000000D+00 E=-2.117463D-01 + MO Center= -5.6D-15, -1.1D-07, -4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.968681 2 H s 19 0.968681 3 H s + 8 0.576949 1 O py 4 0.488404 1 O py + 16 -0.235730 2 H s 18 0.235730 3 H s + + Vector 8 Occ=0.000000D+00 E= 3.929847D-01 + MO Center= -5.2D-13, 6.5D-07, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.713379 2 H s 18 0.713378 3 H s + 17 -0.690720 2 H s 19 -0.690719 3 H s + 5 0.554972 1 O pz 9 -0.395631 1 O pz + 6 0.206890 1 O s 13 0.186746 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 4.008785D-01 + MO Center= -1.5D-14, -6.3D-07, -3.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.928925 2 H s 19 0.928926 3 H s + 16 0.792510 2 H s 18 -0.792511 3 H s + 14 -0.399471 1 O dyz 4 -0.198085 1 O py + + Vector 10 Occ=0.000000D+00 E= 4.402311D-01 + MO Center= -1.3D-13, -5.9D-09, 1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075372 1 O px 3 -0.905045 1 O px + + Vector 11 Occ=0.000000D+00 E= 4.906148D-01 + MO Center= 4.6D-13, 4.2D-09, 3.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.115244 1 O s 9 0.905014 1 O pz + 2 -0.666572 1 O s 5 -0.647757 1 O pz + 16 0.410496 2 H s 18 0.410496 3 H s + 17 -0.320242 2 H s 19 -0.320242 3 H s + 10 -0.268089 1 O dxx 15 -0.222481 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 6.337187D-01 + MO Center= -1.8D-14, -6.8D-09, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.675897 1 O py 4 -0.907562 1 O py + 17 -0.825671 2 H s 19 0.825671 3 H s + 14 0.153478 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 7.499088D-01 + MO Center= 2.0D-13, -2.1D-08, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.443174 1 O s 2 -1.491176 1 O s + 9 -0.951660 1 O pz 17 -0.777033 2 H s + 19 -0.777033 3 H s 13 -0.638611 1 O dyy + 5 0.370400 1 O pz 15 -0.363369 1 O dzz + 10 -0.254471 1 O dxx 16 -0.244877 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.256200D+00 + MO Center= 1.0D-13, -5.1D-09, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 1.277695D+00 + MO Center= -1.1D-13, -5.7D-09, 1.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.008004 1 O dzz 13 -0.510539 1 O dyy + 10 -0.460336 1 O dxx 6 -0.175946 1 O s + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-5.3D-05 hess= 2.0D-05 energy= -74.783191 mode=downhill + new step= 1.35 predicted energy= -74.783193 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.00000003 0.24554936 + 2 H 1.0000 0.00000000 1.59752840 -0.89767469 + 3 H 1.0000 0.00000000 -1.59752837 -0.89767467 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.4577627817 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000001826 0.1690455516 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: restricted open shell. + No. of atoms : 3 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 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 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 + + + Loading old vectors from job with title : + + + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_cg_opt_ub3lyp_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 12459 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./h2o_cg_opt_ub3lyp_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 66449 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.7831927550 3.38D-03 1.58D-03 15.8 + 2 -74.7831935125 7.15D-04 4.75D-04 16.2 + 3 -74.7831935286 4.67D-04 2.48D-04 16.9 + + + Total DFT energy = -74.783193528550 + One electron energy = -116.697939789334 + Coulomb energy = 41.146614852065 + Exchange-Corr. energy = -7.689631372936 + Nuclear repulsion energy = 8.457762781654 + + Numeric. integr. density = 9.000000055319 + + Total iterative time = 1.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 2 Occ=2.000000D+00 E=-1.305336D+00 + MO Center= -6.8D-14, -2.6D-08, -5.1D-02, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.500587 1 O s 6 0.463949 1 O s + 1 -0.218083 1 O s + + Vector 3 Occ=2.000000D+00 E=-8.510653D-01 + MO Center= -4.6D-14, 4.7D-09, -5.6D-02, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.573992 1 O py 8 0.302145 1 O py + 16 0.214197 2 H s 18 -0.214197 3 H s + + Vector 4 Occ=2.000000D+00 E=-7.117451D-01 + MO Center= 7.7D-13, -1.1D-08, 2.1D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615253 1 O pz 9 0.371113 1 O pz + 6 0.259458 1 O s 2 0.182323 1 O s + + Vector 5 Occ=1.000000D+00 E=-6.794719D-01 + MO Center= -6.8D-13, -1.4D-08, 1.1D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.718942 1 O px 7 0.421687 1 O px + + Vector 6 Occ=0.000000D+00 E=-2.840391D-01 + MO Center= -1.0D-14, 2.4D-07, -5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.878989 1 O s 17 -0.786810 2 H s + 19 -0.786810 3 H s 9 -0.345223 1 O pz + 5 -0.325496 1 O pz 2 0.231429 1 O s + 16 -0.209901 2 H s 18 -0.209901 3 H s + + Vector 7 Occ=0.000000D+00 E=-2.116764D-01 + MO Center= -5.6D-15, -2.6D-07, -4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.968044 2 H s 19 0.968044 3 H s + 8 0.577300 1 O py 4 0.488604 1 O py + 16 -0.235326 2 H s 18 0.235326 3 H s + + Vector 8 Occ=0.000000D+00 E= 3.921662D-01 + MO Center= -5.1D-13, 1.3D-06, -2.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.716360 2 H s 18 0.716359 3 H s + 17 -0.692141 2 H s 19 -0.692140 3 H s + 5 0.548692 1 O pz 9 -0.388038 1 O pz + 6 0.208058 1 O s 13 0.188003 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 4.016846D-01 + MO Center= -1.4D-14, -1.3D-06, -3.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.929561 2 H s 19 0.929562 3 H s + 16 0.792573 2 H s 18 -0.792574 3 H s + 14 -0.399742 1 O dyz 4 -0.201331 1 O py + + Vector 10 Occ=0.000000D+00 E= 4.403735D-01 + MO Center= -1.5D-13, -1.4D-08, 1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075357 1 O px 3 -0.905078 1 O px + + Vector 11 Occ=0.000000D+00 E= 4.902781D-01 + MO Center= 4.7D-13, 1.1D-08, 3.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.103263 1 O s 9 0.910019 1 O pz + 2 -0.660735 1 O s 5 -0.653657 1 O pz + 16 0.405672 2 H s 18 0.405673 3 H s + 17 -0.314165 2 H s 19 -0.314165 3 H s + 10 -0.265530 1 O dxx 15 -0.221665 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 6.342297D-01 + MO Center= -1.8D-14, -1.4D-08, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.677442 1 O py 4 -0.906933 1 O py + 17 -0.822662 2 H s 19 0.822662 3 H s + 14 0.156405 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 7.489883D-01 + MO Center= 2.0D-13, -5.2D-08, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.446079 1 O s 2 -1.493686 1 O s + 9 -0.946294 1 O pz 17 -0.779058 2 H s + 19 -0.779059 3 H s 13 -0.637874 1 O dyy + 5 0.369294 1 O pz 15 -0.363311 1 O dzz + 10 -0.257339 1 O dxx 16 -0.240824 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.256154D+00 + MO Center= 1.0D-13, -1.2D-08, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 1.278598D+00 + MO Center= -1.1D-13, -1.3D-08, 1.