1# 2h2o_lsd-ot.inp 3ch4-ot.inp 4#new input presumably numerics 5st.inp 6# after moving wfi_update in qs_scf 7h2o.inp 8h2o_lsd.inp 9st.inp 10# some spurious numerical changes 11st.inp 12# reset all Tests (new definition of interaction range) 13c2h4.inp 14ch2o.inp 15ch4.inp 16ch4-ot.inp 17ch4-restart.inp 18h2o.inp 19h2o_lsd.inp 20h2o_lsd-ot.inp 21H2O-MNDO.inp 22h2op.inp 23hcn.inp 24hf.inp 25nh4.inp 26st.inp 27# some spurious numerical changes from change in diagonaliser 28st.inp 29# 30st.inp 31# 32st.inp 33# 34st.inp 35# 36st.inp 37# numerical diifferences after reorganizing BFGS 38st.inp 39# numerical diifferences after bug fix in wfn extrapolation 40water_3.inp 41mol.inp 42ch2o.inp 43h2o_lsd.inp 44st.inp 45# 46st.inp 47# 48NO2-ROKS.inp 49# 50st.inp 51# DFTB update 52st.inp 53# 54st.inp 55# 56ch4-restart.inp 57# 58h2o.inp 59# 60h2o_lsd.inp 61# 62hf.inp 63# 64nh4.inp 65# 66st.inp 67# 68O2-ROKS.inp 69# 70h2o.inp 71# 72h2o_lsd.inp 73# 74hf.inp 75# 76nh4.inp 77# 78st.inp 79# 80O2-ROKS.inp 81# numerics after the bug fix for the distributed non-orthorombic grids 82st.inp 83# Merging behavior of all optimizer. one more step of energy evaluation after convergence. 84ch2o.inp 85h2o_lsd.inp 86h2o_lsd-ot.inp 87nh4.inp 88NO2-ROKS.inp 89O2-ROKS.inp 90st.inp 91# reset MNDO after enabling calpar 92c2h4.inp 93H2O-MNDO.inp 94hcn.inp 95nh4.inp 96O2-ROKS.inp 97st.inp 98# reset due to the use of calpar for AM1 and PM3 99ch2o.inp 100ch4.inp 101ch4-ot.inp 102ch4-restart.inp 103h2o.inp 104h2o_lsd.inp 105h2o_lsd-ot.inp 106h2op.inp 107hf.inp 108NO2-ROKS.inp 109# numerics 110h2po4.inp 111# 112st.inp 113# 114NO2-ROKS.inp 115# 116h2op_2.inp 117# 118st.inp 119# 120h2po4.inp 121# 122st.inp 123# 124h2po4.inp 125# 126hcn_pm6.inp 127b2h6_pm6.inp 128ch2o_pm6.inp 129# reset after bug on core PM6 130b2h6_pm6.inp 131# numerics 132b2h6_pm6.inp 133# numerics 134ch2o_pm6.inp 135# 136st.inp 137# 138NO2-ROKS.inp 139# 140h2op_2.inp 141# 142h2po4.inp 143# 144b2h6_pm6.inp 145# 146st.inp 147# 148h2po4.inp 149# new integral driver - numerics 150b2h6_pm6.inp 151ch2o_pm6.inp 152h2op_2.inp 153h2po4.inp 154NO2-ROKS.inp 155st.inp 156# CODATA 2006 157b2h6_pm6.inp 158c2h4.inp 159c2h4_rm1.inp 160ch2o.inp 161ch2o_pm6.inp 162ch4.inp 163ch4-ot.inp 164ch4-restart.inp 165geom.inp 166h2o.inp 167h2o_lsd.inp 168h2o_lsd-ot.inp 169H2O-MNDO.inp 170h2op_2.inp 171h2op.inp 172h2po4.inp 173hcn.inp 174hcn_pm6.inp 175hf.inp 176nh4.inp 177NO2-ROKS.inp 178O2-ROKS.inp 179st.inp 180# 181st.inp 182# 183h2po4.inp 184# new integral module 185b2h6_pm6.inp 186geom.inp 187h2op_2.inp 188h2po4.inp 189NO2-ROKS.inp 190st.inp 191#numerics 192ch2o_pm6.inp 193# split core-core: numerics 194b2h6_pm6.inp 195h2op_2.inp 196h2po4.inp 