diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 0c2d9e6714..d78ce6f42f 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -629,6 +629,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np chem_library_h4_sto6g_0.000 let "myexit+=$?" +./runtests.mpi.unix procs $np dft_pt13_spinsetf +let "myexit+=$?" # superheavy elements check source ./qa_funcs.sh strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null diff --git a/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.nw b/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.nw new file mode 100644 index 0000000000..a51b289a68 --- /dev/null +++ b/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.nw @@ -0,0 +1,30 @@ +echo +start + +geometry units angstrom noprint + pt 0.000000 0.000000 0.000000 + pt 0.000000 0. 2.67401333 + symmetry ih +end + +basis "ao basis" spherical +* library def2-svp +end + +basis "cd basis" spherical +* library "weigend coulomb fitting" +end + +ecp +* library def2-ecp +end + +dft + xc pbe96 cpbe96 + mult 27 + noprint "final vectors analysis" multipole inertia + smear +end +set dft:spinset f +task dft gradient + diff --git a/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.out b/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.out new file mode 100644 index 0000000000..8210a2173e --- /dev/null +++ b/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.out @@ -0,0 +1,983 @@ + argument 1 = /data/edo/nwchem/nwchem-symrot/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.nw + + + +============================== echo of input deck ============================== +echo +start + +geometry units angstrom noprint + pt 0.000000 0.000000 0.000000 + pt 0.000000 0. 2.67401333 + symmetry ih +end + +basis "ao basis" spherical +* library def2-svp +end + +basis "cd basis" spherical +* library "weigend coulomb fitting" +end + +ecp +* library def2-ecp +end + +dft + xc pbe96 cpbe96 + mult 27 + noprint "final vectors analysis" multipole inertia + smear +end +set dft:spinset f +task dft gradient + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = durian + program = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem + date = Fri Aug 11 16:37:26 2023 + + compiled = Fri_Aug_11_15:57:16_2023 + source = /data/edo/nwchem/nwchem-symrot + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-664-g1840480707 + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-symrot/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.nw + prefix = dft_pt13_spinsetf. + data base = ./dft_pt13_spinsetf.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + autoz: excessive number of variables 1632 546 + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * def2-svp on all atoms + + + + + Summary of "cd basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * weigend coulomb fitting on all atoms + + + smearing value not found; defaulting to 1d-3 Hartree. + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + pt (Platinum) + ------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.65595630E+01 -0.538088 + 1 S 1.38924400E+01 0.914022 + + 2 S 5.85310447E+00 1.000000 + + 3 S 1.24986406E+00 1.000000 + + 4 S 5.56064395E-01 1.000000 + + 5 S 1.37930938E-01 1.000000 + + 6 S 4.89890341E-02 1.000000 + + 7 P 8.10000000E+00 0.729556 + 7 P 7.20000000E+00 -0.954418 + 7 P 1.55884029E+00 0.571405 + 