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.008074 1 O dzz 13 -0.505762 1 O dyy + 10 -0.465578 1 O dxx 6 -0.174779 1 O s + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + +XC gradient + 0.000000 0.000000 0.248126 + 0.000000 0.191781 -0.124063 + 0.000000 -0.191781 -0.124063 + +CD gradient + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + 1 0.000000 0.000000 0.248126 + 2 0.000000 0.191781 -0.124063 + 3 0.000000 -0.191781 -0.124063 +nuclear repulsion gradient + 0.000000 0.000000 -2.412845 + 0.000000 -1.783800 1.206422 + 0.000000 1.783800 1.206422 + +weighted density gradient + 0.000000 0.000000 -0.310712 + 0.000000 -0.227433 0.155356 + 0.000000 0.227433 0.155356 + +kinetic energy gradient + 0.000000 0.000000 5.036422 + 0.000000 3.818092 -2.518211 + 0.000000 -3.818092 -2.518211 + +2-electron gradient + 0.000000 0.000000 -2.560704 + 0.000000 -1.998538 1.280352 + 0.000000 1.998538 1.280352 + +DFT CD+XC gradient + 0.000000 0.000000 0.248126 + 0.000000 0.191781 -0.124063 + 0.000000 -0.191781 -0.124063 + +total DFT gradient + 0.000000 0.000000 0.000287 + 0.000000 0.000103 -0.000144 + 0.000000 -0.000103 -0.000144 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.245549 0.000000 0.000000 0.000287 + 2 H 0.000000 1.597528 -0.897675 0.000000 0.000103 -0.000144 + 3 H 0.000000 -1.597528 -0.897675 0.000000 -0.000103 -0.000144 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.15 | + ---------------------------------------- + | WALL | 0.00 | 0.15 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -74.78319353 -3.6D-05 0.00017 0.00014 0.00792 0.01449 18.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.03954 0.00017 + 2 Stretch 1 3 1.03954 0.00017 + 3 Bend 2 1 3 108.82343 -0.00006 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: restricted open shell. + No. of atoms : 3 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 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 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 + + + Loading old vectors from job with title : + + + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_cg_opt_ub3lyp_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 12459 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./h2o_cg_opt_ub3lyp_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 66449 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.7831936106 6.99D-04 3.21D-04 18.3 + 2 -74.7831936402 2.99D-04 1.48D-04 19.0 + + + Total DFT energy = -74.783193640193 + One electron energy = -116.700858015710 + Coulomb energy = 41.148275113335 + Exchange-Corr. energy = -7.689826915852 + Nuclear repulsion energy = 8.459216178035 + + Numeric. integr. density = 9.000000040430 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 2 Occ=2.000000D+00 E=-1.305351D+00 + MO Center= -6.7D-14, -1.1D-08, -5.1D-02, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.500612 1 O s 6 0.463921 1 O s + 1 -0.218088 1 O s + + Vector 3 Occ=2.000000D+00 E=-8.511841D-01 + MO Center= -4.6D-14, 2.9D-09, -5.7D-02, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.573996 1 O py 8 0.302095 1 O py + 16 0.214200 2 H s 18 -0.214200 3 H s + + Vector 4 Occ=2.000000D+00 E=-7.116709D-01 + MO Center= 7.7D-13, -5.1D-09, 2.1D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615329 1 O pz 9 0.371126 1 O pz + 6 0.259424 1 O s 2 0.182289 1 O s + + Vector 5 Occ=1.000000D+00 E=-6.794537D-01 + MO Center= -6.8D-13, -6.4D-09, 1.1D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.718963 1 O px 7 0.421661 1 O px + + Vector 6 Occ=0.000000D+00 E=-2.839549D-01 + MO Center= -1.1D-14, 1.0D-07, -5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.879411 1 O s 17 -0.787006 2 H s + 19 -0.787006 3 H s 9 -0.345145 1 O pz + 5 -0.325324 1 O pz 2 0.231447 1 O s + 16 -0.209904 2 H s 18 -0.209904 3 H s + + Vector 7 Occ=0.000000D+00 E=-2.115387D-01 + MO Center= -5.6D-15, -1.1D-07, -4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.968414 2 H s 19 0.968414 3 H s + 8 0.577526 1 O py 4 0.488587 1 O py + 16 -0.235195 2 H s 18 0.235195 3 H s + + Vector 8 Occ=0.000000D+00 E= 3.921683D-01 + MO Center= -5.1D-13, 5.7D-07, -2.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.716684 2 H s 18 0.716683 3 H s + 17 -0.691985 2 H s 19 -0.691984 3 H s + 5 0.548146 1 O pz 9 -0.387070 1 O pz + 6 0.207490 1 O s 13 0.188277 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 4.018408D-01 + MO Center= -1.4D-14, -5.5D-07, -3.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.929177 2 H s 19 0.929177 3 H s + 16 0.792637 2 H s 18 -0.792637 3 H s + 14 -0.399834 1 O dyz 4 -0.201639 1 O py + + Vector 10 Occ=0.000000D+00 E= 4.403877D-01 + MO Center= -1.5D-13, -6.1D-09, 1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075368 1 O px 3 -0.905061 1 O px + + Vector 11 Occ=0.000000D+00 E= 4.902138D-01 + MO Center= 4.7D-13, 4.2D-09, 3.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.100940 1 O s 9 0.910857 1 O pz + 2 -0.659683 1 O s 5 -0.654285 1 O pz + 16 0.405307 2 H s 18 0.405307 3 H s + 17 -0.313345 2 H s 19 -0.313345 3 H s + 10 -0.265163 1 O dxx 15 -0.221504 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 6.343242D-01 + MO Center= -1.8D-14, -6.0D-09, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.677916 1 O py 4 -0.906914 1 O py + 17 -0.822942 2 H s 19 0.822942 3 H s + 14 0.156539 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 7.489251D-01 + MO Center= 2.0D-13, -2.3D-08, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.447412 1 O s 2 -1.494262 1 O s + 9 -0.945511 1 O pz 17 -0.779760 2 H s + 19 -0.779760 3 H s 13 -0.637793 1 O dyy + 5 0.369006 1 O pz 15 -0.363308 1 O dzz + 10 -0.257793 1 O dxx 16 -0.240115 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.256082D+00 + MO Center= 1.0D-13, -5.2D-09, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 1.278666D+00 + MO Center= -1.1D-13, -5.9D-09, 1.