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/dports/science/qmcpack/qmcpack-3.11.0/tests/converter/test_HDF5_FeCO6/
H A DFeCO6.out41473 49 FE 1 XXZ .000000
41483 59 FE 1 XXZ .000000
41532 108 C 2 XXZ .005401
41566 142 O 3 XXZ -.000546
41600 176 C 4 XXZ .000000
41634 210 O 5 XXZ .000000
41668 244 C 6 XXZ .000000
41702 278 O 7 XXZ .000000
41736 312 C 8 XXZ -.005401
41770 346 O 9 XXZ .000546
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/FeCO6_b3lyp_gms/gamess/
H A DFeCO6.out41404 49 FE 1 XXZ .000000
41414 59 FE 1 XXZ .000000
41463 108 C 2 XXZ .005401
41497 142 O 3 XXZ -.000546
41531 176 C 4 XXZ .000000
41565 210 O 5 XXZ .000000
41599 244 C 6 XXZ .000000
41633 278 O 7 XXZ .000000
41667 312 C 8 XXZ -.005401
41701 346 O 9 XXZ .000546
[all …]
/dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicGAMESS-US2017/
H A DC_bigbasis.out2155 99 C 1 XXZ 0.000000 0.447214 0.000000 1.000000
2313 119 C 1 XXZ 0.000000 0.447214 0.000000 1.000000
4242 99 C 1 XXZ 0.000000 -4.205367 0.000000 56.447181
4400 119 C 1 XXZ 0.000000 -0.804651 0.000000 -1.300587
6329 99 C 1 XXZ 0.000000 5.521746 0.000000 78.197667
6487 119 C 1 XXZ 0.000000 0.041814 0.000000 0.592167
8416 99 C 1 XXZ 0.000000 0.000000 0.000000 0.000000
14206 40 C 1 XXZ 0.00000 0.00000
14216 50 C 1 XXZ 0.00000 0.00000
14265 99 C 1 XXZ 0.00000 0.00000
[all …]
/dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicGAMESS-US2018/
H A DC_bigbasis.out2164 99 C 1 XXZ 0.000000 0.447214 0.000000 1.000000
2322 119 C 1 XXZ 0.000000 0.447214 0.000000 1.000000
4251 99 C 1 XXZ 0.000000 -4.205367 0.000000 56.447181
4409 119 C 1 XXZ 0.000000 -0.804651 0.000000 -1.300587
6338 99 C 1 XXZ 0.000000 5.521746 0.000000 78.197667
6496 119 C 1 XXZ 0.000000 0.041814 0.000000 0.592167
8425 99 C 1 XXZ 0.000000 0.000000 0.000000 0.000000
14215 40 C 1 XXZ 0.00000 0.00000
14225 50 C 1 XXZ 0.00000 0.00000
14274 99 C 1 XXZ 0.00000 0.00000
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/LiH_ae_gms/gamess/
H A Dgms.out633 50 LI 1 XXZ 0.000291 -0.000957 -0.010457 0.000000 0.000000
643 60 LI 1 XXZ -0.000326 0.000523 0.009379 0.000000 0.000000
653 70 LI 1 XXZ 0.000133 -0.003636 0.009134 0.000000 0.000000
728 145 H 2 XXZ -0.000015 0.000004 0.000118 0.000000 0.000000
738 155 H 2 XXZ 0.000258 0.000149 -0.000906 0.000000 0.000000
812 50 LI 1 XXZ -0.020142 0.030057 0.000000 0.000000 0.004235
5520 50 LI 1 XXZ 0.00000 0.01050
5530 60 LI 1 XXZ 0.00000 0.01234
5540 70 LI 1 XXZ 0.00000 0.01085
5615 145 H 2 XXZ 0.00000 0.00004
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/tests/converter/test_O_ext/
H A Dgms.out5334 84 O 1 XXZ -0.000004 -0.000000 0.000000 -0.000000
5344 94 O 1 XXZ 0.000003 0.000000 0.000000 -0.000000
5354 104 O 1 XXZ -0.000002 -0.000000 0.000000 -0.000000
