Name | Größe | Rev. | Zeit | Autor | Log Message |
---|---|---|---|---|---|
c2h6_pm3pddg.in | 636 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
c2h6_pm3_vdw_MC.in | 759 | r580 | 2012-03-16 22:49:23 | mikiya_fujii | Output and test files are modified fo... |
c2h6_pm3_directCIS_singlet_MC.dat | 175.56 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_zindos_directCIS_singlet_force.in | 770 | r1351 | 2013-05-23 10:43:11 | mikiya_fujii | Tests and documentations for excited ... |
c2h6_zindos_directCIS_singlet_force.dat | 182.08 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
c2h6_pm3pddg_opt_gediis.in | 584 | r1486 | 2013-08-23 16:06:24 | ktns | Utilize GEDIIS optimization method. #... |
c2h6_am1_davidsonCIS_singlet_force.in | 817 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
c2h6_mndo_davidsonCIS_singlet.dat | 11.95 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_mndo_force.dat | 34.54 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_directCIS_singlet.in | 786 | r1263 | 2013-01-27 20:53:20 | okymmolds | Add manual(README.txt) and test-input... |
c2h6_pm3pddg_force.dat | 34.12 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_am1.in | 631 | r390 | 2011-12-27 00:08:26 | mikiya_fujii | Some files for test is added. #27012 |
c2h6-h2o-cluster_pm3pddg_freq.in | 773 | r1154 | 2012-11-29 19:20:47 | mikiya_fujii | test for frequencies are updated. #27027 |
c2h6_zindos_davidsonCIS_singlet.in | 821 | r637 | 2012-05-17 10:44:40 | mikiya_fujii | Test suite is updated for dipole and ... |
FNC1_translate.in | 2.33 k | r443 | 2012-01-13 12:21:38 | mikiya_fujii | SimulationType is added. #27119 |
FNC1_translate.dat | 11.69 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_mndo_davidsonCIS_singlet_force.dat | 70.85 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
ch4_pm3_directCIS_singlet.dat | 13.85 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_directCIS_singlet_force.in | 766 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
c2h6_pm3pddg_opt_steepest.in | 604 | r539 | 2012-02-12 01:05:22 | mikiya_fujii | test outptu for steepest descent is m... |
c2h6_pm3_vdw_force.in | 730 | r580 | 2012-03-16 22:49:23 | mikiya_fujii | Output and test files are modified fo... |
c2h6_am1_force.dat | 33.99 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
ch4_zindos_davidsonCIS_singlet.dat | 9.17 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
ch4_zindos_directCIS_singlet.dat | 13.75 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
ch4_am1_davidsonCIS_singlet.in | 544 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
c2h6_mndo_directCIS_singlet.in | 706 | r390 | 2011-12-27 00:08:26 | mikiya_fujii | Some files for test is added. #27012 |
Test_Of_MolDS.rb | 36.61 k | r1592 | 2013-12-25 16:14:27 | mikiya_fujii | A patch for test results is applied. ... |
c2h6_pm3_force.dat | 34.03 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_MC.dat | 27.73 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_vdw.dat | 5.82 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6-nh3-cluster_pm3d_freq.in | 824 | r1154 | 2012-11-29 19:20:47 | mikiya_fujii | test for frequencies are updated. #27027 |
ch4_mndo_davidsonCIS_singlet.dat | 9.33 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_zindos_force.dat | 34.44 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
ch4_pm3_directCIS_singlet.in | 493 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
ch4_am1.in | 518 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
c2h6_pm3_davidsonCIS_singlet_force.dat | 69.51 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
ch4_am1.dat | 4.74 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_directCIS_singlet_force.dat | 182.18 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_mndo.dat | 5.63 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3.in | 631 | r390 | 2011-12-27 00:08:26 | mikiya_fujii | Some files for test is added. #27012 |
c2h6_cndo2.in | 634 | r391 | 2011-12-27 21:12:19 | mikiya_fujii | Some files for test are added. #27012 |
c2h6_pm3pddg_opt_gediis.dat | 93.44 k | r1494 | 2013-08-23 16:09:48 | ktns | Test for GEDIIS optimization is added... |
FNC1_principal.dat | 7.78 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_mndo_davidsonCIS_singlet.in | 757 | r392 | 2011-12-28 19:28:56 | mikiya_fujii | Some test files are added. #27012 |
FNC1_rot120.in | 2.38 k | r443 | 2012-01-13 12:21:38 | mikiya_fujii | SimulationType is added. #27119 |