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.008087 1 O dzz 13 -0.505049 1 O dyy + 10 -0.466334 1 O dxx 6 -0.174764 1 O s + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-2.1D-07 hess= 9.5D-08 energy= -74.783194 mode=accept + new step= 1.00 predicted energy= -74.783194 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.00000001 0.24499509 + 2 H 1.0000 0.00000000 1.59768321 -0.89739755 + 3 H 1.0000 0.00000000 -1.59768320 -0.89739754 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.4592161780 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000807 0.1651656208 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -74.783193640193 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + +XC gradient + 0.000000 0.000000 0.247947 + 0.000000 0.191906 -0.123973 + 0.000000 -0.191906 -0.123973 + +CD gradient + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + 1 0.000000 0.000000 0.247947 + 2 0.000000 0.191906 -0.123973 + 3 0.000000 -0.191906 -0.123973 +nuclear repulsion gradient + 0.000000 0.000000 -2.412408 + 0.000000 -1.784866 1.206204 + 0.000000 1.784866 1.206204 + +weighted density gradient + 0.000000 0.000000 -0.310476 + 0.000000 -0.227579 0.155238 + 0.000000 0.227579 0.155238 + +kinetic energy gradient + 0.000000 0.000000 5.033670 + 0.000000 3.820379 -2.516835 + 0.000000 -3.820379 -2.516835 + +2-electron gradient + 0.000000 0.000000 -2.558686 + 0.000000 -1.999786 1.279343 + 0.000000 1.999786 1.279343 + +DFT CD+XC gradient + 0.000000 0.000000 0.247947 + 0.000000 0.191906 -0.123973 + 0.000000 -0.191906 -0.123973 + +total DFT gradient + 0.000000 0.000000 0.000047 + 0.000000 0.000054 -0.000024 + 0.000000 -0.000054 -0.000024 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.244995 0.000000 0.000000 0.000047 + 2 H 0.000000 1.597683 -0.897398 0.000000 0.000054 -0.000024 + 3 H 0.000000 -1.597683 -0.897398 0.000000 -0.000054 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.15 | + ---------------------------------------- + | WALL | 0.00 | 0.15 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -74.78319364 -1.1D-07 0.00006 0.00005 0.00024 0.00055 20.3 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.03935 0.00006 + 2 Stretch 1 3 1.03935 0.00006 + 3 Bend 2 1 3 108.86813 0.00001 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -74.78319364 -1.1D-07 0.00006 0.00005 0.00024 0.00055 20.3 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.03935 0.00006 + 2 Stretch 1 3 1.03935 0.00006 + 3 Bend 2 1 3 108.86813 0.00001 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.00000001 0.24499509 + 2 H 1.0000 0.00000000 1.59768321 -0.89739755 + 3 H 1.0000 0.00000000 -1.59768320 -0.89739754 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.4592161780 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000807 0.1651656208 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.03935 0.08238 + 2 Stretch 1 3 1.03935 0.08238 + 3 Bend 2 1 3 108.86813 4.35689 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.96409 | 1.96409 + 3 H | 1 O | 1.96409 | 1.96409 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 108.87 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + Task times cpu: 19.9s wall: 20.3s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 1359 1359 7.35e+04 5628 3.79e+04 28 0 2410 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 2.76e+07 2.60e+06 1.31e+07 8.96e+02 0.00e+00 1.93e+04 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 79760 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 23 46 + current total bytes 0 0 + maximum total bytes 3321872 22509584 + maximum total K-bytes 3322 22510 + maximum total M-bytes 4 23 diff --git a/src/ddscf/fock_xc.F b/src/ddscf/fock_xc.F index 414480cb2f..98c9d7a7ae 100644 --- a/src/ddscf/fock_xc.F +++ b/src/ddscf/fock_xc.F @@ -210,9 +210,9 @@ c ----------------------- if(ndens.eq.2) then blo(1) = 2*nfock_xc+1+1 bhi(1) = 2*nfock_xc+1+1 - int_mb(igxcd+2*nfock_xc+1) = + int_mb(igxcd+2*nfock_xc+1) = = ga_create_atom_blocked(geom,ao_bas_han,'gdens+2') - call ga_copy(g_dens_scf(2),int_mb(igxcd+2*nfock_xc+1)) + call ga_copy(g_dens_scf(2),int_mb(igxcd+2*nfock_xc+1)) endif else g_dens_scf(1) = int_mb(igxcd) diff --git a/src/gradients/grad2.F b/src/gradients/grad2.F index aaec09c99b..551ed1be52 100644 --- a/src/gradients/grad2.F +++ b/src/gradients/grad2.F @@ -277,10 +277,10 @@ c $ d_jl3, d_il3, d_jk3, $ d_ij4, d_kl4, d_ik4, $ d_jl4, d_il4, d_jk4, - $ d_ik5, d_jl5, d_il5, d_jk5, - $ d_ik6, d_jl6, d_il6, d_jk6, - $ d_ik7, d_jl7, d_il7, d_jk7, - $ d_ik8, d_jl8, d_il8, d_jk8, + $ d_ik5, d_jl5, d_il5, d_jk5, + $ d_ik6, d_jl6, d_il6, d_jk6, + $ d_ik7, d_jl7, d_il7, d_jk7, + $ d_ik8, d_jl8, d_il8, d_jk8, $ blen, $ iilo, jjlo, kklo, lllo, $ iihi, jjhi, kkhi, llhi, diff --git a/src/gradients/grad_dens.F b/src/gradients/grad_dens.F index a7d2475e41..cf596d91a9 100644 --- a/src/gradients/grad_dens.F +++ b/src/gradients/grad_dens.F @@ -1,6 +1,6 @@ subroutine grad_dens (geom, basis, g_dens, g_wdens, g_eigen_diag, $ evals, occ, ndens, nbf, nbf2, nopen, nclosed, scftype, - $ movecs, omp2, pdm2, coeff,lsmear,osep) + $ movecs, omp2, odft, pdm2, coeff,lsmear,osep) c $Id$ @@ -26,6 +26,7 @@ C movecs (and Lagrangian in ROHF case) on disk integer l_buf, k_buf logical omp2 + logical odft ! [input] doing DFT (ROKS needs to know) logical osep ! [input] get seperate alpha and beta density ! for UHF @@ -67,45 +68,45 @@ C get MO vectors from file (taken from Roberts scf_movecs_read) c if (scftype .eq. 'RHF') then - -C energy-weighted density - -C create eigenvalue diagonal matrix +c +C energy-weighted density +c +C create eigenvalue diagonal matrix nocc = nclosed - if(lsmear) then + if(lsmear) then c -c smearing, therefore check new nocs +c smearing, therefore check new nocs c - if (.not. MA_Push_Get(MT_Dbl, nbf, 'tmpm', ltmpm, itmpm)) - & call errquit('dftgforce: failed to alloc tmpm',0, MA_ERR) + if (.not. MA_Push_Get(MT_Dbl, nbf, 'tmpm', ltmpm, itmpm)) + & call errquit('dftgforce: failed to alloc tmpm',0, MA_ERR) c - g_tmp = ga_create_atom_blocked(geom, basis, - & 'frac vecs') - call ga_zero(g_tmp) - do i = ga_nodeid()+1, nbf, ga_nnodes() - if(occ(i).gt.1.d-9) then - call get_col(g_vecs, nbf, i, DBL_MB(itmpm)) - call dscal(nbf, occ(i)*0.5d0, DBL_MB(itmpm), 1) - call put_col(g_tmp, nbf, i, DBL_MB(itmpm)) + g_tmp = ga_create_atom_blocked(geom, basis, + & 'frac vecs') + call ga_zero(g_tmp) + do i = ga_nodeid()+1, nbf, ga_nnodes() + if(occ(i).gt.1.d-9) then + call get_col(g_vecs, nbf, i, DBL_MB(itmpm)) + call dscal(nbf, occ(i)*0.5d0, DBL_MB(itmpm), 1) + call put_col(g_tmp, nbf, i, DBL_MB(itmpm)) + endif + enddo + do i=1,nbf + if(occ(i).gt.1.d-9) nocc=i + enddo + if (.not.ma_pop_stack(ltmpm)) + & call errquit('dftg_force: cannot pop stack',0, MA_ERR) + if(nocc.gt.nclosed) then + if(.not.ga_destroy ( g_eigen_diag )) call errquit( + ( 'grad_dens: cannot destroy eigendiag',11, GA_ERR) + if (.not. ga_create(mt_dbl, nocc, nocc,'eigen_diag', + , 1, nocc, g_eigen_diag)) + , call errquit('gradients: ga diags?',nocc*nocc, GA_ERR) + call ga_zero(g_eigen_diag) endif - enddo - do i=1,nbf - if(occ(i).gt.1.d-9) nocc=i - enddo - if (.not.ma_pop_stack(ltmpm)) - & call errquit('dftg_force: cannot pop stack',0, MA_ERR) - if(nocc.gt.nclosed) then - if(.not.ga_destroy ( g_eigen_diag )) call errquit( - ( 'grad_dens: cannot destroy eigendiag',11, GA_ERR) - if (.not. ga_create(mt_dbl, nocc, nocc,'eigen_diag', - , 1, nocc, g_eigen_diag)) - , call errquit('gradients: ga diags?',nocc*nocc, GA_ERR) - call ga_zero(g_eigen_diag) - endif - nclosed=nocc - else - g_tmp=g_vecs - endif + nclosed=nocc + else + g_tmp=g_vecs + endif #if 0 if (ga_nodeid() .eq. 0) then status = MA_alloc_get(MT_INT, nocc, 'indices', l_ind, k_ind) @@ -120,10 +121,11 @@ c status = MA_free_heap ( l_ind2 ) end if #else - call grad_diagb(g_eigen_diag, evals, nocc) + call grad_diagb(g_eigen_diag, evals, nocc) #endif - -C multiply to weighted density +c +C multiply to weighted density +c call ga_matmul_patch ('n','n', two, zero, $ g_tmp, 1, nbf, 1, nocc, $ g_eigen_diag, 1, nocc, 1, nocc, @@ -134,26 +136,32 @@ C multiply to weighted density $ g_wdens, 1, nbf, 1, nbf ) if ( omp2 ) then -C read 2nd order correction to weighted density from disk -C use g_dens(3) as buffer +c +C read 2nd order correction to weighted density from disk +C use g_dens(3) as buffer +c call util_file_name ('w_a_ao', .true., .true., fname ) status = file_read_ga ( fname, g_dens(3) ) call ga_add ( one, g_wdens, mtwo, g_dens(3), g_wdens ) end if - -C density matrix +c +C density matrix +c call ga_matmul_patch('n', 't', 2.0d0, 0.0d0, $ g_tmp, 1, nbf, 1, nocc, $ g_vecs, 1, nocc, 1, nbf, $ g_dens(1), 1, nbf, 1, nbf) call ga_symmetrize(g_dens(1)) if ( omp2 ) then -C g_dens(1) = D(HF+(2)) for 1-el. contribution -C g_dens(2) = D(HF) for 2-el. contr. -C g_dens(3) = D(HF+2(2)) " +c +C g_dens(1) = D(HF+(2)) for 1-el. contribution +C g_dens(2) = D(HF) for 2-el. contr. +C g_dens(3) = D(HF+2(2)) " call ga_copy ( g_dens(1), g_dens(2) ) -C read and add MP2 contribution +c +C read and add MP2 contribution +c call util_file_name ('p_a_ao', .true., .true., fname ) status = file_read_ga ( fname, g_dens(3) ) call ga_scale ( g_dens(3), two ) @@ -164,15 +172,16 @@ C read and add MP2 contribution else if (scftype .eq. 'ROHF') then nocc = nopen + nclosed -C read in Lagrangian matrix ('eigenvalue matrix' in ROHF case) +C read in Lagrangian matrix ('eigenvalue matrix' in ROHF case) call util_file_name('lagr', .true.,.false., fname ) status = file_read_ga( fname, g_eigen_diag ) if (.not.status) then call errquit('grad_dens: could not read Lagrangian', 110, & GA_ERR) end if - -C multiply to weighted density +c +C multiply to weighted density +c call ga_matmul_patch ('n','n', two, zero, $ g_vecs, 1, nbf, 1, nocc, $ g_eigen_diag, 1, nocc, 1, nocc, @@ -181,216 +190,257 @@ C multiply to weighted density $ g_dens(1), 1, nbf, 1, nocc, $ g_vecs, 1, nocc, 1, nbf, $ g_wdens, 1, nbf, 1, nbf ) +c + if (.not.odft) then +c +C density matrices: +C g_dens(1): D(closed) + 1/2 D(open) +C g_dens(2): D(closed) +C g_dens(3): D(open) +C density contains a factor 2 compared to most literature +C (same as in ddscf (I think...)) +c + call ga_matmul_patch('n', 't', 2.0d0, 0.0d0, + $ g_vecs, 1, nbf, 1, nclosed, + $ g_vecs, 1, nclosed, 1, nbf, + $ g_dens(1), 1, nbf, 1, nbf ) -C density matrices: -C g_dens(1): D(closed) + 1/2 D(open) -C g_dens(2): D(closed) -C g_dens(3): D(open) -C density contains a factor 2 compared to most literature -C (same as in ddscf (I think...)) + call ga_matmul_patch('n', 't', 2.0d0, 0.0d0, + $ g_vecs, 1, nbf, nclosed+1, nocc, + $ g_vecs, nclosed+1, nocc, 1, nbf, + $ g_dens(3), 1, nbf, 1, nbf ) - call ga_matmul_patch('n', 't', 2.0d0, 0.0d0, - $ g_vecs, 1, nbf, 1, nclosed, - $ g_vecs, 1, nclosed, 1, nbf, - $ g_dens(1), 1, nbf, 1, nbf ) + call ga_copy ( g_dens(1), g_dens(2) ) + call ga_dadd (one, g_dens(1), 0.5D0, g_dens(3), g_dens(1)) + call ga_symmetrize(g_dens(1)) + call ga_symmetrize(g_dens(2)) + call ga_symmetrize(g_dens(3)) +c + else +c +C density matrices: +C g_dens(1): D(alpha) +C g_dens(2): D(beta) +c if (.not.osep) then: +C g_dens(1): D(alpha)+D(beta) +C g_dens(2): D(alpha)-D(beta) +c + call ga_matmul_patch('n', 't', 1.0d0, 0.0d0, + $ g_vecs, 1, nbf, 1, nocc, + $ g_vecs, 1, nocc, 1, nbf, + $ g_dens(1), 1, nbf, 1, nbf ) - call ga_matmul_patch('n', 't', 2.0d0, 0.0d0, - $ g_vecs, 1, nbf, nclosed+1, nocc, - $ g_vecs, nclosed+1, nocc, 1, nbf, - $ g_dens(3), 1, nbf, 1, nbf ) + call ga_matmul_patch('n', 't', 1.0d0, 0.0d0, + $ g_vecs, 1, nbf, 1, nclosed, + $ g_vecs, 1, nclosed, 1, nbf, + $ g_dens(2), 1, nbf, 1, nbf ) - call ga_copy ( g_dens(1), g_dens(2) ) - call ga_dadd (one, g_dens(1), 0.5D0, g_dens(3), g_dens(1)) - call ga_symmetrize(g_dens(1)) - call ga_symmetrize(g_dens(2)) - call ga_symmetrize(g_dens(3)) + if (.not. osep) then + call ga_dadd ( one, g_dens(1), one, g_dens(2), g_dens(1) ) + call ga_dadd ( one, g_dens(1), mtwo, g_dens(2), g_dens(2) ) + endif + call ga_symmetrize(g_dens(1)) + call ga_symmetrize(g_dens(2)) +c + endif +c else if (scftype .eq. 'UHF') then - -C energy-weighted density - -C create eigenvalue diagonal matrix +c +C energy-weighted density +c +C create eigenvalue diagonal matrix nocca = nclosed + nopen ! == nalpha noccb = nclosed ! nbeta - if(lsmear) then + if(lsmear) then c -c smearing, therefore check new nocs +c smearing, therefore check new nocs c - if (.not. MA_Push_Get(MT_Dbl, nbf, 'tmpm', ltmpm, itmpm)) - & call errquit('dftgforce: failed to alloc tmpm',0, MA_ERR) + if (.not. MA_Push_Get(MT_Dbl, nbf, 'tmpm', ltmpm, itmpm)) + & call errquit('dftgforce: failed to alloc tmpm',0, MA_ERR) c - g_tmp = ga_create_atom_blocked(geom, basis, - & 'frac vecs') - call ga_zero(g_tmp) - do i = ga_nodeid()+1, nbf, ga_nnodes() - if(occ(i).gt.1.d-9) then - call get_col(g_vecs, nbf, i, DBL_MB(itmpm)) - call dscal(nbf, occ(i), DBL_MB(itmpm), 1) - call put_col(g_tmp, nbf, i, DBL_MB(itmpm)) - endif - enddo - do i=1,nbf - if(occ(i).gt.1.d-9) nocca=i - enddo - do i=nbf+1,nbf*2 - if(occ(i).gt.1.d-9) noccb=i-nbf - enddo - if (.not.ma_pop_stack(ltmpm)) - & call errquit('dftg_force: cannot pop stack',0, MA_ERR) + g_tmp = ga_create_atom_blocked(geom, basis, + & 