5364 114 O 1 XXZ 0.000003 0.000000 0.000000 -0.000000
5374 124 O 1 XXZ -0.000002 -0.000000 0.000000 -0.000000
10283 84 O 1 XXZ -0.000003 0.000000 -0.000000 -0.000000
10524 84 O 1 XXZ 0.00000 0.03230
10534 94 O 1 XXZ 0.00000 0.04279
10544 104 O 1 XXZ 0.00000 0.03182
10554 114 O 1 XXZ 0.00000 0.00592
[all …]
/dports/devel/boost-docs/boost_1_72_0/libs/qvm/test/
H A Dswizzle3_test3.cpp25 XXZ(...) in XXZ() function
46 XXZ(my_vec<2>()); in main()
/dports/devel/boost-python-libs/boost_1_72_0/libs/qvm/test/
H A Dswizzle3_test3.cpp25 XXZ(...) in XXZ() function
46 XXZ(my_vec<2>()); in main()
/dports/devel/boost-libs/boost_1_72_0/libs/qvm/test/
H A Dswizzle3_test3.cpp25 XXZ(...) in XXZ() function
46 XXZ(my_vec<2>()); in main()
/dports/devel/hyperscan/boost_1_75_0/libs/qvm/test/
H A Dswizzle3_test3.cpp25 XXZ(...) in XXZ() function
46 XXZ(my_vec<2>()); in main()
/dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/test_gamess_analyzer_files/
H A Dgms.out560 31 LI 1 XXZ -0.010067 0.002084 0.000000 0.000000 -0.028650
596 67 H 2 XXZ 0.000456 0.000090 0.000000 0.000000 -0.000101
636 31 LI 1 XXZ 0.004788 0.000000 0.000000 -0.045284 -0.042041
672 67 H 2 XXZ -0.000906 0.000000 0.000000 -0.000418 -0.001019
712 31 LI 1 XXZ 0.000000 0.000000 0.000000 0.035390 -0.110736
748 67 H 2 XXZ 0.000000 0.000000 0.000000 0.000972 0.001435
788 31 LI 1 XXZ 0.044358 0.000000 0.000000 0.162436 0.000000
1472 31 LI 1 XXZ 0.000000 -0.062745
1508 67 H 2 XXZ 0.000000 -0.051877
1602 31 LI 1 XXZ 0.00000 0.01689
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/LiH_pp/gamess/
H A Dgms.out560 31 LI 1 XXZ -0.010067 0.002084 0.000000 0.000000 -0.028650
596 67 H 2 XXZ 0.000456 0.000090 0.000000 0.000000 -0.000101
636 31 LI 1 XXZ 0.004788 0.000000 0.000000 -0.045284 -0.042041
672 67 H 2 XXZ -0.000906 0.000000 0.000000 -0.000418 -0.001019
712 31 LI 1 XXZ 0.000000 0.000000 0.000000 0.035390 -0.110736
748 67 H 2 XXZ 0.000000 0.000000 0.000000 0.000972 0.001435
788 31 LI 1 XXZ 0.044358 0.000000 0.000000 0.162436 0.000000
1472 31 LI 1 XXZ 0.000000 -0.062745
1508 67 H 2 XXZ 0.000000 -0.051877
1602 31 LI 1 XXZ 0.00000 0.01689
[all …]
/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/
H A D3njy_8xq.sdf3 Coordinates from PDB:2XXZ:A:3001 Model:1 without hydrogens
70 2XXZ
/dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicFirefly8.0/
H A DC_bigbasis.out266 0.5173 - C XXZ, SHELL 13, AO 41
423 41 C XXZ 0.000000 0.000000 0.000000 -0.000271 0.003549
473 41 C XXZ 0.000000 0.000000 0.024704 0.000158 0.000000
523 41 C XXZ 0.072133 0.000133 0.000000 0.000000 0.000000
573 41 C XXZ 0.000000 0.000000 0.000000 0.288939 -0.005938
623 41 C XXZ 0.000000 0.000000 0.000000 0.000000 0.000000
673 41 C XXZ 0.000000 0.000000 0.000000 -0.204907 1.040679
723 41 C XXZ 0.000000 0.000000 0.328585 0.001016 0.000000