197st.inp 198ch2o_pm6.inp 199# reset: new fock1 200b2h6_pm6.inp 201h2op_2.inp 202h2po4.inp 203st.inp 204#numerics 205ch2o_pm6.inp 206# numerics after new FOCK matrix construction 207b2h6_pm6.inp 208geom.inp 209h2op_2.inp 210h2po4.inp 211st.inp 212ch2o_pm6.inp 213# numerics 214b2h6_pm6.inp 215h2op_2.inp 216h2po4.inp 217st.inp 218ch2o.inp 219# numerics 220b2h6_pm6.inp 221ch2o.inp 222h2op_2.inp 223h2po4.inp 224st.inp 225# numerics 226b2h6_pm6.inp 227ch2o.inp 228h2op_2.inp 229h2po4.inp 230st.inp 231#bug fix 232brcl.inp 233hcl.inp 234# bug fix fock1c_2el 235b2h6_pm6.inp 236h2op_2.inp 237h2po4.inp 238st.inp 239# numerics 240b2h6_pm6.inp 241ch2o_pm6.inp 242# numerics 243h2po4.inp 244# numerics 245b2h6_pm6.inp 246ch2o_pm6.inp 247h2po4.inp 248st.inp 249# numerics 250h2op_2.inp 251# numerics 252ch2o.inp 253geom.inp 254h2o.inp 255h2o_lsd.inp 256h2o_lsd-ot.inp 257H2O-MNDOD.inp 258H2O-MNDO.inp 259H2O-MNDO-si.inp 260H2O-MNDO-si-nc.inp 261h2op_2.inp 262h2op.inp 263h2po4.inp 264hcn.inp 265nh4.inp 266st.inp 267# numerics 268b2h6_pm6.inp 269h2po4.inp 270st.inp 271# numerics 272h2op_2.inp 273# numerics parallel bfgs 274st.inp 275b2h6_pm6.inp 276# numerics 277h2o_lsd-ot.inp 278# new 279dimer.inp 280# new 281dimer.inp 282dimer2.inp 283dimer3.inp 284dimer4.inp 285# 286dimer3.inp 287# ASPC reset 288h2o.inp 289# ASPC reset 290h2o_lsd.inp 291# ASPC reset 292hf.inp 293# ASPC reset 294nh4.inp 295# ASPC reset 296st.inp 297# ASPC reset 298O2-ROKS.inp 299# ASPC reset 300h2op_2.inp 301# ASPC reset 302h2po4.inp 303# ASPC reset 304b2h6_pm6.inp 305# ASPC reset 306ch2o_pm6.inp 307# ASPC reset 308hcn_pm6.inp 309# New initial guess ATOMIC 310c2h4.inp 311# New initial guess ATOMIC 312ch2o.inp 313# New initial guess ATOMIC 314h2op.inp 315# New initial guess ATOMIC 316hcn.inp 317# New initial guess ATOMIC 318st.inp 319# New initial guess ATOMIC 320ch4-ot.inp 321# New initial guess ATOMIC 322h2o_lsd-ot.inp 323# New initial guess ATOMIC 324c2h4_rm1.inp 325# New initial guess ATOMIC 326h2op_2.inp 327# New initial guess ATOMIC 328h2po4.inp 329# New initial guess ATOMIC 330geom.inp 331# New initial guess ATOMIC 332b2h6_pm6.inp 333# New initial guess ATOMIC 334ch2o_pm6.inp 335# New initial guess ATOMIC 336H2O-MNDOD.inp 337# New initial guess ATOMIC 338sih_x.inp 339# New initial guess ATOMIC 340sih_y.inp 341# New initial guess ATOMIC 342dimer.inp 343# New initial guess ATOMIC 344dimer3.inp 345# New initial guess ATOMIC 346dimer4.inp 347# numerics 348geom.inp 349# numerics 350h2o_gks.inp 351# new parameters 352h2o_gks.inp 353h2o_gks_p.inp 354# numerics 355h2o_gks_p.inp 356#New wfn extrapolation 357ch2o.inp 358h2o.inp 359h2o_lsd.inp 360hf.inp 361nh4.inp 362st.inp 363O2-ROKS.inp 