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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmmm_rename/
H A Dqmmm_rename.out232 Total number of Bq charges 362
233 Number of solute Bq charges 29
234 Number of solvent Bq charges 333
235 Total Bq charge: -5.500000000000038E-002
379 Bq nuclear interaction energy = 0.167173616859156
387 Bq nuclear interaction energy = 0.167173616859156
389 Bq nuclear interaction energy = 0.167173616859156
393 Bq nuclear interaction energy = 0.167173616859156
395 Bq nuclear interaction energy = 0.167173616859156
397 Bq nuclear interaction energy = 0.167173616859156
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmmm_rename/
H A Dqmmm_rename.out232 Total number of Bq charges 362
233 Number of solute Bq charges 29
234 Number of solvent Bq charges 333
235 Total Bq charge: -5.500000000000038E-002
379 Bq nuclear interaction energy = 0.167173616859156
387 Bq nuclear interaction energy = 0.167173616859156
389 Bq nuclear interaction energy = 0.167173616859156
393 Bq nuclear interaction energy = 0.167173616859156
395 Bq nuclear interaction energy = 0.167173616859156
397 Bq nuclear interaction energy = 0.167173616859156
[all …]
/dports/science/InsightToolkit/ITK-5.0.1/.ExternalData/MD5/
H A D43961e97a386068ceacc8105669dbcad14 …Bq=+Bd�/BX94BL�8B?5=B3�AB'1FB�JB-OB�SB�(XB�\B�$aBѢeB� jB��nB�sB��wB�|BDK�B=��B7ɄB1�B+G�B%��B…
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/bq/
H A Dbq-au.xyz2 1 Bq 4.50510676 3.28434377 2.60782186 charge -0.90000000
3 2 Bq 4.62604922 3.03867939 0.78612601 charge 0.45000000
4 3 Bq 2.94797254 2.39617255 3.03867939 charge 0.45000000
5 Total Bq charge: 1.110223024625157E-016
H A Dbq.out142 5 Bq | 4 Bq | 1.84216 | 0.97483
143 6 Bq | 4 Bq | 1.84368 | 0.97563
144 6 Bq | 5 Bq | 2.88145 | 1.52480
161 5 Bq | 4 Bq | 6 Bq | 102.84
164 1 O | 5 Bq | 4 Bq | 162.15
165 1 O | 5 Bq | 6 Bq | 123.55
167 2 H1 | 5 Bq | 4 Bq | 142.21
168 2 H1 | 5 Bq | 6 Bq | 106.98
169 3 H2 | 5 Bq | 4 Bq | 142.38
171 5 Bq | 4 Bq | 6 Bq | 102.84
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/bq/
H A Dbq-au.xyz2 1 Bq 4.50510676 3.28434377 2.60782186 charge -0.90000000
3 2 Bq 4.62604922 3.03867939 0.78612601 charge 0.45000000
4 3 Bq 2.94797254 2.39617255 3.03867939 charge 0.45000000
5 Total Bq charge: 1.110223024625157E-016
H A Dbq.out142 5 Bq | 4 Bq | 1.84216 | 0.97483
143 6 Bq | 4 Bq | 1.84368 | 0.97563
144 6 Bq | 5 Bq | 2.88145 | 1.52480
161 5 Bq | 4 Bq | 6 Bq | 102.84
164 1 O | 5 Bq | 4 Bq | 162.15
165 1 O | 5 Bq | 6 Bq | 123.55
167 2 H1 | 5 Bq | 4 Bq | 142.21
168 2 H1 | 5 Bq | 6 Bq | 106.98
169 3 H2 | 5 Bq | 4 Bq | 142.38
171 5 Bq | 4 Bq | 6 Bq | 102.84
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/cosmo_h2o_bq/
H A Dcosmo_h2o_bq.out36 Bq library h cc-pVQZ
174 Bq 1.49104335 -1.12622255 2.48477745
184 4 Bq | 1 H | 2.45664 | 1.30000
185 4 Bq | 2 O | 3.94053 | 2.08524
186 4 Bq | 3 H | 4.46256 | 2.36149