7 P 7.32304022E-01 0.495082 + + 8 P 3.02704847E-01 1.000000 + + 9 P 5.00000000E-02 1.000000 + + 10 D 4.62995368E+00 -0.087774 + 10 D 2.19802413E+00 0.211584 + 10 D 9.36299913E-01 0.465339 + 10 D 3.71600282E-01 0.411292 + + 11 D 1.31559286E-01 1.000000 + + 12 F 6.68130000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + pt def2-svp 12 32 6s3p2d1f + + + Basis "cd basis" -> "cd basis" (spherical) + ----- + pt (Platinum) + ------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.73032355E+01 0.425441 + 1 S 1.60607263E+01 -2.874360 + 1 S 9.73447660E+00 7.433524 + 1 S 5.78299470E+00 -6.814068 + + 2 S 3.40176150E+00 1.000000 + + 3 S 2.02089640E+00 1.000000 + + 4 S 1.13115080E+00 1.000000 + + 5 S 6.65382800E-01 1.000000 + + 6 S 3.91401600E-01 1.000000 + + 7 S 2.30236300E-01 1.000000 + + 8 S 1.12602500E-01 1.000000 + + 9 P 6.16853560E+00 1.000000 + + 10 P 2.74292610E+00 1.000000 + + 11 P 1.20255030E+00 1.000000 + + 12 P 5.22814900E-01 1.000000 + + 13 P 2.26665100E-01 1.000000 + + 14 D 3.09540100E+00 1.000000 + + 15 D 1.37850360E+00 1.000000 + + 16 D 6.22050500E-01 1.000000 + + 17 D 2.82954100E-01 1.000000 + + 18 D 1.29053600E-01 1.000000 + + 19 F 1.68325980E+00 -0.019875 + 19 F 7.16371800E-01 0.018027 + + 20 F 3.08339100E-01 1.000000 + + 21 G 2.15582370E+00 1.000000 + + 22 G 8.34377900E-01 1.000000 + + 23 G 3.20914600E-01 1.000000 + + + + Summary of "cd basis" -> "cd basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + pt weigend coulomb fitting 23 89 8s5p5d2f3g + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + pt def2-svp 12 32 6s3p2d1f + + + Symmetry analysis of basis + -------------------------- + + ag 18 + t1g 18 + t2g 12 + gg 40 + hg 120 + au 0 + t1u 63 + t2u 51 + gu 44 + hu 50 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 13 + No. of electrons : 234 + Alpha electrons : 130 + Beta electrons : 104 + Charge : 0 + Spin multiplicity: 27 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 416 + number of shells: 156 + A Charge density fitting basis will be used. + CD basis - number of functions: 1157 + number of shells: 299 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + pt 1.35 123 15.0 590 + Grid pruning is: on + Number of quadrature shells: 246 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + Smearing applied: 0.10D-02 (hartree) + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1729.72359172 + + Non-variational initial energy + ------------------------------ + + Total energy = -1541.060616 + 1-e energy = -10528.104730 + 2-e energy = 5065.226584 + HOMO = -0.343000 + LUMO = -0.343000 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + Warning - the HOMO and LUMO are degenerate and you are using symmetry. + This can lead to non-variational energies and poor convergence. + Modify the initial guess, or use an open-shell wavefunction, or turn + off symmetry. + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 t1g 3 t2g 4 gg 5 hg + 6 au 7 t1u 8 t2u 9 gu 10 hu + + Orbital symmetries: + + 1 ag 2 ag 3 t1u 4 t1u 5 t1u + 6 hg 7 hg 8 hg 9 hg 10 hg + 11 t2u 12 t2u 13 t2u 14 t1u 15 t1u + 16 t1u 17 ag 18 hg 19 hg 20 hg + 21 hg 22 hg 23 gu 24 gu 25 gu + 26 gu 27 t1u 28 t1u 29 t1u 30 gg + 31 gg 32 gg 33 gg 34 hg 35 hg + 36 hg 37 hg 38 hg 39 t2u 40 t2u + 41 t2u 42 hu 43 hu 44 hu 45 hu + 46 hu 47 t1u 48 t1u 49 t1u 50 t1g + 51 t1g 