364h2op_2.inp 365h2po4.inp 366geom.inp 367b2h6_pm6.inp 368ch2o_pm6.inp 369hcn_pm6.inp 370# bug in self term 371h2o_gks_p.inp 372# GKS update of code 373h2o_gks_p.inp 374# reset after mod to gks 375h2o_gks_e.inp 376h2o_gks.inp 377# initial tests 378ice-scp-ewald.inp 379ice-scp-ewald_gks.inp 380# substitution sm -> dbcsr 381h2op_2.inp 382# substitution sm -> dbcsr 383dimer3.inp 384# 385ch4-ot.inp 386# 387ch4-ot.inp 388# 389h2po4.inp 390# 391dimer3.inp 392# 393h2o_gks_p.inp 394# 395dimer.inp 396# 397dimer.inp 398# 399dimer3.inp 400# 401h2o_gks_p.inp 402# Numerics changes due to different distributions 403ch4-ot.inp 404# Numerics changes due to different distributions 405h2po4.inp 406# Numerics changes due to different distributions 407dimer3.inp 408# Numerics changes due to different distributions 409h2o_gks_p.inp 410# 411h2op_2.inp 412# 413dimer.inp 414# turned on dbcsr_multiply_fm_fm_t 415st.inp 416# turned on dbcsr_multiply_fm_fm_t 417ch4-ot.inp 418# turned on dbcsr_multiply_fm_fm_t 419h2op_2.inp 420# turned on dbcsr_multiply_fm_fm_t 421h2po4.inp 422# turned on dbcsr_multiply_fm_fm_t 423b2h6_pm6.inp 424# turned on dbcsr_multiply_fm_fm_t 425ch2o_pm6.inp 426# turned on dbcsr_multiply_fm_fm_t 427dimer.inp 428# turned on dbcsr_multiply_fm_fm_t 429dimer3.inp 430# turned on dbcsr_multiply_fm_fm_t 431h2o_gks_p.inp 432# new general distribution 433st.inp 434# new general distribution 435h2po4.inp 436# Numerics change 437st.inp 438# Numerics change 439h2po4.inp 440# fm to dbcsr 441ch2o.inp 442# fm to dbcsr 443st.inp 444# fm to dbcsr 445ch4-ot.inp 446# fm to dbcsr 447h2op_2.inp 448# fm to dbcsr 449h2po4.inp 450# fm to dbcsr 451b2h6_pm6.inp 452# fm to dbcsr 453ch2o_pm6.inp 454# fm to dbcsr 455dimer.inp 456# fm to dbcsr 457dimer3.inp 458# fm to dbcsr 459dimer4.inp 460# fm to dbcsr 461h2o_gks_p.inp 462# numerics 463ice-scp-ewald_gks.inp 464# convert mo_derivs to dbcsr 465ch4-ot.inp 466# convert mo_derivs to dbcsr 467h2po4.inp 468# convert mo_derivs to dbcsr 469dimer3.inp 470# convert mo_derivs to dbcsr 471h2o_gks_p.inp 472# convert mo_derivs to dbcsr 473ice-scp-ewald_gks.inp 474# 475dimer2.inp 476# 477dimer4.inp 478# 479ice-scp-ewald.inp 480# 481dimer.inp 482# 483dimer3.inp 484# 485h2o_gks_p.inp 486# 487h2o_gks_e.inp 488# 489st.inp 490# 491h2po4.inp 492# 493ice-scp-ewald_gks.inp 494# 495ice-scp-ewald.inp 496# Numerics 497st.inp 498# Numerics 499ch4-ot.inp 500# Numerics 501h2po4.inp 502# Numerics 503dimer2.inp 504# Numerics 505dimer3.inp 506# Numerics 507h2o_gks_p.inp 508# Numerics 509h2o_gks_e.inp 510# Numerics 511ice-scp-ewald.inp 512# Numerics 513ice-scp-ewald_gks.inp 514# 515ch4-ot.inp 516# 517h2o_lsd-ot.inp 518# 519h2po4.inp 520# 521geom.inp 522# 