773 41 C XXZ 0.781387 -0.016696 0.000000 0.000000 0.000000
873 41 C XXZ 0.000000
[all …]
/dports/misc/visp/visp-3.4.0/tutorial/computer-vision/
H A Dsquare.pgm4 …XXZ[[[\[[\\\\\[[[[[\\][Z[\[[[[\\[[\]\\]]\\^^]^]]^`^^]^^^^aaaaa^aaaaacccgeeddedggggeeddeeeecccddddg…
/dports/math/py-gau2grid/gau2grid-2.0.7/docs/source/
H A Dorder.rst31 …- ``F`` (:math:`\ell = 3`): ``XXX``, ``XXY``, ``XXZ``, ``XYY``, ``XYZ``, ``XZZ``, ``YYY``, ``YYZ``…
42 …- ``F`` (:math:`\ell = 3`): ``XXX``, ``YYY``, ``ZZZ``, ``XYY``, ``XXY``, ``XXZ``, ``XZZ``, ``YZZ``…
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/
H A Dcc_rsp_betafreq226 - ZZZ, XXZ, XZX, ZXX components
57 - ZZZ, XXZ, XZX, ZXX components
/dports/math/gau2grid/gau2grid-2.0.7/docs/source/
H A Dorder.rst31 …- ``F`` (:math:`\ell = 3`): ``XXX``, ``XXY``, ``XXZ``, ``XYY``, ``XYZ``, ``XZZ``, ``YYY``, ``YYZ``…
42 …- ``F`` (:math:`\ell = 3`): ``XXX``, ``YYY``, ``ZZZ``, ``XYY``, ``XXY``, ``XXZ``, ``XZZ``, ``YZZ``…
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/GAMESS/DFT/HF/
H A DH2O.HF.output454 29 O 1 XXZ -.001819 .000000 -.003776 .000000 -.001676
522 29 O 1 XXZ .000000 .005366 .000000 -.000676 .000000
590 29 O 1 XXZ .000000 .000000 -.010536 .000000 .007873
658 29 O 1 XXZ .000000 .000000 -.042658 .000000 -.011375
726 29 O 1 XXZ .000000 .000000 -.022877 .000000 .015097
794 29 O 1 XXZ .000000 .000000 .000000 .026335 -.018180
862 29 O 1 XXZ .000000 .000000 .013320 .000000 .000000
930 29 O 1 XXZ .000000 .062080 .000000 .000000 .000000
998 29 O 1 XXZ .000000 -.010899 .294881 .000000 .000000
1202 29 O 1 XXZ .000000 -.180935
[all …]
/dports/devel/py-cclib/cclib-1.7.1/data/QChem/basicQChem5.1/
H A Dwater_ir_anharm.out230 YYY 0.0000 XXZ -0.5574 XYZ -0.0000
443 YYY -0.0000 XXZ -0.5059 XYZ -0.0000
540 YYY 0.0000 XXZ -0.4487 XYZ 0.0000
637 YYY 0.0000 XXZ -0.5468 XYZ -0.0000
734 YYY 0.0000 XXZ -0.5373 XYZ 0.0000
832 YYY -0.0000 XXZ -0.5598 XYZ -0.0000
930 YYY -0.0000 XXZ -0.5672 XYZ 0.0000
1028 YYY -0.0000 XXZ -0.6023 XYZ -0.0000
1125 YYY -0.0000 XXZ -0.6402 XYZ -0.0000
1222 YYY 0.0000 XXZ -0.5690 XYZ -0.0000
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/orbitals/pbe/gms/
H A Dh2o.pbe.out513 29 O 1 XXZ -0.001174 0.000000 -0.003001 0.000000 -0.000135
581 29 O 1 XXZ 0.000000 0.002140 0.000000 0.000591 0.000000
649 29 O 1 XXZ 0.000000 -0.008735 0.000000 0.000000 0.004991
717 29 O 1 XXZ 0.000000 0.000000 -0.039680 0.000000 -0.009401
785 29 O 1 XXZ 0.000000 0.000000 -0.021025 0.000000 0.015243
853 29 O 1 XXZ 0.000000 0.000000 0.000000 0.025364 -0.022629
921 29 O 1 XXZ 0.000000 0.000000 0.025588 0.000000 0.000000
989 29 O 1 XXZ 0.000000 0.073818 0.000000 0.000000 0.000000
1057 29 O 1 XXZ 0.000000 -0.018814 0.297786 0.000000 0.000000
1261 29 O 1 XXZ 0.000000 -0.179234