190 5 bQ | 4 Bq | 2.26964 | 1.20104
272 Bq 1.49104335 -1.12622255 2.48477745
282 2 Bq | 1 H | 2.45664 | 1.30000
284 3 bQ | 2 Bq | 2.26964 | 1.20104
286 4 O | 2 Bq | 3.94053 | 2.08524
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/cosmo_h2o_bq/
H A Dcosmo_h2o_bq.out37 Bq library h cc-pVQZ
188 Bq 1.49104335 -1.12622255 2.48477745
198 4 Bq | 1 H | 2.45664 | 1.30000
199 4 Bq | 2 O | 3.94053 | 2.08524
200 4 Bq | 3 H | 4.46256 | 2.36149
204 5 bQ | 4 Bq | 2.26964 | 1.20104
286 Bq 1.49104335 -1.12622255 2.48477745
296 2 Bq | 1 H | 2.45664 | 1.30000
298 3 bQ | 2 Bq | 2.26964 | 1.20104
300 4 O | 2 Bq | 3.94053 | 2.08524
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/test/esp/
H A Dspce.out.ref213 Total number of Bq's 765
267 Total number of Bq's 765
322 Bq nuclear interaction energy = 0.36135960143950296
863 Total number of Bq's 765
924 Total number of Bq's 765
1513 Total number of Bq's 765
1520 Total number of Bq's 765
2163 Total number of Bq's 765
2170 Total number of Bq's 765
2813 Total number of Bq's 765
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/test/esp/
H A Dspce.out.ref213 Total number of Bq's 765
267 Total number of Bq's 765
322 Bq nuclear interaction energy = 0.36135960143950296
863 Total number of Bq's 765
924 Total number of Bq's 765
1513 Total number of Bq's 765
1520 Total number of Bq's 765
2163 Total number of Bq's 765
2170 Total number of Bq's 765
2813 Total number of Bq's 765
[all …]
/dports/japanese/groff/groff-1.18.1.1/font/devdvi/
H A DHBEC8 bq Bq 128128
42 Bq , 128128
43 Bq Bq 128128
44 Bq j 128128
46 Bq g 64064
47 Bq y 64064
48 Bq :y 64064
49 Bq 'y 64064
50 Bq v -96096
51 Bq w -64064
[all …]
H A DHBIEC9 bq Bq 128128
43 Bq , 128128
44 Bq Bq 128128
45 Bq j 128128
47 Bq g 64064
48 Bq y 64064
49 Bq :y 64064
50 Bq 'y 64064
51 Bq v -96096
52 Bq w -64064
[all …]
H A DHIEC9 bq Bq 116480
43 Bq , 116480
44 Bq Bq 116480
45 Bq j 116480
47 Bq g 58240
48 Bq y 58240
49 Bq :y 58240
50 Bq 'y 58240
51 Bq v -87360
52 Bq w -58240
[all …]
H A DHREC8 bq Bq 116480
42 Bq , 116480
43 Bq Bq 116480
44 Bq j 116480
46 Bq g 58240
47 Bq y 58240
48 Bq :y 58240
49 Bq 'y 58240
50 Bq v -87360
51 Bq w -58240
[all …]
H A DTREC8 bq Bq 116480
42 Bq , 116480
43 Bq Bq 116480
44 Bq j 116480
46 Bq g 58240
47 Bq y 58240
48 Bq :y 58240
49 Bq 'y 58240
50 Bq v -87360
51 Bq w -58240
[all …]
H A DTBEC8 bq Bq 133952
41 Bq bq 133952
42 Bq , 133952
43 Bq Bq 133952
44 Bq j 133952
46 Bq g 66976
47 Bq y 66976
48 Bq :y 66976
49 Bq 'y 66976
51 Bq w -66976
[all …]
/dports/devel/tbb/oneTBB-2020.3/examples/parallel_for/tachyon/src/
H A Dquadric.cpp83 flt Aq, Bq, Cq; in quadric_intersect() local
104 Bq = 2.0 * ( in quadric_intersect()
128 t1 = - Cq / Bq; in quadric_intersect()
132 disc=(Bq*Bq - 4.0 * Aq * Cq); in quadric_intersect()
135 t1 = (-Bq + disc) / (2.0 * Aq); in quadric_intersect()
136 t2 = (-Bq - disc) / (2.0 * Aq); in quadric_intersect()