'frac vecs') + call ga_zero(g_tmp) + do i = ga_nodeid()+1, nbf, ga_nnodes() + if(occ(i).gt.1.d-9) then + call get_col(g_vecs, nbf, i, DBL_MB(itmpm)) + call dscal(nbf, occ(i), DBL_MB(itmpm), 1) + call put_col(g_tmp, nbf, i, DBL_MB(itmpm)) + endif + enddo + do i=1,nbf + if(occ(i).gt.1.d-9) nocca=i + enddo + do i=nbf+1,nbf*2 + if(occ(i).gt.1.d-9) noccb=i-nbf + enddo + if (.not.ma_pop_stack(ltmpm)) + & call errquit('dftg_force: cannot pop stack',0, MA_ERR) - else - g_tmp=g_vecs - endif - if(nocca.gt.nopen+nclosed) then + else + g_tmp=g_vecs + endif + if(nocca.gt.nopen+nclosed) then if(.not.ga_destroy ( g_eigen_diag )) call errquit( - ( 'grad_dens: cannot destroy eigendiag',11, GA_ERR) + & 'grad_dens: cannot destroy eigendiag',11, GA_ERR) if (.not. ga_create(mt_dbl, nocca, nocca,'eigen_diag', - , 1, nocca, g_eigen_diag)) - , call errquit('gradients: ga diags?',nocca*nocca, GA_ERR) + , 1, nocca, g_eigen_diag)) + , call errquit('gradients: ga diags?',nocca*nocca, GA_ERR) call ga_zero(g_eigen_diag) endif #if 0 - if (ga_nodeid() .eq. 0) then - mxnoc=max(nocca,noccb) - status=MA_alloc_get(MT_INT,mxnoc, 'indices', l_ind, k_ind) - status=MA_alloc_get(MT_INT,mxnoc, 'indices',l_ind2,k_ind2) - do i=1, nocca - int_mb( k_ind+i-1 ) = i - int_mb( k_ind2+i-1 ) = i - end do - call ga_scatter ( g_eigen_diag, evals, int_mb(k_ind), - $ int_mb(k_ind2), nocca) - end if + if (ga_nodeid() .eq. 0) then + mxnoc=max(nocca,noccb) + status=MA_alloc_get(MT_INT,mxnoc, 'indices', l_ind, k_ind) + status=MA_alloc_get(MT_INT,mxnoc, 'indices',l_ind2,k_ind2) + do i=1, nocca + int_mb( k_ind+i-1 ) = i + int_mb( k_ind2+i-1 ) = i + end do + call ga_scatter ( g_eigen_diag, evals, int_mb(k_ind), + $ int_mb(k_ind2), nocca) + end if #else - call grad_diagb(g_eigen_diag, evals, nocca) + call grad_diagb(g_eigen_diag, evals, nocca) #endif - -C multiply to weighted density - call ga_matmul_patch ('n','n', one, zero, - $ g_tmp, 1, nbf, 1, nocca, - $ g_eigen_diag, 1, nocca, 1, nocca, - $ g_dens(1), 1, nbf, 1, nocca ) - call ga_matmul_patch ('n','t', one, zero, - $ g_dens(1), 1, nbf, 1, nocca, - $ g_vecs, 1, nocca, 1, nbf, - $ g_wdens, 1, nbf, 1, nbf ) - - if(lsmear) then c -c smearing, therefore check new nocs +C multiply to weighted density + call ga_matmul_patch ('n','n', one, zero, + $ g_tmp, 1, nbf, 1, nocca, + $ g_eigen_diag, 1, nocca, 1, nocca, + $ g_dens(1), 1, nbf, 1, nocca ) + call ga_matmul_patch ('n','t', one, zero, + $ g_dens(1), 1, nbf, 1, nocca, + $ g_vecs, 1, nocca, 1, nbf, + $ g_wdens, 1, nbf, 1, nbf ) + + if(lsmear) then c - if (.not. MA_Push_Get(MT_Dbl, nbf, 'tmpm', ltmpm, itmpm)) - & call errquit('dftgforce: failed to alloc tmpm',0, MA_ERR) +c smearing, therefore check new nocs +c + if (.not. MA_Push_Get(MT_Dbl, nbf, 'tmpm', ltmpm, itmpm)) + & call errquit('dftgforce: failed to alloc tmpm',0, MA_ERR) c g_tmp2 = ga_create_atom_blocked(geom, basis, - & 'frac vecs') + & 'frac vecs') call ga_zero(g_tmp2) do i = ga_nodeid()+1, nbf, ga_nnodes() if(occ(i).gt.1.d-9) then call get_col(g_vecs2, nbf, i, DBL_MB(itmpm)) call dscal(nbf, occ(i+nbf), DBL_MB(itmpm), 1) call put_col(g_tmp2, nbf, i, DBL_MB(itmpm)) - endif - enddo - if (.not.ma_pop_stack(ltmpm)) - & call errquit('dftg_force: cannot pop stack',0, MA_ERR) - if(noccb.gt.nclosed) then - if(.not.ga_destroy ( g_eigen_diag )) call errquit( - ( 'grad_dens: cannot destroy eigendiag',11, GA_ERR) - if (.not. ga_create(mt_dbl, noccb, noccb,'eigen_diag', - , 1, noccb, g_eigen_diag)) - , call errquit('gradients: ga diags?',noccb*noccb, GA_ERR) - call ga_zero(g_eigen_diag) + endif + enddo + if (.not.ma_pop_stack(ltmpm)) + & call errquit('dftg_force: cannot pop stack',0, MA_ERR) + if(noccb.gt.nclosed) then + if(.not.ga_destroy ( g_eigen_diag )) call errquit( + & 'grad_dens: cannot destroy eigendiag',11, GA_ERR) + if (.not. ga_create(mt_dbl, noccb, noccb,'eigen_diag', + & 1, noccb, g_eigen_diag)) + & call errquit('gradients: ga diags?',noccb*noccb, + & GA_ERR) + call ga_zero(g_eigen_diag) + endif + else + g_tmp2=g_vecs2 endif - else - g_tmp2=g_vecs2 - endif #if 0 - if (ga_nodeid() .eq. 0) then - do i=1, noccb - int_mb( k_ind+i-1 ) = i - int_mb( k_ind2+i-1 ) = i - end do - call ga_scatter ( g_eigen_diag, evals(nbf+1), int_mb(k_ind), - $ int_mb(k_ind2), noccb ) - status = MA_free_heap ( l_ind ) - status = MA_free_heap ( l_ind2 ) - end if + if (ga_nodeid() .eq. 0) then + do i=1, noccb + int_mb( k_ind+i-1 ) = i + int_mb( k_ind2+i-1 ) = i + end do + call ga_scatter ( g_eigen_diag, evals(nbf+1), int_mb(k_ind), + $ int_mb(k_ind2), noccb ) + status = MA_free_heap ( l_ind ) + status = MA_free_heap ( l_ind2 ) + end if #else - call grad_diagb(g_eigen_diag, evals(nbf+1), noccb) + call grad_diagb(g_eigen_diag, evals(nbf+1), noccb) #endif -C multiply to weighted density and add to spin up part - call ga_matmul_patch ('n','n', one, zero, - $ g_tmp2, 1, nbf, 1, noccb, - $ g_eigen_diag, 1, noccb, 1, noccb, - $ g_dens(1), 1, nbf, 1, noccb ) - call ga_matmul_patch ('n','t', one, one, - $ g_dens(1), 1, nbf, 1, noccb, - $ g_vecs2, 1, noccb, 1, nbf, - $ g_wdens, 1, nbf, 1, nbf ) - call ga_symmetrize(g_wdens) +C multiply to weighted density and add to spin up part + call ga_matmul_patch ('n','n', one, zero, + $ g_tmp2, 1, nbf, 1, noccb, + $ g_eigen_diag, 1, noccb, 1, noccb, + $ g_dens(1), 1, nbf, 1, noccb ) + call ga_matmul_patch ('n','t', one, one, + $ g_dens(1), 1, nbf, 1, noccb, + $ g_vecs2, 1, noccb, 1, nbf, + $ g_wdens, 1, nbf, 1, nbf ) + call ga_symmetrize(g_wdens) - if ( omp2 ) then -C read 2nd order correction to weighted density from disk -C use g_dens(3) as buffer - call util_file_name ('w_a_ao', .true., .true., fname ) - status = file_read_ga ( fname, g_dens(3) ) - call ga_add ( one, g_wdens, mone, g_dens(3), g_wdens ) - call util_file_name ('w_b_ao', .true., .true., fname ) - status = file_read_ga ( fname, g_dens(3) ) - call ga_add ( one, g_wdens, mone, g_dens(3), g_wdens ) - end if + if ( omp2 ) then +c +C read 2nd order correction to weighted density from disk +C use g_dens(3) as buffer +c + call util_file_name ('w_a_ao', .true., .true., fname ) + status = file_read_ga ( fname, g_dens(3) ) + call ga_add ( one, g_wdens, mone, g_dens(3), g_wdens ) + call util_file_name ('w_b_ao', .true., .true., fname ) + status = file_read_ga ( fname, g_dens(3) ) + call ga_add ( one, g_wdens, mone, g_dens(3), g_wdens ) + end if +c +C density matrix +C D_up and D_down (or and b) + call ga_matmul_patch('n', 't', 1.0d0, 0.0d0, + $ g_tmp, 