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/orbitals/pbe/convert/
H A Dh2o.pbe.out513 29 O 1 XXZ -0.001174 0.000000 -0.003001 0.000000 -0.000135
581 29 O 1 XXZ 0.000000 0.002140 0.000000 0.000591 0.000000
649 29 O 1 XXZ 0.000000 -0.008735 0.000000 0.000000 0.004991
717 29 O 1 XXZ 0.000000 0.000000 -0.039680 0.000000 -0.009401
785 29 O 1 XXZ 0.000000 0.000000 -0.021025 0.000000 0.015243
853 29 O 1 XXZ 0.000000 0.000000 0.000000 0.025364 -0.022629
921 29 O 1 XXZ 0.000000 0.000000 0.025588 0.000000 0.000000
989 29 O 1 XXZ 0.000000 0.073818 0.000000 0.000000 0.000000
1057 29 O 1 XXZ 0.000000 -0.018814 0.297786 0.000000 0.000000
1261 29 O 1 XXZ 0.000000 -0.179234
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex1_first-run-hartree-fock/convert/
H A Dh2o.hf.out473 29 O 1 XXZ -0.001819 0.000000 -0.003776 0.000000 -0.001676
541 29 O 1 XXZ 0.000000 0.005366 0.000000 -0.000676 0.000000
609 29 O 1 XXZ 0.000000 0.000000 -0.010536 0.000000 0.007873
677 29 O 1 XXZ 0.000000 0.000000 -0.042658 0.000000 -0.011375
745 29 O 1 XXZ 0.000000 0.000000 -0.022877 0.000000 0.015097
813 29 O 1 XXZ 0.000000 0.000000 0.000000 0.026335 -0.018180
881 29 O 1 XXZ 0.000000 0.000000 0.013320 0.000000 0.000000
949 29 O 1 XXZ 0.000000 0.062080 0.000000 0.000000 0.000000
1017 29 O 1 XXZ 0.000000 -0.010899 0.294881 0.000000 0.000000
1221 29 O 1 XXZ 0.000000 -0.180935
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex1_first-run-hartree-fock/gms/
H A Dh2o.hf.out473 29 O 1 XXZ -0.001819 0.000000 -0.003776 0.000000 -0.001676
541 29 O 1 XXZ 0.000000 0.005366 0.000000 -0.000676 0.000000
609 29 O 1 XXZ 0.000000 0.000000 -0.010536 0.000000 0.007873
677 29 O 1 XXZ 0.000000 0.000000 -0.042658 0.000000 -0.011375
745 29 O 1 XXZ 0.000000 0.000000 -0.022877 0.000000 0.015097
813 29 O 1 XXZ 0.000000 0.000000 0.000000 0.026335 -0.018180
881 29 O 1 XXZ 0.000000 0.000000 0.013320 0.000000 0.000000
949 29 O 1 XXZ 0.000000 0.062080 0.000000 0.000000 0.000000
1017 29 O 1 XXZ 0.000000 -0.010899 0.294881 0.000000 0.000000
1221 29 O 1 XXZ 0.000000 -0.180935
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/GAMESS/DFT/B3LYP/
H A DH2O.B3LYP.output493 29 O 1 XXZ -.001377 .000000 -.003021 .000000 -.000205
561 29 O 1 XXZ .000000 .003054 .000000 .000281 .000000
629 29 O 1 XXZ .000000 -.009113 .000000 .000000 .005673
697 29 O 1 XXZ .000000 .000000 -.040122 .000000 -.009785
765 29 O 1 XXZ .000000 .000000 -.021271 .000000 .015269
833 29 O 1 XXZ .000000 .000000 .000000 .025368 -.021621
901 29 O 1 XXZ .000000 .000000 .022775 .000000 .000000
969 29 O 1 XXZ .000000 .070054 .000000 .000000 .000000
1037 29 O 1 XXZ .000000 -.018746 .295528 .000000 .000000
1241 29 O 1 XXZ .000000 -.179496
[all …]

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