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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-6/
H A DTEST_FILES_RESET3 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 …]
H A DTEST_FILES6 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-5/
H A DTEST_FILES_RESET3 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 …]
H A DTEST_FILES6 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
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-4/
H A DTEST_FILES_RESET2 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 …]
H A DTEST_FILES6 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
H A Dch4-gapw-restart-1.inp1 #CPQA DEPENDS ch4-gapw-1.inp
4 PROJECT ch4-gapw-restart-1
35 RESTART_FILE_NAME ch4-gapw-1-RESTART.lr
H A Do2-gapw-uks-restart-1.inp1 #CPQA DEPENDS o2-gapw-uks-1.inp
4 PROJECT o2-gapw-uks-restart-1
38 RESTART_FILE_NAME o2-gapw-uks-1-RESTART.lr
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gapw/
H A DTEST_FILES_RESET6 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 …]
H A DTEST_FILES7 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-spin-spin-1/
H A DTEST_FILES_RESET8 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 …]
H A DTEST_FILES6 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-nmr-6/
H A DTEST_FILES6 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-gapw/
H A DTEST_FILES7 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-3/
H A DTEST_FILES_RESET70 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-nmr-4/
H A DTEST_FILES6 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
H A Dch4-gapw-restart-1.inp1 #CPQA DEPENDS ch4-gapw-1.inp
4 PROJECT ch4-gapw-restart-1
35 RESTART_FILE_NAME ch4-gapw-1-RESTART.lr
H A Do2-gapw-uks-restart-1.inp1 #CPQA DEPENDS o2-gapw-uks-1.inp
4 PROJECT o2-gapw-uks-restart-1
38 RESTART_FILE_NAME o2-gapw-uks-1-RESTART.lr
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-nmr-5/
H A DTEST_FILES6 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
/dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/QS/regtest-gapw/
H A DTEST_FILES_RESET9 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-spin-spin-1/
H A DTEST_FILES6 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_local_properties.F91 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
H A Dqs_kpp1_env_methods.F155 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_local_properties.F91 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
H A Dqs_kpp1_env_methods.F154 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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