52 t1g 53 ag 54 t1u 55 t1u + 56 t1u 57 hg 58 hg 59 hg 60 hg + 61 hg 62 ag 63 t2u 64 t2u 65 t2u + 66 gu 67 gu 68 gu 69 gu 70 gg + 71 gg 72 gg 73 gg 74 t1u 75 t1u + 76 t1u 77 hg 78 hg 79 hg 80 hg + 81 hg 82 hg 83 hg 84 hg 85 hg + 86 hg 87 hu 88 hu 89 hu 90 hu + 91 hu 92 t2u 93 t2u 94 t2u 95 gg + 96 gg 97 gg 98 gg 99 hu 100 hu + 101 hu 102 hu 103 hu 104 gu 105 gu + 106 gu 107 gu 108 t1g 109 t1g 110 t1g + 111 t1u 112 t1u 113 t1u 114 t2g 115 t2g + 116 t2g 117 hg 118 hg 119 hg 120 hg + 121 hg 122 hg 123 hg 124 hg 125 hg + 126 hg 127 ag 128 t2u 129 t2u 130 t2u + 131 t1u 132 t1u 133 t1u 134 gu 135 gu + 136 gu 137 gu 138 hg 139 hg 140 hg + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 t1g 3 t2g 4 gg 5 hg + 6 au 7 t1u 8 t2u 9 gu 10 hu + + Orbital symmetries: + + 1 ag 2 ag 3 t1u 4 t1u 5 t1u + 6 hg 7 hg 8 hg 9 hg 10 hg + 11 t2u 12 t2u 13 t2u 14 t1u 15 t1u + 16 t1u 17 ag 18 hg 19 hg 20 hg + 21 hg 22 hg 23 gu 24 gu 25 gu + 26 gu 27 t1u 28 t1u 29 t1u 30 gg + 31 gg 32 gg 33 gg 34 hg 35 hg + 36 hg 37 hg 38 hg 39 t2u 40 t2u + 41 t2u 42 hu 43 hu 44 hu 45 hu + 46 hu 47 t1u 48 t1u 49 t1u 50 t1g + 51 t1g 52 t1g 53 ag 54 t1u 55 t1u + 56 t1u 57 hg 58 hg 59 hg 60 hg + 61 hg 62 ag 63 t2u 64 t2u 65 t2u + 66 gu 67 gu 68 gu 69 gu 70 gg + 71 gg 72 gg 73 gg 74 t1u 75 t1u + 76 t1u 77 hg 78 hg 79 hg 80 hg + 81 hg 82 hg 83 hg 84 hg 85 hg + 86 hg 87 hu 88 hu 89 hu 90 hu + 91 hu 92 t2u 93 t2u 94 t2u 95 gg + 96 gg 97 gg 98 gg 99 hu 100 hu + 101 hu 102 hu 103 hu 104 gu 105 gu + 106 gu 107 gu 108 t1g 109 t1g 110 t1g + 111 t1u 112 t1u 113 t1u 114 t2g 115 t2g + 116 t2g 117 hg 118 hg 119 hg 120 hg + 121 hg 122 hg 123 hg 124 hg 125 hg + 126 hg 127 ag 128 t2u 129 t2u 130 t2u + 131 t1u 132 t1u 133 t1u 134 gu 135 gu + 136 gu 137 gu 138 hg 139 hg 140 hg + + WARNING: movecs_in_org=atomic not equal to movecs_in=./dft_pt13_spinsetf.movecs + Time after variat. SCF: 8.8 + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 200225792. + This is reduced with Schwarz screening to: 131565941. + Incore requires a per proc buffer size of: 33873490. + Minimum dble words available (all nodes) is: 52386532 + This is reduced (for later use) to: 51239618 + proc 0 Suggested buffer size is: 33873490 + Max Suggested buffer size is: 33873490 + no. integral batches is: 1000 + + 33.873 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + Time prior to 1st pass: 11.1 + + Grid_pts file = ./dft_pt13_spinsetf.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 19 Max. recs in file = 506129 + + sigma= 0.10D-02 eFermi= -0.23268 T*S= -7.71E-04 nel(1)= 121.00 nel(2)= 113.00 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.94 25942312 + Stack Space remaining (MW): ********** 2305843009206029500 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1551.6787044968 -5.47D+03 2.58D-02 4.16D-01 20.0 + 1.61D-02 5.16D-01 + sigma= 0.10D-02 eFermi= -0.19058 T*S= -4.04E-04 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 2 -1551.0730591876 6.06D-01 8.89D-03 3.25D+00 28.4 + 1.16D-02 3.19D+00 + sigma= 0.10D-02 eFermi= -0.17597 T*S= -8.25E-04 nel(1)= 119.02 nel(2)= 114.98 + + d= 0,ls=0.0,diis 3 -1552.2995857838 -1.23D+00 4.24D-03 3.85D-01 36.8 + 7.07D-03 4.09D-01 + sigma= 0.10D-02 eFermi= -0.20094 T*S= -4.74E-04 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 4 -1552.1631970662 1.36D-01 4.12D-03 5.40D-01 45.2 + 7.12D-03 