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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_mo2e_zones_4a_disk_ga_chop.F35 INTEGER azone1,azone2,azone3,azone4
141 DO azone4 = azone3,atpart !rho
143 taskl_az12(taskl,2)=azone4
268 azone4=taskl_az12(ipip,2)
294 do rho = a2length(azone4)+1,a2length(azone4+1)
401 azone4=taskl_az12(ipip,2)
435 if(azone3.ne.azone4) then
461 if(azone3.eq.azone4) then
821 azone4=taskl_az12(i,2)
837 azone4=taskl_az12(i,2)
[all …]
H A Dtce_mo2e_2emet3_n5.F29 INTEGER azone1,azone2,azone3,azone4
220 DO azone4 = azone3,atpart !rho
224 1 nalength(azone3)*nalength(azone4)
247 do rho = a2length(azone4)+1,a2length(azone4+1)
389 DO azone4 = azone3,atpart !rho
424 if(azone3.ne.azone4) then
427 tot_azone4_sh=tot_zone(azone4)
428 do irho1 = 1,nalength(azone4)
450 if(azone3.eq.azone4) then
453 tot_azone4_sh=tot_zone(azone4)
[all …]
H A Dtce_mo2e_2emet4.F33 INTEGER azone1,azone2,azone3,azone4
139 DO azone4 = azone3,atpart !rho
141 taskl_az12(taskl,2)=azone4
266 azone4=taskl_az12(ipip,2)
292 do rho = a2length(azone4)+1,a2length(azone4+1)
399 azone4=taskl_az12(ipip,2)
433 if(azone3.ne.azone4) then
436 tot_azone4_sh=tot_zone(azone4)
437 do irho1 = 1,nalength(azone4)
459 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_2emet4_n5.F33 INTEGER azone1,azone2,azone3,azone4
139 DO azone4 = azone3,atpart !rho
141 taskl_az12(taskl,2)=azone4
266 azone4=taskl_az12(ipip,2)
292 do rho = a2length(azone4)+1,a2length(azone4+1)
399 azone4=taskl_az12(ipip,2)
433 if(azone3.ne.azone4) then
436 tot_azone4_sh=tot_zone(azone4)
437 do irho1 = 1,nalength(azone4)
459 if(azone3.eq.azone4) then
[all …]
H A Dnew4ind_N5_osu.F33 INTEGER azone1,azone2,azone3,azone4 local
156 DO azone4=1,atpart
257 DO azone4 = azone3,atpart !rho
283 do rho = a2length(azone4)+1,a2length(azone4+1)
456 DO azone4=1,atpart
457 tot_azone4_sh=tot_zone(azone4)
462 do irho1 = 1,nalength(azone4)
481 1 nalength(azone4), !k
502 1 nalength(azone4), !k
1020 DO azone4 = azone3,atpart !rho
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop_N5.F37 INTEGER azone1,azone2,azone3,azone4
148 DO azone4 = azone3,atpart !rho
150 taskl_az12(taskl,2)=azone4
291 azone4=taskl_az12(ipip,2)
317 do rho = a2length(azone4)+1,a2length(azone4+1)
424 azone4=taskl_az12(ipip,2)
449 tot_azone4_sh=tot_zone(azone4)
503 1 nalength(azone4), !k
537 1 nalength(azone4), !k
587 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop_act.F37 INTEGER azone1,azone2,azone3,azone4
151 DO azone4 = azone3,atpart !rho
153 taskl_az12(taskl,2)=azone4
294 azone4=taskl_az12(ipip,2)
320 do rho = a2length(azone4)+1,a2length(azone4+1)
427 azone4=taskl_az12(ipip,2)
452 tot_azone4_sh=tot_zone(azone4)
506 1 nalength(azone4), !k
540 1 nalength(azone4), !k
590 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_zones_4a_disk_2s_new.F29 INTEGER azone1,azone2,azone3,azone4
231 DO azone4 = azone3,atpart !rho
258 do rho = a2length(azone4)+1,a2length(azone4+1)
392 DO azone4 = azone3,atpart !rho
425 if(azone3.ne.azone4) then
428 tot_azone4_sh=tot_zone(azone4)
429 do irho1 = 1,nalength(azone4)
451 if(azone3.eq.azone4) then
454 tot_azone4_sh=tot_zone(azone4)
887 DO azone4 = azone3,atpart !rho
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_act.F34 INTEGER azone1,azone2,azone3,azone4
244 DO azone4 = azone3,atpart !rho
265 do rho = a2length(azone4)+1,a2length(azone4+1)
