/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-6/ |
H A D | TEST_FILES_RESET | 3 ch4-gapw-gpw-1.inp 5 no-gapw-gpw-1.inp 15 ch4-gapw-1.inp 16 ch4-gapw-2.inp 17 ch4-gapw-3.inp 18 ch4-gapw-4.inp 19 no-gapw-1.inp 20 no-gapw-2.inp 21 no-gapw-3.inp 22 no-gapw-4.inp [all …]
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H A D | TEST_FILES | 6 ch4-gapw-1.inp 14 2e-03 0.332896E+03 7 ch4-gapw-2.inp 14 2e-04 0.333015E+03 8 ch4-gapw-3.inp 14 2e-03 0.333051E+03 9 ch4-gapw-4.inp 14 2e-03 0.333493E+03 10 ch4-gapw-5.inp 14 2.0E-03 0.290901E+03 11 no-gapw-1.inp 14 3e-02 2395.6900000000001 12 no-gapw-2.inp 14 1e-04 13494.700000000001 13 no-gapw-3.inp 14 2e-04 13513.4 14 no-gapw-4.inp 14 3e-01 329.47000000000003 15 no-gapw-5.inp 14 1e-03 16357.4 [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-5/ |
H A D | TEST_FILES_RESET | 3 h2o-gapw-1.inp 5 h2o-gapw-2.inp 7 h2o-gapw-3.inp 9 o2-gapw-uks-1.inp 11 o2-gapw-uks-2.inp 15 h2o-gapw-1.inp 17 h2o-gapw-2.inp 19 h2o-gapw-3.inp 27 h2o-gapw-1.inp 29 h2o-gapw-2.inp [all …]
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H A D | TEST_FILES | 6 h2o-gapw-1.inp 14 4e-04 458.21300000000002 7 h2o-gapw-3.inp 14 2e-03 68.856399999999994 8 h2o-gapw-4.inp 14 1e-04 427.74799999999999 9 o2-gapw-uks-1.inp 14 4E-04 754.42700000000002 10 o2-gapw-uks-3.inp 14 4e-04 1068.3199999999999 11 o2-gapw-uks-4.inp 14 9e-03 766.18899999999996
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-4/ |
H A D | TEST_FILES_RESET | 2 he-gapw-1.inp 3 h2o-gapw-1.inp 4 ch4-gapw-1.inp 5 o2-gapw-uks-1.inp 8 he-gapw-1.inp 9 h2o-gapw-1.inp 10 ch4-gapw-1.inp 13 h2o-gapw-1.inp 14 ch4-gapw-1.inp 21 h2o-gapw-1.inp [all …]
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H A D | TEST_FILES | 6 he-gapw-1.inp 14 1.0E-14 0.100307E+03 7 h2o-gapw-1.inp 14 2e-04 458.21300000000002 8 ch4-gapw-1.inp 14 2e-03 0.332896E+03 9 o2-gapw-uks-1.inp 14 6e-04 754.42700000000002 10 he-gapw-no-soft-1.inp 14 1.0E-14 0.807283E-06 17 ch4-gapw-restart-1.inp 14 2e-03 0.332896E+03 18 o2-gapw-uks-restart-1.inp 14 5e-04 754.48400000000004
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H A D | ch4-gapw-restart-1.inp | 1 #CPQA DEPENDS ch4-gapw-1.inp 4 PROJECT ch4-gapw-restart-1 35 RESTART_FILE_NAME ch4-gapw-1-RESTART.lr
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H A D | o2-gapw-uks-restart-1.inp | 1 #CPQA DEPENDS o2-gapw-uks-1.inp 4 PROJECT o2-gapw-uks-restart-1 38 RESTART_FILE_NAME o2-gapw-uks-1-RESTART.lr
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gapw/ |
H A D | TEST_FILES_RESET | 6 H2O-gapw-gth.inp 8 H2O-gapw-all.inp 12 H2S-gapw.inp 16 H-gapw-all.inp 37 H2S-gapw.inp 41 H-gapw-all.inp 57 H2S-gapw.inp 61 H-gapw-all.inp 76 H2S-gapw.inp 91 H2S-gapw.inp [all …]