5.37D-01 + sigma= 0.10D-02 eFermi= -0.19667 T*S= -1.95E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 5 -1552.3666463890 -2.03D-01 9.69D-04 1.70D-01 53.7 + 4.66D-03 1.91D-01 + sigma= 0.10D-02 eFermi= -0.18603 T*S= -2.11E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 6 -1552.4444447710 -7.78D-02 4.20D-04 2.05D-02 62.1 + 7.74D-04 1.87D-02 + sigma= 0.10D-02 eFermi= -0.18796 T*S= -1.95E-03 nel(1)= 121.00 nel(2)= 113.00 + + Resetting Diis + d= 0,ls=0.0,diis 7 -1552.4531177081 -8.67D-03 3.20D-04 1.28D-03 70.6 + 5.94D-04 9.32D-04 + sigma= 0.10D-02 eFermi= -0.18262 T*S= -1.12E-07 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 8 -1552.4501612840 2.96D-03 2.20D-03 3.82D-03 79.4 + 4.72D-03 3.33D-03 + sigma= 0.10D-02 eFermi= -0.18733 T*S= -2.02E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 9 -1552.1118044603 3.38D-01 1.76D-03 8.57D-01 88.7 + 2.77D-03 9.17D-01 + sigma= 0.10D-02 eFermi= -0.18720 T*S= -2.05E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 10 -1552.4368630505 -3.25D-01 3.06D-04 3.76D-02 97.5 + 1.71D-03 3.59D-02 + sigma= 0.10D-02 eFermi= -0.18794 T*S= -2.05E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 11 -1552.4538483574 -1.70D-02 5.14D-05 1.26D-04 106.3 + 5.02D-05 1.01D-04 + sigma= 0.10D-02 eFermi= -0.18781 T*S= -2.03E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 12 -1552.4538557913 -7.43D-06 2.37D-05 9.83D-05 115.2 + 6.47D-05 8.19D-05 + sigma= 0.10D-02 eFermi= -0.18775 T*S= -2.03E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 13 -1552.4538436892 1.21D-05 2.17D-05 1.39D-04 124.0 + 2.89D-05 1.16D-04 + sigma= 0.10D-02 eFermi= -0.18776 T*S= -2.02E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 14 -1552.4538733603 -2.97D-05 3.92D-05 7.21D-05 132.9 + 3.27D-05 6.06D-05 + sigma= 0.10D-02 eFermi= -0.18778 T*S= -2.01E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 15 -1552.4539052077 -3.18D-05 1.04D-05 2.44D-06 141.8 + 2.14D-05 1.99D-06 + sigma= 0.10D-02 eFermi= -0.18777 T*S= -2.01E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 16 -1552.4539117370 -6.53D-06 5.64D-06 8.48D-07 150.7 + 3.16D-06 7.23D-07 + sigma= 0.10D-02 eFermi= -0.18777 T*S= -2.01E-03 nel(1)= 121.00 nel(2)= 113.00 + + d= 0,ls=0.0,diis 17 -1552.4539125480 -8.11D-07 1.14D-06 5.53D-08 159.6 + 7.55D-07 4.75D-08 + + + Total DFT energy = -1552.453912547967 + One electron energy = -10546.243443988496 + Coulomb energy = 5224.553528381736 + Exchange-Corr. energy = -152.579513428401 + Nuclear repulsion energy = 3921.817529817496 + + Numeric. integr. density = 233.999998032259 + + Total iterative time = 148.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 5.0 5.0 + t1g 6.0 3.6 + t2g 3.0 0.0 + gg 12.0 12.0 + hg 35.0 32.4 + au 0.0 0.0 + t1u 21.0 21.0 + t2u 12.0 12.0 + gu 12.0 12.0 + hu 15.0 15.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 4 8 6 7 9 7 + overlap 1.000 1.000 0.778 0.721 0.683 0.817 0.668 0.655 0.606 0.551 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 13 16 15 14 26 23 23 24 + overlap 0.792 0.715 0.624 0.805 0.925 0.830 0.750 0.635 0.639 0.751 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 19 18 22 21 17 27 29 28 31 + overlap 0.707 0.695 0.734 0.585 0.986 1.000 0.775 0.771 0.927 0.796 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 33 30 32 43 44 45 42 46 39 40 + overlap 0.736 0.863 