523H2O-MNDOD.inp 524# 525dimer.inp 526# 527dimer2.inp 528# 529dimer3.inp 530# 531dimer4.inp 532# 533h2o_gks_p.inp 534# 535ice-scp-ewald.inp 536# 537ice-scp-ewald_gks.inp 538# numerics 539h2o_gks_e.inp 540# numerics 541ice-scp-ewald.inp 542# Update of atomic weights 543h2op_2.inp 544h2po4.inp 545# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9) 546h2po4.inp 547ice-scp-ewald_gks.inp 548st.inp 549# Numerics due to DBCSR images. 550dimer2.inp 551# Numerics due to DBCSR images. 552dimer3.inp 553# Numerics due to DBCSR images. 554dimer4.inp 555# Numerics due to DBCSR images. 556h2o_gks_p.inp 557# Numerics differences due to different distribution 558st.inp 559# Numerics differences due to different distribution 560h2op_2.inp 561# Numerics differences due to different distribution 562h2po4.inp 563# Numerics differences due to different distribution 564b2h6_pm6.inp 565# Numerics differences due to different distribution 566dimer2.inp 567# Numerics differences due to different distribution 568dimer3.inp 569# 570dimer.inp 571# 572dimer4.inp 573# 574h2o_gks_p.inp 575# 576h2o_gks_e.inp 577# reset numerics, fix upper limits in multiply 578h2po4.inp 579# reset numerics, fix upper limits in multiply 580dimer3.inp 581# reset numerics, fix upper limits in multiply 582h2o_gks_p.inp 583# reset numerics, fix upper limits in multiply 584h2o_gks_e.inp 585# reset numerics, fix upper limits in multiply 586ice-scp-ewald_gks.inp 587# 588h2po4.inp 589# 590dimer.inp 591# 592dimer2.inp 593# 594dimer3.inp 595# 596dimer4.inp 597# 598h2o_gks_p.inp 599# 600ice-scp-ewald.inp 601# 602ice-scp-ewald_gks.inp 603# 604h2o_gks_e.inp 605# reset few regs w.r.t. several different compilers 606ch2o_pm6.inp 607# Numerics introduced by major QS refactoring 608st.inp 609# Numerics introduced by major QS refactoring 610h2op_2.inp 611# Numerics introduced by major QS refactoring 612h2po4.inp 613# Numerics introduced by major QS refactoring 614geom.inp 615# Numerics introduced by major QS refactoring 616b2h6_pm6.inp 617# Numerics introduced by major QS refactoring 618ch2o_pm6.inp 619# Numerics introduced by major QS refactoring 620dimer3.inp 621# Numerics introduced by major QS refactoring 622dimer4.inp 623# Numerics introduced by major QS refactoring 624h2o_gks_e.inp 625# reset after merge of qs refactoring branch merge 626dimer.inp 627# reset after merge of qs refactoring branch merge 628dimer2.inp 629# reset after merge of qs refactoring branch merge 630h2o_gks_p.inp 631# reset after merge of qs refactoring branch merge 632ice-scp-ewald.inp 633# 634st.inp 635# 636h2op_2.inp 637# 638h2po4.inp 639# numerics with refactoring the mopac guess 640st.inp 641# numerics with refactoring