| /dports/science/packmol/packmol-18.169/ |
| H A D | output.f90 | 119 idatom = idatom + 1
121 coor(idatom,1),coor(idatom,2),&
133 idatom = idatom + 1
216 idatom = idatom + 1
297 idatom = idatom + 1
469 idatom = idatom + 1
473 coor(idatom,1),coor(idatom,2),&
569 idatom = idatom + 1
651 idatom = idatom + 1
653 coor(idatom,1),coor(idatom,2),&
[all …]
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| H A D | tobar.f90 | 14 integer :: idatom, itype, iatom local
18 idatom = idfirst(itype) - 1
23 idatom = idatom + 1
24 xcm = xcm + coor(idatom,1)
25 ycm = ycm + coor(idatom,2)
26 zcm = zcm + coor(idatom,3)
31 idatom = idfirst(itype) - 1
33 idatom = idatom + 1
34 coor(idatom,1) = coor(idatom,1) - xcm
35 coor(idatom,2) = coor(idatom,2) - ycm
[all …]
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| H A D | cenmass.f90 | 19 integer :: itype, iatom, idatom local
66 idatom = idfirst(itype) - 1
68 idatom = idatom + 1
69 totm(itype) = totm(itype) + amass(idatom)
74 idatom = idfirst(itype) - 1
76 idatom = idatom + 1
78 cm(itype, k) = cm(itype, k) + coor(idatom, k)*amass(idatom)
90 idatom = idfirst(itype) - 1
92 idatom = idatom + 1
94 coor(idatom, k) = coor(idatom, k) - cm(itype, k)
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| H A D | computeg.f90 | 17 integer :: idatom, iatom, irest local
71 idatom = idfirst(itype) - 1
75 idatom = idatom + 1
78 coor(idatom,1),coor(idatom,2),coor(idatom,3), &
270 idatom = idfirst(itype) - 1
274 idatom = idatom + 1
282 + (coor(idatom,1) * dv1beta(k) &
283 + coor(idatom, 2) * dv2beta(k) &
288 + (coor(idatom,1) * dv1gama(k) &
289 + coor(idatom, 2) * dv2gama(k) &
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/dftgrad/ |
| H A D | dint_block_j.F | 41 frc(icart,idatom(i)) = frc(icart,idatom(i)) +
315 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
394 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
416 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
477 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
552 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
574 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
636 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
673 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
708 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/dftgrad/ |
| H A D | dint_block_j.F | 41 frc(icart,idatom(i)) = frc(icart,idatom(i)) +
315 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
394 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
416 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
477 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
552 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
574 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
636 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
673 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
708 if (idatom(j).ge.1 .and. idatom(i).ge.1) then
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/ |
| H A D | pre_wrtpmf.F | 311 write(lfntop,1002) idatom
314 write(lfntop,1002) idatom
320 write(lfntop,1002) idatom
323 write(lfntop,1002) idatom
326 write(lfntop,1002) idatom
329 write(lfntop,1002) idatom
335 write(lfntop,1002) idatom
338 write(lfntop,1002) idatom
341 write(lfntop,1002) idatom
344 write(lfntop,1002) idatom
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/ |
| H A D | pre_wrtpmf.F | 311 write(lfntop,1002) idatom
314 write(lfntop,1002) idatom
320 write(lfntop,1002) idatom
323 write(lfntop,1002) idatom
326 write(lfntop,1002) idatom
329 write(lfntop,1002) idatom
335 write(lfntop,1002) idatom
338 write(lfntop,1002) idatom
341 write(lfntop,1002) idatom
344 write(lfntop,1002) idatom
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| H A D | argos_prep_wrtpmf.F | 312 write(lfntop,1002) idatom
315 write(lfntop,1002) idatom
321 write(lfntop,1002) idatom
324 write(lfntop,1002) idatom
327 write(lfntop,1002) idatom
330 write(lfntop,1002) idatom
336 write(lfntop,1002) idatom
339 write(lfntop,1002) idatom
342 write(lfntop,1002) idatom
345 write(lfntop,1002) idatom
[all …]
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| H A D | argos_prepare_wrtpmf.F | 312 write(lfntop,1002) idatom
315 write(lfntop,1002) idatom
321 write(lfntop,1002) idatom
324 write(lfntop,1002) idatom
327 write(lfntop,1002) idatom
330 write(lfntop,1002) idatom
336 write(lfntop,1002) idatom
339 write(lfntop,1002) idatom
342 write(lfntop,1002) idatom
345 write(lfntop,1002) idatom
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| H A D | argos_prepare_wrtpmf.F | 312 write(lfntop,1002) idatom
315 write(lfntop,1002) idatom
321 write(lfntop,1002) idatom
324 write(lfntop,1002) idatom
327 write(lfntop,1002) idatom
330 write(lfntop,1002) idatom
336 write(lfntop,1002) idatom
339 write(lfntop,1002) idatom
342 write(lfntop,1002) idatom
345 write(lfntop,1002) idatom
[all …]
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| H A D | argos_prep_wrtpmf.F | 312 write(lfntop,1002) idatom