0.750 0.721 0.760 0.891 0.595 0.646 0.794 0.767 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 37 38 36 34 35 49 48 49 51 + overlap 0.804 0.991 0.757 0.938 0.904 0.964 0.744 0.703 0.634 0.704 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 50 53 58 55 54 56 57 59 61 + overlap 0.641 0.791 1.000 0.757 0.755 0.980 0.823 0.777 0.856 0.674 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 65 64 68 66 69 67 72 + overlap 0.738 1.000 0.897 0.946 0.931 0.878 0.806 0.811 0.923 0.983 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 71 73 75 76 74 78 81 80 79 + overlap 0.755 0.687 0.824 0.939 0.852 0.911 0.695 0.722 0.739 0.763 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 78 86 83 85 84 82 87 90 91 89 + overlap 0.613 0.750 0.589 0.930 0.807 0.875 0.746 0.824 0.765 0.888 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 88 93 94 92 98 97 96 95 101 99 + overlap 0.894 0.667 0.807 0.708 0.854 0.825 0.973 0.905 0.633 0.594 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 100 102 105 106 103 106 104 109 108 110 + overlap 0.695 0.758 0.602 0.602 0.550 0.624 0.547 0.794 0.815 0.842 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 113 115 112 111 114 117 116 118 119 120 + overlap 0.643 0.795 0.736 0.642 0.838 0.680 0.782 0.794 0.690 0.690 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 119 122 126 124 125 126 127 130 129 130 + overlap 0.668 0.961 0.665 0.880 0.914 0.657 0.999 0.689 0.793 0.722 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 133 131 132 136 137 134 134 138 142 141 + overlap 0.741 0.715 0.747 0.947 0.789 0.689 0.603 0.815 0.685 0.662 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 148 146 144 147 145 153 155 + overlap 0.613 0.602 0.999 0.595 0.682 0.736 0.692 0.961 0.748 0.635 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 155 152 149 150 151 158 157 156 162 163 + overlap 0.765 0.796 0.955 0.742 0.699 0.828 0.618 0.781 0.819 0.708 + + + alpha 161 162 163 164 165 166 167 168 169 170 + beta 160 159 161 165 166 164 169 168 167 170 + overlap 0.901 0.884 0.678 0.735 0.690 0.914 0.968 0.985 0.957 1.000 + + + alpha 171 172 173 174 175 176 177 178 179 180 + beta 171 172 173 178 178 177 175 174 179 182 + overlap 0.994 0.993 0.988 0.612 0.619 0.987 0.793 0.762 0.921 0.664 + + + alpha 181 182 183 184 185 186 187 188 189 190 + beta 182 180 183 185 187 184 184 188 188 189 + overlap 0.684 0.762 0.983 0.703 0.946 0.628 0.738 0.598 0.765 0.757 + + + alpha 191 192 193 194 195 196 197 198 199 200 + beta 191 192 194 194 200 195 196 199 198 197 + overlap 0.713 0.890 0.690 0.711 1.000 0.826 0.868 0.694 0.815 0.748 + + + alpha 201 202 203 204 205 206 207 208 209 210 + beta 201 202 203 205 205 204 207 208 208 210 + overlap 0.957 0.912 0.870 0.714 0.694 0.946 0.812 0.758 0.615 0.990 + + + alpha 211 212 213 214 215 216 217 218 219 220 + beta 213 214 212 211 216 217 215 219 220 218 + overlap 0.678 0.715 0.729 0.682 0.917 0.781 0.798 0.742 0.626 0.799 + + + alpha 221 222 223 224 225 226 227 228 229 230 + beta 219 222 223 225 224 228 226 226 230 233 + overlap 0.594 0.670 0.750 0.808 0.868 0.741 0.654 0.751 0.777 0.745 + + + alpha 231 232 233 234 235 236 237 238 239 240 + beta 232 229 231 238 235 236 235 237 239 243 + overlap 0.795 0.783 0.671 0.686 0.601 0.777 0.716 0.739 1.000 0.893 + + + alpha 241 242 243 244 245 246 