c2h6_mndo_directCIS_singlet.dat | 30.63 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3pddg_rpmd.dat | 58.63 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_am1d.in | 633 | r648 | 2012-05-20 11:19:01 | mikiya_fujii | am1d is implemented and test files ar... |
ch4_cndo2.dat | 4.62 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3pddg_opt_bfgs.dat | 96.36 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_am1d.dat | 5.69 k | r648 | 2012-05-20 11:19:01 | mikiya_fujii | am1d is implemented and test files ar... |
c2h6_mndo_directCIS_singlet_force_heap_limit.in | 805 | r430 | 2012-01-06 20:52:22 | mikiya_fujii | Set limitation of heap. #27043 |
ch4_pm3_davidsonCIS_singlet.dat | 9.27 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in | 907 | r482 | 2012-01-30 11:09:32 | mikiya_fujii | Test files for adiabatic RPMD are add... |
c2h6_pm3pddg_opt_steepest.dat | 92.67 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
ch4_zindos_directCIS_singlet.in | 497 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
h2s_cndo2.dat | 4.36 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c4h4s_zindos_directCIS_singlet.dat | 76.71 k | r1584 | 2013-12-20 18:01:35 | mikiya_fujii | Test of ZINDO/S for thiophene is adde... |
ch4_pm3.in | 518 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
ch4_mndo.dat | 4.83 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_directCIS_singlet.dat | 32.46 k | r1299 | 2013-02-15 19:09:35 | mikiya_fujii | Memory leak about ZindoS::atomicUnpai... |
h2s_zindos_directCIS_singlet.dat | 9.45 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
ch4_cndo2.in | 521 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
c2h6_pm3pddg_opt_bfgs.in | 583 | r856 | 2012-07-02 16:09:47 | ktns | Test for BFGS optimization is added. ... |
c2h6_pm3_davidsonCIS_singlet_force.in | 817 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
ch4_mndo_directCIS_singlet.dat | 13.9 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
FNC2_TNC2.in | 8.03 k | r1323 | 2013-03-12 17:46:46 | mikiya_fujii | test file which does not used in test... |
c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat | 158.53 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_vdw_force.dat | 35.18 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3pddg.dat | 5.61 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_vdw_MC.dat | 28.88 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
ch4_indo.in | 520 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
ch4_am1_davidsonCIS_singlet.dat | 9.23 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
ch4_mndo.in | 519 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
ch4_am1_directCIS_singlet.dat | 13.8 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3pddg_directCIS_singlet.in | 710 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
ch4_pm3.dat | 4.78 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
FNC1_rot120.dat | 11.65 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_vdw.in | 669 | r580 | 2012-03-16 22:49:23 | mikiya_fujii | Output and test files are modified fo... |
c2h6_pm3pddg_rpmd.in | 782 | r482 | 2012-01-30 11:09:32 | mikiya_fujii | Test files for adiabatic RPMD are add... |
c2h6_am1.dat | 5.54 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3pddg_opt_conjugate.dat | 40.01 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_mndo_davidsonCIS_singlet_force.in | 818 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
c2h6_mndo_directCIS_singlet_force_heap_limit.dat | 4.56 k | r1557 | 2013-11-01 16:18:19 | mikiya_fujii | MolDS.out is renamed to molds. #32380 |
c2h6-nh3-cluster_pm3d_freq.dat | 45.23 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
FNC3_PNC2-2.in | 28.37 k | r423 | 2012-01-05 17:09:40 | mikiya_fujii | sample files for FNC and PNC or TNC a... |
c2h6_pm3pddg_davidsonCIS_singlet_force.dat | 68.42 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_mndo_directCIS_singlet_force.dat | 183.14 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_am1_directCIS_singlet.in | 705 | r390 | 2011-12-27 00:08:26 | mikiya_fujii | Some files for test is added. #27012 |
c2h6_pm3d.in | 633 | r646 | 2012-05-20 05:01:16 | mikiya_fujii | Test of PM3-D is added. #28439 |
c2h6_cndo2.dat | 5.43 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_am1_davidsonCIS_singlet_force.dat | 69.65 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_davidsonCIS_singlet.in | 756 | r392 | 2011-12-28 19:28:56 | mikiya_fujii | Some test files are added. #27012 |