315 write(lfntop,1002) idatom
321 write(lfntop,1002) idatom
324 write(lfntop,1002) idatom
327 write(lfntop,1002) idatom
330 write(lfntop,1002) idatom
336 write(lfntop,1002) idatom
339 write(lfntop,1002) idatom
342 write(lfntop,1002) idatom
345 write(lfntop,1002) idatom
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
| H A D | rak23.F | 463 if (idatom(1).gt.0.and.idatom(2).gt.0) then
464 sum12 = idatom(1).eq.idatom(2)
494 if (idatom(1).gt.0.and.idatom(3).gt.0) then
495 sum13 = idatom(1).eq.idatom(3)
525 if (idatom(1).gt.0.and.idatom(4).gt.0) then
526 sum14 = idatom(1).eq.idatom(4)
556 if (idatom(2).gt.0.and.idatom(3).gt.0) then
557 sum23 = idatom(2).eq.idatom(3)
587 if (idatom(2).gt.0.and.idatom(4).gt.0) then
588 sum24 = idatom(2).eq.idatom(4)
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
| H A D | rak23.F | 463 if (idatom(1).gt.0.and.idatom(2).gt.0) then
464 sum12 = idatom(1).eq.idatom(2)
494 if (idatom(1).gt.0.and.idatom(3).gt.0) then
495 sum13 = idatom(1).eq.idatom(3)
525 if (idatom(1).gt.0.and.idatom(4).gt.0) then
526 sum14 = idatom(1).eq.idatom(4)
556 if (idatom(2).gt.0.and.idatom(3).gt.0) then
557 sum23 = idatom(2).eq.idatom(3)
587 if (idatom(2).gt.0.and.idatom(4).gt.0) then
588 sum24 = idatom(2).eq.idatom(4)
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
| H A D | intd_1e3ov.F | 191 idatom(1) = 0
192 idatom(2) = 0
193 idatom(3) = 0
232 idatom(1) = i_cent
233 idatom(2) = j_cent
234 idatom(3) = k_cent
249 idatom(1) = i_cent
250 idatom(2) = k_cent
251 idatom(3) = 0
267 idatom(3) = 0
[all …]
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| H A D | intd_2e4c.F | 18 & lscr, scr, leri, eri, idatom) argument
259 call ifill(4,-1,idatom,1)
381 idatom(1)=iatom
382 idatom(2)=jatom
383 idatom(3)=katom
384 idatom(4)=latom
414 integer idatom(4) local
422 if (idatom(iduse).gt.0) then
437 integer idatom(4) local
445 if (idatom(iduse).gt.0) then
[all …]
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| H A D | intdd_2e2c.F | 18 & lscr, scr, leri, eri, idatom) argument
113 integer idatom(4) !< [Output] array identifying centers for derivatives local
157 idatom(1)=iatom
158 idatom(2)=0
162 idatom(3)=jatom
163 idatom(4)=0
167 call ifill(4,-1,idatom,1)
200 call ifill(4,-9,idatom,1)
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| H A D | intdd_2e3c.F | 19 & lscr, scr, leri, eri, idatom) argument
115 integer idatom(4) !< [Output] array identifying centers for derivatives local
160 idatom(1)=iatom
161 idatom(2)=0
165 idatom(3)=jatom
169 idatom(4)=katom
173 call ifill(4,-1,idatom,1)
206 call ifill(4,-9,idatom,1)
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| H A D | intdd_2e4c.F | 18 & lscr, scr, leri, eri, idatom) argument
115 integer idatom(4) !< [Output] array identifying centers for derivatives local
161 idatom(1)=iatom
165 idatom(2)=jatom
169 idatom(3)=katom
173 idatom(4)=latom
177 call ifill(4,-1,idatom,1)
209 call ifill(4,-9,idatom,1)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
| H A D | intd_1e3ov.F | 191 idatom(1) = 0
192 idatom(2) = 0
193 idatom(3) = 0
232 idatom(1) = i_cent
233 idatom(2) = j_cent
234 idatom(3) = k_cent
249 idatom(1) = i_cent
250 idatom(2) = k_cent
251 idatom(3) = 0
267 idatom(3) = 0
[all …]
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| H A D | intd_2e4c.F | 18 & lscr, scr, leri, eri, idatom)
259 call ifill(4,-1,idatom,1)
381 idatom(1)=iatom
382 idatom(2)=jatom
383 idatom(3)=katom
384 idatom(4)=latom
412 integer idatom(4)
420 if (idatom(iduse).gt.0) then
435 integer idatom(4)
443 if (idatom(iduse).gt.0) then
[all …]
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| H A D | intdd_2e2c.F | 18 & lscr, scr, leri, eri, idatom)
113 integer idatom(4) !< [Output] array identifying centers for derivatives
157 idatom(1)=iatom
158 idatom(2)=0
162 idatom(3)=jatom
163 idatom(4)=0
167 call ifill(4,-1,idatom,1)
200 call ifill(4,-9,idatom,1)
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| H A D | intdd_2e3c.F | 19 & lscr, scr, leri, eri, idatom)
115 integer idatom(4) !< [Output] array identifying centers for derivatives
160 idatom(1)=iatom
161 idatom(2)=0
165 idatom(3)=jatom
169 idatom(4)=katom
173 call ifill(4,-1,idatom,1)
206 call ifill(4,-9,idatom,1)
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| H A D | intdd_2e4c.F | 18 & lscr, scr, leri, eri, idatom)
115 integer idatom(4) !< [Output] array identifying centers for derivatives
161 idatom(1)=iatom
165 idatom(2)=jatom
169 idatom(3)=katom
173 idatom(4)=latom
177 call ifill(4,-1,idatom,1)
209 call ifill(4,-9,idatom,1)
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| H A D | intd_mpolel.F | 99 & idatom)
208 integer idatom(3) !< [Output] array identifying centers for derivatives
307 call ifill(3,0,idatom,1)
328 idatom(1) = i_cent
329 idatom(2) = 0
330 idatom(3) = -3
334 idatom(1) = i_cent
335 idatom(2) = j_cent
336 idatom(3) = -3
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