247 248 249 250 + beta 244 241 242 240 247 245 246 249 250 248 + overlap 0.794 0.675 0.831 0.991 0.990 0.989 0.981 0.915 0.968 0.896 + + + alpha 251 252 253 254 255 256 257 258 259 260 + beta 253 254 251 252 255 256 257 261 260 258 + overlap 0.735 0.960 0.990 0.729 0.974 0.780 0.786 0.931 0.798 0.971 + + + alpha 261 262 263 264 265 266 267 268 269 270 + beta 259 263 262 264 266 265 271 267 270 268 + overlap 0.804 0.778 0.903 0.883 0.703 0.918 0.635 0.954 0.866 0.904 + + + alpha 271 272 273 274 275 276 277 278 279 280 + beta 271 272 273 276 273 275 279 277 278 280 + overlap 0.672 0.779 0.610 0.695 0.700 0.901 0.799 0.815 0.947 0.945 + + + alpha 281 282 283 284 285 286 287 288 289 290 + beta 282 281 284 285 285 287 289 286 288 290 + overlap 0.764 0.739 0.749 0.707 0.676 0.651 0.758 0.925 0.826 0.690 + + + alpha 291 292 293 294 295 296 297 298 299 300 + beta 293 291 292 295 294 296 297 298 300 300 + overlap 0.787 0.961 0.758 0.849 0.867 0.729 1.000 0.975 0.650 0.733 + + + alpha 301 302 303 304 305 306 307 308 309 310 + beta 301 302 303 306 305 304 307 310 309 308 + overlap 0.831 0.809 0.977 0.742 0.888 0.860 0.702 0.834 0.921 0.889 + + + alpha 311 312 313 314 315 316 317 318 319 320 + beta 311 313 314 312 315 317 316 318 320 319 + overlap 0.828 0.921 0.935 0.983 0.806 0.763 0.853 0.862 0.825 0.689 + + + alpha 321 322 323 324 325 326 327 328 329 330 + beta 321 325 323 322 324 326 327 329 331 330 + overlap 0.843 0.822 0.914 0.834 0.767 0.649 0.769 0.716 0.786 0.707 + + + alpha 331 332 333 334 335 336 337 338 339 340 + beta 328 333 334 332 339 337 339 336 335 342 + overlap 0.833 0.866 0.861 0.743 0.663 0.712 0.697 0.644 0.914 0.697 + + + alpha 341 342 343 344 345 346 347 348 349 350 + beta 343 341 340 344 345 346 348 347 349 351 + overlap 0.777 0.707 0.745 0.674 0.738 0.815 0.738 0.738 0.793 0.793 + + + alpha 351 352 353 354 355 356 357 358 359 360 + beta 350 353 352 354 355 358 357 357 359 360 + overlap 0.875 0.944 0.762 0.841 0.947 0.982 0.698 0.711 0.824 0.808 + + + alpha 361 362 363 364 365 366 367 368 369 370 + beta 362 361 365 364 363 368 366 367 369 373 + overlap 0.841 0.840 0.974 0.987 0.982 0.856 0.828 0.687 0.927 0.635 + + + alpha 371 372 373 374 375 376 377 378 379 380 + beta 372 372 371 374 377 375 376 382 380 379 + overlap 0.591 0.693 0.713 1.000 0.843 0.828 0.976 0.832 0.921 0.854 + + + alpha 381 382 383 384 385 386 387 388 389 390 + beta 381 378 383 385 384 386 387 388 388 390 + overlap 0.860 0.736 0.931 0.872 0.868 1.000 0.950 0.705 0.697 1.000 + + + alpha 391 392 393 394 395 396 397 398 399 400 + beta 391 394 392 393 395 396 397 399 400 401 + overlap 1.000 0.645 0.844 0.799 0.855 0.779 0.829 0.767 0.895 0.577 + + + alpha 401 402 403 404 405 406 407 408 409 410 + beta 398 401 403 404 406 405 407 409 410 408 + overlap 0.745 0.683 1.000 1.000 0.924 0.861 0.893 0.736 0.748 0.864 + + + alpha 411 412 413 414 415 416 + beta 411 413 414 415 415 416 + overlap 0.716 0.766 0.802 0.575 0.578 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 20.0200 (Exact = 20.0000) + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 13 + No. of electrons : 234 + Alpha electrons : 130 + Beta electrons : 104 + Charge : 0 + Spin multiplicity: 27 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 416 + number of shells: 156 + A Charge density fitting basis will be