1, nbf, 1, nocca, + $ g_vecs, 1, nocca, 1, nbf, + $ g_dens(1), 1, nbf, 1, nbf) + call ga_matmul_patch('n', 't', 1.0d0, 0.0d0, + $ g_tmp2, 1, nbf, 1, noccb, + $ g_vecs2, 1, noccb, 1, nbf, + $ g_vecs, 1, nbf, 1, nbf) -C density matrix -C D_up and D_down (or and b) - call ga_matmul_patch('n', 't', 1.0d0, 0.0d0, - $ g_tmp, 1, nbf, 1, nocca, - $ g_vecs, 1, nocca, 1, nbf, - $ g_dens(1), 1, nbf, 1, nbf) - call ga_matmul_patch('n', 't', 1.0d0, 0.0d0, - $ g_tmp2, 1, nbf, 1, noccb, - $ g_vecs2, 1, noccb, 1, nbf, - $ g_vecs, 1, nbf, 1, nbf) - - if ( .not. omp2 ) then -C D+ and D- (Formalism from Dupuis & King, JCP 68(9), p4000 - if (.not. osep) then + if ( .not. omp2 ) then +c +C D+ and D- (Formalism from Dupuis & King, JCP 68(9), p4000 +c + if (.not. osep) then call ga_dadd ( one, g_dens(1), mone, g_vecs, g_dens(2) ) call ga_dadd ( one, g_dens(1), one, g_vecs, g_dens(1) ) - else - call ga_copy (g_vecs,g_dens(2)) - endif - call ga_symmetrize(g_dens(1)) - call ga_symmetrize(g_dens(2)) - else ! UMP2 -C g_dens(1) = D(a+b) (HF+(2)) for 1-el. contribution -C g_dens(2) = D(a) (HF) for 2-el. contr. -C g_dens(3) = D(b) (HF) " -C g_dens(4) = D(a) (HF+2(2)) " -C g_dens(5) = D(b) (HF+2(2)) " + else + call ga_copy (g_vecs,g_dens(2)) + endif + call ga_symmetrize(g_dens(1)) + call ga_symmetrize(g_dens(2)) + else ! UMP2 +c +C g_dens(1) = D(a+b) (HF+(2)) for 1-el. contribution +C g_dens(2) = D(a) (HF) for 2-el. contr. +C g_dens(3) = D(b) (HF) " +C g_dens(4) = D(a) (HF+2(2)) " +C g_dens(5) = D(b) (HF+2(2)) " +c +C move HF matrices to g_dens(2:3) + call ga_copy ( g_dens(1), g_dens(2) ) + call ga_copy ( g_vecs, g_dens(3) ) -C move HF matrices to g_dens(2:3) - call ga_copy ( g_dens(1), g_dens(2) ) - call ga_copy ( g_vecs, g_dens(3) ) - - call ga_dadd ( one, g_dens(1), one, g_dens(3), g_dens(1) ) -C read and add MP2 contribution for spin up - call util_file_name ('p_a_ao', .true., .true., fname ) - status = file_read_ga ( fname, g_dens(4) ) - call ga_dadd ( one, g_dens(4), one, g_dens(1), g_dens(1) ) - call ga_dadd ( two, g_dens(4), one, g_dens(2), g_dens(4) ) -C spin down - call util_file_name ('p_b_ao', .true., .true., fname ) - status = file_read_ga ( fname, g_dens(5) ) - call ga_dadd ( one, g_dens(5), one, g_dens(1), g_dens(1) ) - call ga_dadd ( two, g_dens(5), one, g_dens(3), g_dens(5) ) - call ga_symmetrize(g_dens(1)) - call ga_symmetrize(g_dens(2)) - call ga_symmetrize(g_dens(3)) - call ga_symmetrize(g_dens(4)) - call ga_symmetrize(g_dens(5)) - end if ! UMP2 + call ga_dadd ( one, g_dens(1), one, g_dens(3), g_dens(1) ) +c +C read and add MP2 contribution for spin up +c + call util_file_name ('p_a_ao', .true., .true., fname ) + status = file_read_ga ( fname, g_dens(4) ) + call ga_dadd ( one, g_dens(4), one, g_dens(1), g_dens(1) ) + call ga_dadd ( two, g_dens(4), one, g_dens(2), g_dens(4) ) +c +C spin down +c + call util_file_name ('p_b_ao', .true., .true., fname ) + status = file_read_ga ( fname, g_dens(5) ) + call ga_dadd ( one, g_dens(5), one, g_dens(1), g_dens(1) ) + call ga_dadd ( two, g_dens(5), one, g_dens(3), g_dens(5) ) + call ga_symmetrize(g_dens(1)) + call ga_symmetrize(g_dens(2)) + call ga_symmetrize(g_dens(3)) + call ga_symmetrize(g_dens(4)) + call ga_symmetrize(g_dens(5)) + end if ! UMP2 c else if (scftype .eq. 'MCSCF') then c @@ -398,35 +448,35 @@ c call util_file_name('mcpdm',.true.,.false.,pdmfilename) if (eaf_open(pdmfilename, eaf_r, pdmfile) .ne. 0) $ call errquit('mcscf grad: failed opening 2pdm file',0, - & GA_ERR) + & GA_ERR) offset = 0.0d0 if (.not. ma_push_get(mt_dbl,nbf*nbf,'buffer',l_buf,k_buf)) $ call errquit('mcscf grad: memory problem',nbf**2, - & MA_ERR) + & MA_ERR) if (eaf_read(pdmfile, offset, dbl_mb(k_buf), 8*nbf**2).ne.0) $ call errquit('mcscf grad: failed reading lagrangian',0, - & DISK_ERR) + & DISK_ERR) call ga_put(g_wdens, 1, nbf, 1, nbf, dbl_mb(k_buf), nbf) offset = offset + 8*nbf**2 if (eaf_read(pdmfile, offset, dbl_mb(k_buf), 8*nbf**2).ne.0) $ call errquit('mcscf grad: failed reading 1-density',0, - & DISK_ERR) + & DISK_ERR) call ga_put(g_dens(1), 1, nbf, 1, nbf, dbl_mb(k_buf), nbf) offset = offset + 8*nbf**2 if (eaf_read(pdmfile, offset, pdm2, 8*nopen**4).ne.0) $ call errquit('mcscf grad: failed reading 2pdm ',0, - & DISK_ERR) + & DISK_ERR) call ga_get(g_vecs, 1, nbf, nclosed+1, nclosed+nopen, $ coeff, nbf) if (eaf_close(pdmfile).ne.0) $ call errquit('mcscf: failed closing 2pdm file',0, - & DISK_ERR) + & DISK_ERR) * call MA_summarize_allocated_blocks() diff --git a/src/gradients/grad_force.F b/src/gradients/grad_force.F index 83ac80c2e4..484c2e5585 100644 --- a/src/gradients/grad_force.F +++ b/src/gradients/grad_force.F @@ -132,7 +132,7 @@ c character*16 tag character*32 theory - character*8 scftype + character*8 scftype, lscftype ! lscftype is just for calling grad2 character*32 rtdb_string c @@ -215,7 +215,8 @@ C get SCF MO vectors for density if (.not. rtdb_cget(rtdb, 'mcscf:input vectors', 1, movecs_in)) $ call errquit('gradients: MCSCF MO vectors not defined',0, & RTDB_ERR) - scftype = 'mcscf' + scftype = 'mcscf' + lscftype = 'mcscf' else if (theory .eq. 'dft') then odft = .true. if (.not. rtdb_cget(rtdb, 'dft:input vectors', 1, movecs_in)) @@ -228,11 +229,11 @@ C get SCF MO vectors for density & RTDB_ERR) if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) $ ipol = 1 - if (ipol .eq. 1) then - scftype = 'rhf' - else - scftype = 'uhf' - endif + if (.not. rtdb_cget(rtdb, 'dft:scftype', 1, scftype)) + & call errquit('gradients: scftype not defined',0, + & RTDB_ERR) + lscftype = scftype + if (scftype.eq.'ROHF') lscftype = 'UHF' jfac = 1.0d0 if (ocdfit) jfac = 0.0d0 kfac = xfac(1) @@ -240,6 +241,7 @@ C get SCF MO vectors for density if (.not. rtdb_cget(rtdb, 'scf:scftype', 1, scftype)) $ call errquit('gradients: scftype not defined',0, & RTDB_ERR) + lscftype = scftype if (.not. rtdb_cget(rtdb, 'scf:input vectors', 1, movecs_in)) $ call errquit('gradients: SCF MO vectors not defined',0, & RTDB_ERR) @@ -267,12 +269,17 @@ C scftype: MCSCF, RHF, ROHF or UHF if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, noc)) & call errquit('gradients: rtdb_get of noc failed', 0, & RTDB_ERR) - if (ipol .eq. 1) then + if (scftype.eq.'RHF') then nclosed = noc(1) nopen = 0 - else + elseif (scftype.eq.'ROHF') then nclosed = min(noc(1),noc(2)) nopen = abs(noc(1) - noc(2)) + elseif (scftype.eq.'UHF') then + nclosed = min(noc(1),noc(2)) + nopen = abs(noc(1) - noc(2)) + else + call errquit("grad_force: invalid scftype",0,UERR) endif