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H A D | TEST_FILES | 7 H2O-gapw-gth.inp 1 3e-14 -17.160345064142241 8 H2O-gapw-all.inp 1 1.0E-14 -75.881299011768846 9 H2O-gapw-all_localize.inp 23 4e-10 7.0288209649 10 H2O-gapw-all_localize_crazy.inp 23 1.0E-14 7.0288209644 11 H2O-gapw-all_loc_list.inp 23 4e-10 6.9876037457000004 14 H2S-gapw.inp 1 3e-13 -11.26886317833713 20 H-gapw-all.inp 1 2e-13 -0.49303180665610002 25 H2O-gapw-gth-pvh.inp 1 3e-14 -17.160345064142241 27 H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710711659 28 H2O-gapw-all_localize_noortho.inp 23 2e-09 7.0317611595 [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-spin-spin-1/ |
H A D | TEST_FILES_RESET | 8 ch4-gapw-issc-2.inp 10 no-gapw-issc-1.inp 12 no-gapw-issc-1.inp 14 no-gapw-issc-1.inp 16 ch4-gapw-issc-2.inp 18 no-gapw-issc-1.inp 22 ch4-gapw-issc-2.inp 24 no-gapw-issc-1.inp 28 no-gapw-issc-1.inp 30 no-gapw-issc-1.inp [all …]
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H A D | TEST_FILES | 6 ch4-gapw-issc-1.inp 0 7 ch4-gapw-issc-2.inp 36 1e-05 1.1241313419141019 8 no-gapw-issc-1.inp 36 9e-05 241.12852863820481 10 ch4-gapw-issc-pso-1.inp 38 5e-05 0.386542E+01
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-nmr-6/ |
H A D | TEST_FILES | 6 ch4-gapw-1.inp 14 2e-03 0.332896E+03 7 ch4-gapw-2.inp 14 2e-04 0.333015E+03 8 ch4-gapw-3.inp 14 2e-03 0.333051E+03 9 ch4-gapw-4.inp 14 2e-03 0.333493E+03 10 ch4-gapw-5.inp 14 2.0E-03 0.290901E+03 11 no-gapw-1.inp 14 3e-02 2395.6900000000001 12 no-gapw-2.inp 14 1e-04 13494.700000000001 13 no-gapw-3.inp 14 2e-04 13513.4 14 no-gapw-4.inp 14 3e-01 329.47000000000003 15 no-gapw-5.inp 14 1e-03 16357.4 [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-gapw/ |
H A D | TEST_FILES | 7 H2O-gapw-gth.inp 1 3e-14 -17.16034506414043 8 H2O-gapw-all.inp 1 1.0E-14 -75.88129901177527 9 H2O-gapw-all_localize.inp 23 4e-10 7.0288209649 10 H2O-gapw-all_localize_crazy.inp 23 1.0E-14 7.0288209644 11 H2O-gapw-all_loc_list.inp 23 4e-10 6.9876037457000004 14 H2S-gapw.inp 1 3e-13 -11.26886317831731 20 H-gapw-all.inp 1 2e-13 -0.49303180665610002 25 H2O-gapw-gth-pvh.inp 1 3e-14 -17.16034506414043 27 H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710711736 28 H2O-gapw-all_localize_noortho.inp 23 2e-09 7.0317611595 [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-3/ |
H A D | TEST_FILES_RESET | 70 no-gapw-nics.inp 74 no-gapw-nics.inp 76 no-gapw-nics.inp 78 no-gapw-nics.inp 80 no-gapw-nics.inp 82 no-gapw-nics.inp 96 no-gapw-nics.inp 97 no-gapw-nics.inp 99 no-gapw-nics.inp 101 no-gapw-nics.inp [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-nmr-4/ |
H A D | TEST_FILES | 6 he-gapw-1.inp 14 1.0E-14 0.100307E+03 7 h2o-gapw-1.inp 14 2e-04 458.21300000000002 8 ch4-gapw-1.inp 14 2e-03 0.332896E+03 9 o2-gapw-uks-1.inp 14 6e-04 754.42700000000002 10 he-gapw-no-soft-1.inp 14 1.0E-14 0.807283E-06 17 ch4-gapw-restart-1.inp 14 2e-03 0.332896E+03 18 o2-gapw-uks-restart-1.inp 14 5e-04 754.48400000000004
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H A D | ch4-gapw-restart-1.inp | 1 #CPQA DEPENDS ch4-gapw-1.inp 4 PROJECT ch4-gapw-restart-1 35 RESTART_FILE_NAME ch4-gapw-1-RESTART.lr