used. + CD basis - number of functions: 1157 + number of shells: 299 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + pt 1.35 123 15.0 590 + Grid pruning is: on + Number of quadrature shells: 246 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + Smearing applied: 0.10D-02 (hartree) + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 pt -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 + 2 pt -0.000000 -0.000000 5.053152 0.000000 -0.000000 -0.000160 + 3 pt 3.656495 -2.656599 2.259838 -0.000116 0.000084 -0.000072 + 4 pt 4.519677 -0.000000 -2.259838 -0.000144 0.000000 0.000072 + 5 pt 1.396657 4.298468 -2.259838 -0.000044 -0.000136 0.000072 + 6 pt -3.656495 -2.656599 -2.259838 0.000116 0.000084 0.000072 + 7 pt -3.656495 2.656599 -2.259838 0.000116 -0.000084 0.000072 + 8 pt -1.396657 -4.298468 2.259838 0.000044 0.000136 -0.000072 + 9 pt 0.000000 0.000000 -5.053152 -0.000000 0.000000 0.000160 + 10 pt -1.396657 4.298468 2.259838 0.000044 -0.000136 -0.000072 + 11 pt 3.656495 2.656599 2.259838 -0.000116 -0.000084 -0.000072 + 12 pt -4.519677 0.000000 2.259838 0.000144 -0.000000 -0.000072 + 13 pt 1.396657 -4.298468 -2.259838 -0.000044 0.000136 0.000072 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.82 | 0.00 | + ---------------------------------------- + | WALL | 0.82 | 0.00 | + ---------------------------------------- + + Task times cpu: 176.8s wall: 176.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 47 69 + current total bytes 0 0 + maximum total bytes 2602752 312124872 + maximum total K-bytes 2603 312125 + maximum total M-bytes 3 313 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 176.9s wall: 176.9s diff --git a/src/nwdft/scf_dft/dft_densm.F b/src/nwdft/scf_dft/dft_densm.F index 06fd3e6df1..3a532811ca 100644 --- a/src/nwdft/scf_dft/dft_densm.F +++ b/src/nwdft/scf_dft/dft_densm.F @@ -249,7 +249,7 @@ C 1723 format(' Foccs ',( endif endif c - if(spinset) then +cold if(spinset) then if(search0) then noc(1)=nint(ntot(1)*ipol*0.5d0) if(ipol.eq.2) noc(2)=nint(ntot(2)) @@ -257,7 +257,7 @@ c noc(1)=nocsave(1) noc(2)=nocsave(2) endif - endif +cold endif c endif ! smear c diff --git a/src/nwdft/so_dft/dft_scf_so.F b/src/nwdft/so_dft/dft_scf_so.F index 0faeb153e9..142fb10a80 100644 --- a/src/nwdft/so_dft/dft_scf_so.F +++ b/src/nwdft/so_dft/dft_scf_so.F @@ -271,6 +271,7 @@ c c call ecce_print_module_entry('dft') dft_scf_so = .false. + lfon_occ=0 nbf_mo = 2*nbf_ao lmaxov_sv = lmaxov oprint = util_print('information', print_low) @@ -2366,12 +2367,13 @@ c go to 1000 4444 format(/,1x,'Determinant Occupancy: ',8(1x,i3,1x)) c - if(fon.and.(ndet.gt.0))then + 2002 continue + if(lfon_occ.ne.0)then if (.not.ma_pop_stack(kfon_occ)) & call errquit('dft_scf: cannot pop stack:lfon_occ',0,MA_ERR) endif c - 2002 continue +c 2002 continue if (.not. ga_destroy(g_damp_so(1))) call errquit & ('dft_scf_so: could not destroy g_damp_so', 0, GA_ERR) @@ -2566,10 +2568,10 @@ c call ecce_print_module_exit('dft', 'failed') endif c -c call ma_summarize_allocated_blocks() -c - if (.not.ma_pop_stack(lrwork)) - & call errquit('dft_scf: cannot pop stack:lrwork',0, MA_ERR) + if (.not.ma_pop_stack(lrwork)) then + call ma_summarize_allocated_blocks() + call errquit('dft_scf: cannot pop stack:lrwork',0, MA_ERR) + endif if (.not.ma_pop_stack(lwork)) & call errquit('dft_scf: cannot pop stack:lwork',0, MA_ERR) if (.not.ma_pop_stack(lw)) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 951c0c6bdf..de71fa8a75 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -253,7 +253,7 @@ c c do_cosmo_model = DO_COSMO_YK if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - D dielec =78.4d+00 ! default water dielectric + D dielec =78.4d0 ! default water dielectric cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations minbem =2 @@ -261,9 +261,9 @@ c ! York-Karplus model ificos =0 lineq =-1 ! 0: direct solver, 1: iterative solver - rsolv =0.50d+00 - zeta =4.50d+00 ! apparently for Lebedev grids zeta=4.9 - gammas =1.00d+00 ! full switching, see York, Karplus Eq.86. + rsolv =0.50d0 + zeta =4.50d0 ! apparently for Lebedev grids zeta=4.9 + gammas =1.00d0 ! full switching, see York, Karplus Eq.86. swtol =1.00d-04 ! switching tolerance, see York, Karplus ! Eq.62-88. iangleb =-1 @@ -281,24 +281,6 @@ c minbem =3 maxbem =4 ificos =0 - if (dielec.eq.78.4d+00) then - solvname_short = 'h2o' - solvname_long = 'water' - sola = 0.82d0 - solb = 0.35d0 - solc = 0.d0 - solg = 103.62d0 - solh = 0.d0 - soln = 1.333d0 - dielecinf = soln*soln ! n**2 (refractive index squared) - else - sola = -1.d0 - solb = -1.d0 - solc = -1.d0 - solg = -1.d0 - solh = -1.d0 - soln = -1.d0 - end if endif c status = rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo) @@ -321,10 +303,16 @@ c status = rtdb_get(rtdb,'cosmo:zeta',mt_dbl,1,zeta) status = rtdb_get(rtdb,'cosmo:gamma_s',mt_dbl,1,gammas) status = rtdb_get(rtdb,'cosmo:sw_tol',mt_dbl,1,swtol) - if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)) - c solvname_short='unkn' - if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long)) - $ solvname_long='unknown' + if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)) then + if(do_cosmo_smd) then + solvname_short='h2o' + else + solvname_short='unkn' + endif + endif + if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long))then + if(.not.do_cosmo_smd) solvname_long='unknown' + endif status = rtdb_get(rtdb,'cosmo:iangleb',mt_int,1,iangleb) status = rtdb_get(rtdb,'cosmo:fibonacci',mt_int,1,fibonacci) status = rtdb_get(rtdb,'cosmo:thomson',mt_int,1,thomson) @@ -360,21 +348,17 @@ c S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh) status = status.or. S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln) -#if 1 if(rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)) then status=.true. endif -#endif endif -c status = status.or. -c S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds) if (solvname_short.eq.'unkn') then solvname_long='unknown' else if(.not.status) then if(odbug.and.me.eq.0) & write(luout,*) "calling solv_data for solv:", - S solvname_short,'@',solvname_long,'@' + S solvname_short if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names & dielec,dielecinf, ! slow and fast components & sola,solb,solc,solg,solh,soln,icds)) then diff --git a/src/solvation/solv_data.F b/src/solvation/solv_data.F index c9162ea461..bb77d1824c 100644 --- a/src/solvation/solv_data.F +++ b/src/solvation/solv_data.F @@ -29,7 +29,7 @@ c & EPS,EPSINF, & SOLA,SOLB,SOLC,SOLG,SOLH,SOLN) if(eps.eq.0d0.and.epsinf.eq.0d0) then - write(6,*) ' no data from solv_data' + write(6,*) ' no data from solv_data for',solvname_short solv_data=.false. return endif