the mopac guess 642h2op_2.inp 643# numerics with refactoring the mopac guess 644h2po4.inp 645# numerics with refactoring the mopac guess 646b2h6_pm6.inp 647# numerics with refactoring the mopac guess 648dimer.inp 649# numerics with refactoring the mopac guess 650dimer2.inp 651# numerics with refactoring the mopac guess 652dimer3.inp 653# numerics with refactoring the mopac guess 654dimer4.inp 655# numerics with refactoring the mopac guess 656ice-scp-ewald.inp 657ice-scp-ewald.inp 658# Numerics due to new local multiplication. 659h2po4.inp 660# Numerics due to new local multiplication. 661dimer.inp 662# Numerics due to new local multiplication. 663dimer2.inp 664# Numerics due to new local multiplication. 665dimer3.inp 666# Numerics due to new local multiplication. 667dimer4.inp 668# Numerics due to new local multiplication. 669h2o_gks_p.inp 670# Numerics due to new local multiplication. 671ice-scp-ewald.inp 672# numerics more compilers.. 673H2O-32-dftb-ls-2.inp 674N3-4.inp 675extrap-7.inp 676CO_xastpfh.inp 677c8_pmix_gapw_all_xashh.inp 678c8_pmix_gapw_all.inp 679o2-gapw-uks-4.inp 680O2.inp 681si8_pulay_md.inp 682si8_broy_stm.inp 683si8_pulay_off.inp 684si8_broy_kry.inp 685si8_broy_kry_r.inp 686si8_pulay_reduce.inp 687si8_pmix_otdiag.inp 688si8_kerker.inp 689si8_pulay_restore.inp 690si8_pulay_inverse.inp 691si8_pulay.inp 692no-gapw-issc-1.inp 693NO2-EFG-1.inp 694H2O-meta_hydro.inp 695CO_xastpxhh_loclist.inp 696CO_xastpxhh.inp 697CO_xastpxfh.inp 698c8_kerker_gapw.inp 699si8_noort_broy_wc_jacobi_ene1.inp 700c8_broy_gop.inp 701c8_broy_gapw.inp 702c8_broy.inp 703c8_broy_gapw_gop.inp 704acn-conn-1.inp 705Si_tersoff_qmmm.inp 706stp6.inp 707st.inp 708Pt-cis-2xpet3Cl2-si-noc.inp 709stp5.inp 710md.inp 711stp1.inp 712Pt-cis-2xpet3Cl2.inp 713stp2.inp 714Pt-cis-2xpet3Cl2-si.inp 715ice-scp-ewald_gks.inp 716st.inp 717LM-KSDO-D.inp 718wfn_ex3.inp 719LM-KSDO.inp 720Al2O3.inp 721# Atomic energy and stress properties 722dimer2.inp 723# Atomic energy and stress properties 724dimer3.inp 725# Atomic energy and stress properties 726geom.inp 727# 728dimer2.inp 729dimer3.inp 730dimer4.inp 731dimer.inp 732h2o_gks_e.inp 733h2o_gks.inp 734h2o_gks_p.inp 735ice-ewald-mol.inp 736ice-ewald-nomol.inp 737ice-ewald-r_cut.inp 738ice-scp-ewald_gks.inp 739ice-scp-ewald.inp 740# improved BFGS and CELL_OPT, new defaults 741ch2o.inp 742# improved BFGS and CELL_OPT, new defaults 743h2o.inp 744# improved BFGS and CELL_OPT, new defaults 745h2o_lsd.inp 746# improved BFGS and CELL_OPT, new defaults 747hf.inp 748# improved BFGS and CELL_OPT, new defaults 749nh4.inp 750# improved BFGS and CELL_OPT, new defaults 751st.inp 752# improved BFGS and CELL_OPT, new defaults 753h2o_lsd-ot.inp 