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H A D | o2-gapw-uks-restart-1.inp | 1 #CPQA DEPENDS o2-gapw-uks-1.inp 4 PROJECT o2-gapw-uks-restart-1 38 RESTART_FILE_NAME o2-gapw-uks-1-RESTART.lr
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-nmr-5/ |
H A D | TEST_FILES | 6 h2o-gapw-1.inp 14 4e-04 458.21300000000002 7 h2o-gapw-3.inp 14 2e-03 68.856399999999994 8 h2o-gapw-4.inp 14 1e-04 427.74799999999999 9 o2-gapw-uks-1.inp 14 4E-04 754.42700000000002 10 o2-gapw-uks-3.inp 14 4e-04 1068.3199999999999 11 o2-gapw-uks-4.inp 14 9e-03 766.18899999999996
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/QS/regtest-gapw/ |
H A D | TEST_FILES_RESET | 9 H2O-qmmm-gapw-fdbg.inp 12 H2O-qmmm-gapw-fdbg.inp 22 H2O-qmmm-gapw-fdbg.inp 28 H2O-qmmm-gapw-fdbg.inp 34 H2O-qmmm-gapw-fdbg.inp 38 H2O-qmmm-gapw-fdbg.inp 44 H2O-qmmm-gapw-fdbg.inp 52 H2O-qmmm-gapw-fdbg.inp 73 H2O-qmmm-gapw-fdbg.inp
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-spin-spin-1/ |
H A D | TEST_FILES | 6 ch4-gapw-issc-1.inp 0 7 ch4-gapw-issc-2.inp 36 1e-05 1.1241313419141019 8 no-gapw-issc-1.inp 36 9e-05 241.12852863820481 10 ch4-gapw-issc-pso-1.inp 38 5e-05 0.386542E+01
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_local_properties.F | 91 LOGICAL :: gapw, gapw_xc local 122 gapw = dft_control%qs_control%gapw 171 ks_env=ks_env, soft_valid=(gapw .OR. gapw_xc)) 209 IF (gapw_xc .OR. gapw) THEN 277 LOGICAL :: do_pressure, do_stress, gapw, gapw_xc, & local 328 gapw = dft_control%qs_control%gapw 351 IF (gapw_xc .OR. gapw) THEN
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H A D | qs_kpp1_env_methods.F | 155 LOGICAL :: explicit, gapw, gapw_xc, lsd, & local 196 gapw = (section_get_ival(input, "DFT%QS%METHOD") == do_method_gapw) 237 IF (gapw .OR. gapw_xc) & 250 IF (gapw) & 346 …IF (gapw) CALL calculate_xc_2nd_deriv_atom(p_env%local_rho_set, qs_env, xc_section, para_env, do_t… 380 calculate_forces=.FALSE., gapw=gapw_xc) 392 calculate_forces=.FALSE., gapw=gapw) 401 calculate_forces=.FALSE., gapw=gapw_xc) 412 calculate_forces=.FALSE., gapw=gapw) 450 calculate_forces=.FALSE., gapw=gapw) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_local_properties.F | 91 LOGICAL :: gapw, gapw_xc local 122 gapw = dft_control%qs_control%gapw 171 ks_env=ks_env, soft_valid=(gapw .OR. gapw_xc)) 204 IF (gapw_xc .OR. gapw) THEN 272 LOGICAL :: do_pressure, do_stress, gapw, gapw_xc, & local 323 gapw = dft_control%qs_control%gapw 346 IF (gapw_xc .OR. gapw) THEN
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H A D | qs_kpp1_env_methods.F | 154 LOGICAL :: explicit, gapw, gapw_xc, ionode, lsd, & local 195 gapw = (section_get_ival(input, "DFT%QS%METHOD") == do_method_gapw) 236 IF (gapw .OR. gapw_xc) & 249 IF (gapw) & 345 IF (gapw) CALL calculate_xc_2nd_deriv_atom(p_env, qs_env, xc_section) 379 calculate_forces=.FALSE., gapw=gapw_xc) 391 calculate_forces=.FALSE., gapw=gapw) 400 calculate_forces=.FALSE., gapw=gapw_xc) 411 calculate_forces=.FALSE., gapw=gapw) 449 calculate_forces=.FALSE., gapw=gapw) [all …]
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