else if (.not. rtdb_get(rtdb, 'scf:nopen', mt_int, 1, nopen)) @@ -326,6 +333,10 @@ C # of eigenvalues and density matrices else ! ROHF nbf2 = nbf ndens = 3 + if (odft) then + nbf2 = 2*nbf + ndens = 2 + endif end if end if @@ -463,7 +474,7 @@ c & frac_occ )) frac_occ=.false. call grad_dens(geom, basis, g_dens, g_wdens, g_eigen_diag, $ dbl_mb(k_evals), dbl_mb(k_occ), ndens, nbf, nbf2, - $ nopen, nclosed, scftype, movecs_in, omp2, + $ nopen, nclosed, scftype, movecs_in, omp2, odft, $ dbl_mb(k_pdm2), dbl_mb(k_coeff),frac_occ,.false.) C free temporary arrays @@ -853,7 +864,7 @@ c $ lscratch, dbl_mb(k_scr), lbuf/12, dbl_mb(k_buf), $ int_mb(k_labels), maxq, int_mb(k_list), dbl_mb(k_q4), $ tol2e, nsh, - $ log_mb(k_act), oskel, scftype, omp2, nopen, nbf, + $ log_mb(k_act), oskel, lscftype, omp2, nopen, nbf, $ dbl_mb(k_pdm2),dbl_mb(k_pdm2a),dbl_mb(k_pdm2b), ! MCSCF $ dbl_mb(k_pdm2c),dbl_mb(k_pdm2d), dbl_mb(k_coeff), ! MCSCF $ nshblocks, @@ -887,7 +898,7 @@ c $ lscratch, dbl_mb(k_scr), lbuf/12, dbl_mb(k_buf), $ int_mb(k_labels), maxq, int_mb(k_list), dbl_mb(k_q4), $ tol2e, nsh, - $ log_mb(k_act), oskel, scftype, omp2, nopen, nbf, + $ log_mb(k_act), oskel, lscftype, omp2, nopen, nbf, $ dbl_mb(k_pdm2),dbl_mb(k_pdm2a),dbl_mb(k_pdm2b), ! MCSCF $ dbl_mb(k_pdm2c),dbl_mb(k_pdm2d), dbl_mb(k_coeff), ! MCSCF $ nshblocks, @@ -920,7 +931,7 @@ c $ lscratch, dbl_mb(k_scr), lbuf/12, dbl_mb(k_buf), $ int_mb(k_labels), maxq, int_mb(k_list), dbl_mb(k_q4), $ tol2e, nsh, - $ log_mb(k_act), oskel, scftype, omp2, nopen, nbf, + $ log_mb(k_act), oskel, lscftype, omp2, nopen, nbf, $ dbl_mb(k_pdm2),dbl_mb(k_pdm2a),dbl_mb(k_pdm2b), ! MCSCF $ dbl_mb(k_pdm2c),dbl_mb(k_pdm2d), dbl_mb(k_coeff), ! MCSCF $ nshblocks, diff --git a/src/hessian/analytic/hess_init.F b/src/hessian/analytic/hess_init.F index ef06175731..5c876639ac 100644 --- a/src/hessian/analytic/hess_init.F +++ b/src/hessian/analytic/hess_init.F @@ -27,7 +27,7 @@ c c integer rtdb, mult, g_vecs(2) integer rtdb, mult integer dftnoc(2), nbsize - logical oprint, omp2 + logical oprint, omp2, odft logical cdfit, frac_occ integer nbf_cd, nbf2, mxnocc integer g_eigen_diag @@ -53,6 +53,7 @@ c c c get geometry and basis set handles and associated useful information c + odft = .false. if (oprint) write(LuOut,*) 'HESS: set up geometry and basis' if (.not. geom_create(geom, 'geometry')) * call errquit('hess_init: geom_create problem', 555, GEOM_ERR) @@ -181,6 +182,7 @@ c nopen = nopen + 1 kfac(2) = 1.0d0 endif elseif (theory .eq. 'dft') then + odft = .true. if (.not. rtdb_get(rtdb, 'dft:mult', MT_INT, 1,mult)) * mult = 1 nopen = mult - 1 @@ -324,7 +326,7 @@ c if (oprint) write(LuOut,*) 'HESS: getting densities' call grad_dens(geom, basis, g_dens, g_wdens, g_eigen_diag, $ dbl_mb(k_evals), dbl_mb(k_occ), ndens, nbf, nbf2, - $ nopen, nclosed, scftype, movecs_in, omp2, + $ nopen, nclosed, scftype, movecs_in, omp2, odft, $ dbl_mb(k_pdm2), dbl_mb(k_coeff),frac_occ,.true.) c c free temporary arrays diff --git a/src/nwdft/dftgrad/dft_gradients.F b/src/nwdft/dftgrad/dft_gradients.F index 80bbbd54c2..4e6e1073af 100644 --- a/src/nwdft/dftgrad/dft_gradients.F +++ b/src/nwdft/dftgrad/dft_gradients.F @@ -65,6 +65,7 @@ c integer noc(2) external grad_norm, grad_max character*255 title_vecs, basis_vecs character*20 scftype_vecs + character*80 scftype logical status,frac_occ integer me, nproc, max_sh_bf, max_at_bf, nat, max_sh_bfcd, $ lforce, nactive, i, nbf_vecs, nsets, ispin, @@ -226,18 +227,40 @@ c $ call errquit('dft_gradient: DFT MO vectors not defined',0, & RTDB_ERR) status = movecs_read_header(movecs_in, title_vecs, basis_vecs, - $ scftype_vecs, nbf_vecs, nsets, nmo, 2) -c - if (ipol .ne. nsets)then ! 1 for RHF, 2 for UHF - write (LuOut,*) 'dft_gradient: ERROR ipol, nsets:',ipol,nsets - call errquit('dft_gradient: ERROR ipol, nsets disagree',2, - & INPUT_ERR) - endif + $ scftype_vecs, nbf_vecs, nsets, nmo, 2) +c +c ipol - number of spin channels (RKS=1, ROKS=2, UKS=2) +c nsets - number of sets of vectors (RKS=1, ROKS=1, UKS=2) +c + if (.not. rtdb_cget(rtdb, 'dft:scftype', 1, scftype)) + $ call errquit('dft_gradient: DFT scftype not defined',0, + & RTDB_ERR) + if (scftype.eq.'RHF') then + if (ipol .ne. nsets .or. ipol.ne.1)then + write (LuOut,*) 'dft_gradient: ERROR ipol, nsets:',ipol,nsets + call errquit('dft_gradient: ERROR ipol, nsets disagree',2, + & INPUT_ERR) + endif + elseif (scftype.eq.'ROHF') then + if (nsets.ne.1.or.ipol.ne.2) then + write (LuOut,*) 'dft_gradient: ERROR ipol, nsets:',ipol,nsets + call errquit('dft_gradient: ERROR ipol, nsets disagree',2, + & INPUT_ERR) + endif + elseif (scftype.eq.'UHF') then + if (nsets.ne.2.or.ipol.ne.2) then + write (LuOut,*) 'dft_gradient: ERROR ipol, nsets:',ipol,nsets + call errquit('dft_gradient: ERROR ipol, nsets disagree',2, + & INPUT_ERR) + endif + else + call errquit('dft_gradient: illegal scftype',0,UERR) + endif c c Should check much more info than just nbf for consistency c c -c get mo eigevectors +c get mo eigenvectors c if (nbf_ao .ne. nbf_vecs)then write(LuOut,*)'dft_gradient movecs output = ',movecs_in @@ -247,9 +270,9 @@ c status = .true. do ispin = 1, ipol status = status .and. - $ movecs_read(movecs_in, ispin, - & dbl_mb(k_occ+(ispin-1)*nbf_ao), - $ dbl_mb(k_evals(ispin)), g_vecs(ispin)) + $ movecs_read(movecs_in, min(ispin,nsets), + & dbl_mb(k_occ+(ispin-1)*nbf_ao), + $ dbl_mb(k_evals(ispin)), g_vecs(ispin)) enddo endif c @@ -261,11 +284,11 @@ c c if(frac_occ) then c -c smearing, therefore check new nocs +c smearing, therefore check new nocs c - if (.not. MA_Push_Get(MT_Dbl, nbf_ao, 'tmpm', ltmpm, itmpm)) - & call errquit('dftgforce: failed to alloc tmpm',0, MA_ERR) - rhffact = one + if (.not. MA_Push_Get(MT_Dbl, nbf_ao, 'tmpm', ltmpm, itmpm)) + & call errquit('dftgforce: failed to alloc tmpm',0, MA_ERR) + rhffact = one c do ispin=1,ipol g_tmp(ispin) = ga_create_atom_blocked(geom, ao_bas_han, @@ -283,8 +306,8 @@ c if(dbl_mb(ipoint+i).gt.toll) noc(ispin)=i enddo enddo - if (.not.ma_pop_stack(ltmpm)) - & call errquit('dftg_force: cannot pop stack',0, MA_ERR) + if (.not.ma_pop_stack(ltmpm)) + & call errquit('dftg_force: cannot pop stack',0, MA_ERR) else do ispin=1,ipol @@ -293,12 +316,12 @@ c endif do ispin = 1, ipol c -c dens = vecs*vecs +c dens = vecs*vecs c - if (odftps) call pstat_on(ps_dgemm) + if (odftps) call pstat_on(ps_dgemm) call ga_dgemm('n', 't', nbf_ao, nbf_ao, noc(ispin), rhffact, $ g_tmp(ispin), g_vecs(ispin), 0.0d0, iga_dens(ispin)) - if (odftps) call pstat_off(ps_dgemm) + if (odftps) call pstat_off(ps_dgemm) call ga_symmetrize(iga_dens(ispin)) c c free temporary arrays @@ -420,10 +443,10 @@ c $ call errquit('dftg_force: could not alloc svec',0, MA_ERR) ippp=k_wdens c - if (odftps) call pstat_on(ps_vcoul) - call xc_rep_init(rtdb, geom, ao_bas_han,iga_dens,iga_dens, - & nbf_ao,ipol,.true.,.true.) - call dftg_cdfit(ao_bas_han, cd_bas_han, + if (odftps) call pstat_on(ps_vcoul) + call xc_rep_init(rtdb, geom, ao_bas_han,iga_dens,iga_dens, + & nbf_ao,ipol,.true.,.true.) + call dftg_cdfit(ao_bas_han, cd_bas_han, $ nbf_cd, nat, tol2e, dbl_mb(k_scr), $ lscratch, dbl_mb(k_buf), lbuf, $ dbl_mb(isvec), dbl_mb(ippp), max_sh_bf, @@ -433,17 +456,18 @@ c . errquit(' dftggrad: xcrepclose failed ',0, 0) c call ga_dgop(msg_grad_2el, dbl_mb(k_frc_2el), lforce, '+') - if (odftps) call pstat_off(ps_vcoul) + if (odftps) call pstat_off(ps_vcoul) c - if (.not.ma_chop_stack(l_buf)) + if (.not.ma_chop_stack(l_buf)) $ call errquit('dft_gradient: cannot chop stack',0, MA_ERR) c -c restore alpha DM in g_dens(1) +c restore alpha DM in g_dens(1) c - if (ipol .eq. 2)then - onem = -1.d0 - call ga_dadd(one, iga_dens(1), onem, iga_dens(2), iga_dens(1)) - endif + if (ipol .eq. 2)then + onem = -1.d0 + call ga_dadd(one, iga_dens(1), onem, iga_dens(2), + & iga_dens(1)) + endif endif c c get exchange-correlation contribution to the gradient diff --git a/src/nwdft/dftgrad/dftg_getxc.F b/src/nwdft/dftgrad/dftg_getxc.F index f9c415944b..c72cdc5953 100644 --- a/src/nwdft/dftgrad/dftg_getxc.F +++ b/src/nwdft/dftgrad/dftg_getxc.F @@ -61,20 +61,20 @@ c if (xc_gotxc())then c c Compute via direct numerical quadrature. - if(.not.grid_written) then + if(.not.grid_written) then c -c check if we can get the grid from a file +c check if we can get the grid from a file c - grid_written=grid_reopen(geom) - endif - if(grid_written) then - call grid_setquad(rtdb) - call grid_packing_info - endif - call dftg_gridv0(rtdb, geom,ao_bas_han,ipol,nbf_ao, - . iga_dens, force, natom, oactive, - & nactive, rdens_atom, cetobfr) - oreopen=.false. + grid_written=grid_reopen(geom) + endif + if(grid_written) then + call grid_setquad(rtdb) + call grid_packing_info + endif + call dftg_gridv0(rtdb, geom,ao_bas_han,ipol,nbf_ao, + . iga_dens, force, natom, oactive, + & nactive, rdens_atom, cetobfr) + oreopen=.false. c!!! BGJ test !!! c diff --git a/src/nwdft/dftgrad/dftg_quadv0b.F b/src/nwdft/dftgrad/dftg_quadv0b.F index 92a38cdc40..4a7cc008a1 100644 --- a/src/nwdft/dftgrad/dftg_quadv0b.F +++ b/src/nwdft/dftgrad/dftg_quadv0b.F @@ -1,4 +1,4 @@ - Subroutine dftg_quadv0_b(ictr, ldew, AO_bas_han, ipol, GRAD, kske, + subroutine dftg_quadv0_b(ictr, ldew, AO_bas_han, ipol, GRAD, kske, & nbf_ao, mbf_ao, nat, nq, chi, delchi, & heschi, Amat, Cmat, Mmat, ccrap, I ibf, iniz, ifin, cetobfr, diff --git a/src/nwdft/input_dft/dft_inpana.F b/src/nwdft/input_dft/dft_inpana.F index 6c2f835aac..cecabc5512 100644 --- a/src/nwdft/input_dft/dft_inpana.F +++ b/src/nwdft/input_dft/dft_inpana.F @@ -137,7 +137,9 @@ c c odd # of electrons or not a singlet state --> LSD c if ((.not.even).or.(mult.ne.1).or.(theory.eq.'sodft').or. - & (scftype.eq.'UHF')) ipol=2 + & (scftype.eq.'UHF').or.(scftype.eq.'ROHF')) then + ipol=2 + endif noc(2)=0 c c Calculate number of occupied orbitals. @@ -336,9 +338,11 @@ c call util_print_centered & (LuOut,'General Information',20,.true.) write(LuOut,9020) - if (ipol.eq.1)then + if (scftype.eq."RHF")then write(LuOut,9050) - elseif (ipol.eq.2)then + elseif (scftype.eq."ROHF")then + write(LuOut,9052) + elseif (scftype.eq."UHF")then write(LuOut,9055) endif write(LuOut,8150)ncenters @@ -670,6 +674,7 @@ c 9040 format(10x,'Convergence on density requested: ',1Pd8.2) 9045 format(10x,'Convergence on gradient requested: ',1Pd8.2) 9050 format(10x,'Wavefunction type: closed shell.') + 9052 format(10x,'Wavefunction type: restricted open shell.') 9055 format(10x,'Wavefunction type: spin polarized.') 9056 format(10x,'Use of symmetry is: ',a3, & '; symmetry adaption is: ',a3) diff --git a/src/nwdft/scf_dft_cg/dft_cg_info.F b/src/nwdft/scf_dft_cg/dft_cg_info.F index 77ef3ef281..26fc83078f 100644 --- a/src/nwdft/scf_dft_cg/dft_cg_info.F +++ b/src/nwdft/scf_dft_cg/dft_cg_info.F @@ -187,7 +187,7 @@ c $ nopen = 0 if (nopen .gt. nelec) call errquit $ ('scf: nopen > nelec ', nopen, INPUT_ERR) if (mod(nelec-nopen,2) .ne. 0) call errquit - $ ('scf: no. of closed-shell electrons is not even!',nopen, + $ ('dft: no. of closed-shell electrons is not even!',nopen, & INPUT_ERR) c nclosed = (nelec-nopen) / 2 c diff --git a/src/nwdft/scf_dft_cg/dft_roks_fock.F b/src/nwdft/scf_dft_cg/dft_roks_fock.F index 4f290314d3..a872738235 100644 --- a/src/nwdft/scf_dft_cg/dft_roks_fock.F +++ b/src/nwdft/scf_dft_cg/dft_roks_fock.F @@ -151,7 +151,12 @@ c cfock = closed shell AO fock c odens = open shell density c ocoul = open shell coulomb c oexch = open shell exchange -c +c + g_a_xc = 0 + g_b_xc = 0 + g_adens = 0 + g_bdens = 0 +c g_cdens = ga_create_atom_blocked(geom, basis, 'rohf: cdens') g_cfock = ga_create_atom_blocked(geom, basis, 'rohf: cfock') g_hcore = ga_create_atom_blocked(geom, basis, 'rohf: hcore') diff --git a/src/task/task_gradient.F b/src/task/task_gradient.F index 9e41ceecad..4a8faae523 100644 --- a/src/task/task_gradient.F +++ b/src/task/task_gradient.F @@ -289,11 +289,6 @@ c == restricted open-shell DFT == if(theory.eq.'dft') then if (.not. rtdb_get(rtdb,'dft:rodft',mt_log,1,rodft)) 1 rodft = .false. - if (rodft) then - numerical = .true. ! do numerical gradients for restricted-open shell - if (ga_nodeid().eq.0) write(LuOut,*) - 1 'RODFT - numerical derivatives only' - end if end if c c Currently cosmo does not work with analytic gradients diff --git a/src/util/bgj.F b/src/util/bgj.F index 0f9abecda0..183cc60a49 100644 --- a/src/util/bgj.F +++ b/src/util/bgj.F @@ -258,10 +258,10 @@ cDEBUG status = movecs_read_header(movecs_in, title_vecs, basis_vecs, & scftype_vecs, nbf_vecs, nsets, nmo, 2) c -c ipol 1 closed-shell (RKS) -c ipol 2 open-shell (both ROKS and UKS) -c nsets 1 RKS and ROKS -c nsets 2 UKS +c ipol 1 closed-shell (RKS) +c ipol 2 open-shell (both ROKS and UKS) +c nsets 1 RKS and ROKS +c nsets 2 UKS c if (ipol .ne. nsets)then if (ipol.eq.1.and.nsets.eq.2) then @@ -302,7 +302,7 @@ c & 'bgj_get_scf_dens:beta density') endif c -c get mo eigevectors +c get mo eigenvectors c if (nbf_ao .ne. nbf_vecs)then write(6,*)'bgj_get_scf_dens movecs output = ',movecs_in