754# improved BFGS and CELL_OPT, new defaults 755O2-ROKS.inp 756# improved BFGS and CELL_OPT, new defaults 757NO2-ROKS.inp 758# improved BFGS and CELL_OPT, new defaults 759geom.inp 760# improved BFGS and CELL_OPT, new defaults 761b2h6_pm6.inp 762# improved BFGS and CELL_OPT, new defaults 763ch2o_pm6.inp 764# improved BFGS and CELL_OPT, new defaults 765hcn_pm6.inp 766# Improve numerical stability 767h2o_gks_p.inp 768# stabilize BFGS with model Hessian 769ch2o.inp 770# stabilize BFGS with model Hessian 771h2o.inp 772# stabilize BFGS with model Hessian 773h2o_lsd.inp 774# stabilize BFGS with model Hessian 775hf.inp 776# stabilize BFGS with model Hessian 777nh4.inp 778# stabilize BFGS with model Hessian 779st.inp 780# stabilize BFGS with model Hessian 781h2o_lsd-ot.inp 782# stabilize BFGS with model Hessian 783O2-ROKS.inp 784# stabilize BFGS with model Hessian 785NO2-ROKS.inp 786# stabilize BFGS with model Hessian 787geom.inp 788# stabilize BFGS with model Hessian 789b2h6_pm6.inp 790# stabilize BFGS with model Hessian 791ch2o_pm6.inp 792# stabilize BFGS with model Hessian 793hcn_pm6.inp 794# more numerics 795dimer.inp 796dimer2.inp 797dimer3.inp 798dimer4.inp 799dimer_atprop.inp 800h2o_lsd-ot.inp 801h2op_2.inp 802h2po4.inp 803st.inp 804# BFGS fix atoms parallel bug fix + tiny improvement 805ch2o.inp 806# BFGS fix atoms parallel bug fix + tiny improvement 807h2o.inp 808# BFGS fix atoms parallel bug fix + tiny improvement 809h2o_lsd.inp 810# BFGS fix atoms parallel bug fix + tiny improvement 811nh4.inp 812# BFGS fix atoms parallel bug fix + tiny improvement 813st.inp 814# BFGS fix atoms parallel bug fix + tiny improvement 815h2o_lsd-ot.inp 816# BFGS fix atoms parallel bug fix + tiny improvement 817NO2-ROKS.inp 818# BFGS fix atoms parallel bug fix + tiny improvement 819geom.inp 820# BFGS fix atoms parallel bug fix + tiny improvement 821b2h6_pm6.inp 822# BFGS fix atoms parallel bug fix + tiny improvement 823ch2o_pm6.inp 824# BFGS fix atoms parallel bug fix + tiny improvement 825hcn_pm6.inp 826# 827st.inp 828# 829h2po4.inp 830# 831ice-scp-ewald.inp 832# 833ice-scp-ewald.inp 834# 835geom.inp 836#improvement of bfgs and curvy steps 837st.inp 838#improvement of bfgs and curvy steps 839NO2-ROKS.inp 840#improvement of bfgs and curvy steps 841geom.inp 842#improvement of bfgs and curvy steps 843b2h6_pm6.inp 844#improvement of bfgs and curvy steps 845hcn_pm6.inp 846# Numerics 847dimer2.inp 848#change in numerics 849h2o_gks_e.inp.out 850ice-scp-ewald.inp.out 851# 852geom.inp 853# 854h2o_gks_e.inp 855# 856ice-scp-ewald.inp 857new defaults for preconditioner 858h2o_gks_p.inp 859h2o_gks_e.inp 860ice-scp-ewald.inp 861dimer_atprop.inp 862# 863h2o_gks_e.inp 864