/dports/devel/taskflow/taskflow-3.2.0/3rd-party/tbb/examples/parallel_for/tachyon/src/
H A Dquadric.cpp83 flt Aq, Bq, Cq; in quadric_intersect() local
104 Bq = 2.0 * ( in quadric_intersect()
128 t1 = - Cq / Bq; in quadric_intersect()
132 disc=(Bq*Bq - 4.0 * Aq * Cq); in quadric_intersect()
135 t1 = (-Bq + disc) / (2.0 * Aq); in quadric_intersect()
136 t2 = (-Bq - disc) / (2.0 * Aq); in quadric_intersect()
/dports/devel/onetbb/oneTBB-2021.4.0/examples/parallel_for/tachyon/src/
H A Dquadric.cpp82 flt Aq, Bq, Cq; in quadric_intersect() local
99 Bq = 2.0 * ((q->mat.a * ro.x * rd.x) + (q->mat.b * ((ro.x * rd.y) + (rd.x * ro.y))) + in quadric_intersect()
110 t1 = -Cq / Bq; in quadric_intersect()
114 disc = (Bq * Bq - 4.0 * Aq * Cq); in quadric_intersect()
117 t1 = (-Bq + disc) / (2.0 * Aq); in quadric_intersect()
118 t2 = (-Bq - disc) / (2.0 * Aq); in quadric_intersect()
/dports/graphics/tachyon/tachyon/src/
H A Dquadric.c40 flt Aq, Bq, Cq; in quadric_intersect() local
61 Bq = 2.0 * ( in quadric_intersect()
85 t1 = - Cq / Bq; in quadric_intersect()
89 disc=(Bq*Bq - 4.0 * Aq * Cq); in quadric_intersect()
92 t1 = (-Bq + disc) / (2.0 * Aq); in quadric_intersect()
93 t2 = (-Bq - disc) / (2.0 * Aq); in quadric_intersect()
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmmm_esp0/
H A Dqmmm_esp0.out270 Total number of Bq charges 20
271 Number of solute Bq charges 20
272 Number of solvent Bq charges 0
273 Total Bq charge: 1.361800000000000
347 Bq nuclear interaction energy = 1.636374247227050
354 Bq nuclear interaction energy = 1.636374247227050
368 Bq nuclear interaction energy = 1.636374247227050
658 Total number of Bq charges 20
659 Number of solute Bq charges 20
660 Number of solvent Bq charges 0
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmmm_esp0/
H A Dqmmm_esp0.out270 Total number of Bq charges 20
271 Number of solute Bq charges 20
272 Number of solvent Bq charges 0
273 Total Bq charge: 1.361800000000000
347 Bq nuclear interaction energy = 1.636374247227050
354 Bq nuclear interaction energy = 1.636374247227050
368 Bq nuclear interaction energy = 1.636374247227050
658 Total number of Bq charges 20
659 Number of solute Bq charges 20
660 Number of solvent Bq charges 0
[all …]
/dports/science/grib_api/grib_api-1.28.0-Source/definitions/grib1/localConcepts/cnmc/
H A Dunits.def1027 'Bq m**-3' = {
1484 'Bq m**-3' = {
1489 'Bq m**-2' = {
1495 'Bq m**-2' = {
1501 'Bq m**-3' = {
1506 'Bq m**-2' = {
1512 'Bq m**-2' = {
1518 'Bq m**-3' = {
1523 'Bq m**-2' = {
1529 'Bq m**-2' = {
[all …]
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/grib1/localConcepts/cnmc/
H A Dunits.def1027 'Bq m**-3' = {
1484 'Bq m**-3' = {
1489 'Bq m**-2' = {
1495 'Bq m**-2' = {
1501 'Bq m**-3' = {
1506 'Bq m**-2' = {
1512 'Bq m**-2' = {
1518 'Bq m**-3' = {
1523 'Bq m**-2' = {
1529 'Bq m**-2' = {
[all …]

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