c2h6_pm3_davidsonCIS_singlet.dat | 11.91 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_MC.in | 721 | r459 | 2012-01-19 10:38:58 | mikiya_fujii | Test of MC is added. #27112 |
c2h6_zindos_directCIS_singlet.in | 770 | r637 | 2012-05-17 10:44:40 | mikiya_fujii | Test suite is updated for dipole and ... |
c2h6_mndo_directCIS_singlet_force.in | 767 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
c2h6_indo.dat | 5.42 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3_directCIS_singlet_MC.in | 795 | r459 | 2012-01-19 10:38:58 | mikiya_fujii | Test of MC is added. #27112 |
ch4_zindos_davidsonCIS_singlet.in | 548 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
h2s_cndo2.in | 320 | r391 | 2011-12-27 21:12:19 | mikiya_fujii | Some files for test are added. #27012 |
c2h6_pm3d.dat | 5.79 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
FNC1_principal.in | 2.33 k | r443 | 2012-01-13 12:21:38 | mikiya_fujii | SimulationType is added. #27119 |
c4h4s_zindos_directCIS_singlet.in | 702 | r1584 | 2013-12-20 18:01:35 | mikiya_fujii | Test of ZINDO/S for thiophene is adde... |
ch4_am1_directCIS_singlet.in | 493 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
c2h6_pm3pddg_davidsonCIS_singlet.dat | 11.73 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
h2s_zindos_davidsonCIS_singlet.in | 445 | r392 | 2011-12-28 19:28:56 | mikiya_fujii | Some test files are added. #27012 |
c2h6_pm3pddg_force.in | 697 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
c2h6_pm3_force.in | 692 | r394 | 2011-12-29 19:27:07 | mikiya_fujii | Some test files are added. #27012 |
c2h6_pm3pddg_directCIS_singlet.dat | 30.63 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6-h2o-cluster_pm3pddg_freq.dat | 39 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
ch4_pm3_davidsonCIS_singlet.in | 544 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
ch4_mndo_directCIS_singlet.in | 494 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
c2h6_indo.in | 632 | r391 | 2011-12-27 21:12:19 | mikiya_fujii | Some files for test are added. #27012 |
FNC4_PNC2-2.in | 32.01 k | r423 | 2012-01-05 17:09:40 | mikiya_fujii | sample files for FNC and PNC or TNC a... |
c2h6_pm3pddg_directCIS_singlet_force.in | 771 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
c2h6_am1_davidsonCIS_singlet.dat | 11.87 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3pddg_directCIS_singlet_force.dat | 182.75 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_am1_force.in | 692 | r394 | 2011-12-29 19:27:07 | mikiya_fujii | Some test files are added. #27012 |
c2h6_mndo.in | 632 | r390 | 2011-12-27 00:08:26 | mikiya_fujii | Some files for test is added. #27012 |
c2h6_am1_directCIS_singlet.dat | 30.5 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3.dat | 5.59 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
ch4_indo.dat | 4.62 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
c2h6_pm3pddg_davidsonCIS_singlet.in | 761 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
c2h6_am1_directCIS_singlet_force.in | 766 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
h2o_zindos_directCIS_singlet.in | 390 | r391 | 2011-12-27 21:12:19 | mikiya_fujii | Some files for test are added. #27012 |
c2h6_mndo_force.in | 693 | r394 | 2011-12-29 19:27:07 | mikiya_fujii | Some test files are added. #27012 |
c2h6_am1_directCIS_singlet_force.dat | 182.37 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
h2o_zindos_directCIS_singlet.dat | 9.41 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
h2s_zindos_davidsonCIS_singlet.dat | 8.36 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
h2s_zindos_directCIS_singlet.in | 394 | r391 | 2011-12-27 21:12:19 | mikiya_fujii | Some files for test are added. #27012 |
c2h6_pm3pddg_opt_conjugate.in | 606 | r542 | 2012-02-12 02:24:21 | mikiya_fujii | test files for conjugate gradient opt... |
c2h6_zindos_davidsonCIS_singlet.dat | 13.97 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
ch4_mndo_davidsonCIS_singlet.in | 545 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
c2h6_zindos_force.in | 696 | r392 | 2011-12-28 19:28:56 | mikiya_fujii | Some test files are added. #27012 |
c2h6_zindos_directCIS_singlet.dat | 199.95 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
c2h6_pm3pddg_davidsonCIS_singlet_force.in | 822 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
c2h6_am1_davidsonCIS_singlet.in | 756 | r392 | 2011-12-28 19:28:56 | mikiya_fujii | Some test files are added. #27012 |