405 DO azone4 = azone3,atpart !rho
431 tot_azone4_sh=tot_zone(azone4)
473 do irho1 = 1,nalength(azone4)
485 1 nalength(azone4), !k
507 do irho1 = 1,nalength(azone4)
519 1 nalength(azone4), !k
569 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_2emet3.F29 INTEGER azone1,azone2,azone3,azone4
220 DO azone4 = azone3,atpart !rho
247 do rho = a2length(azone4)+1,a2length(azone4+1)
389 DO azone4 = azone3,atpart !rho
424 if(azone3.ne.azone4) then
427 tot_azone4_sh=tot_zone(azone4)
428 do irho1 = 1,nalength(azone4)
450 if(azone3.eq.azone4) then
453 tot_azone4_sh=tot_zone(azone4)
454 do irho1 = 1,nalength(azone4)
[all …]
H A Dtce_mo2e_zones_4a_disk_ga.F31 INTEGER azone1,azone2,azone3,azone4
222 DO azone4 = azone3,atpart !rho
249 do rho = a2length(azone4)+1,a2length(azone4+1)
391 DO azone4 = azone3,atpart !rho
426 if(azone3.ne.azone4) then
429 tot_azone4_sh=tot_zone(azone4)
430 do irho1 = 1,nalength(azone4)
452 if(azone3.eq.azone4) then
455 tot_azone4_sh=tot_zone(azone4)
456 do irho1 = 1,nalength(azone4)
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_N5.F34 INTEGER azone1,azone2,azone3,azone4
230 DO azone4 = azone3,atpart !rho
251 do rho = a2length(azone4)+1,a2length(azone4+1)
383 DO azone4 = azone3,atpart !rho
409 tot_azone4_sh=tot_zone(azone4)
451 do irho1 = 1,nalength(azone4)
463 1 nalength(azone4), !k
485 do irho1 = 1,nalength(azone4)
497 1 nalength(azone4), !k
547 if(azone3.eq.azone4) then
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dtce_mo2e_zones_4a_disk_ga_chop.F35 INTEGER azone1,azone2,azone3,azone4
141 DO azone4 = azone3,atpart !rho
143 taskl_az12(taskl,2)=azone4
268 azone4=taskl_az12(ipip,2)
294 do rho = a2length(azone4)+1,a2length(azone4+1)
401 azone4=taskl_az12(ipip,2)
435 if(azone3.ne.azone4) then
461 if(azone3.eq.azone4) then
821 azone4=taskl_az12(i,2)
837 azone4=taskl_az12(i,2)
[all …]
H A Dtce_mo2e_2emet3_n5.F29 INTEGER azone1,azone2,azone3,azone4
220 DO azone4 = azone3,atpart !rho
224 1 nalength(azone3)*nalength(azone4)
247 do rho = a2length(azone4)+1,a2length(azone4+1)
389 DO azone4 = azone3,atpart !rho
424 if(azone3.ne.azone4) then
427 tot_azone4_sh=tot_zone(azone4)
428 do irho1 = 1,nalength(azone4)
450 if(azone3.eq.azone4) then
453 tot_azone4_sh=tot_zone(azone4)
[all …]
H A Dtce_mo2e_2emet4.F33 INTEGER azone1,azone2,azone3,azone4
139 DO azone4 = azone3,atpart !rho
141 taskl_az12(taskl,2)=azone4
266 azone4=taskl_az12(ipip,2)
292 do rho = a2length(azone4)+1,a2length(azone4+1)
399 azone4=taskl_az12(ipip,2)
433 if(azone3.ne.azone4) then
436 tot_azone4_sh=tot_zone(azone4)
437 do irho1 = 1,nalength(azone4)
459 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_2emet4_n5.F33 INTEGER azone1,azone2,azone3,azone4
139 DO azone4 = azone3,atpart !rho
141 taskl_az12(taskl,2)=azone4
266 azone4=taskl_az12(ipip,2)
292 do rho = a2length(azone4)+1,a2length(azone4+1)
399 azone4=taskl_az12(ipip,2)
433 if(azone3.ne.azone4) then
436 tot_azone4_sh=tot_zone(azone4)
437 do irho1 = 1,nalength(azone4)
459 if(azone3.eq.azone4) then
[all …]
H A Dnew4ind_N5_osu.F33 INTEGER azone1,azone2,azone3,azone4
156 DO azone4=1,atpart
257 DO azone4 = azone3,atpart !rho
283 do rho = a2length(azone4)+1,a2length(azone4+1)
456 DO azone4=1,atpart
457 tot_azone4_sh=tot_zone(azone4)
462 do irho1 = 1,nalength(azone4)
481 1 nalength(azone4), !k
502 1 nalength(azone4), !k
1020 DO azone4 = azone3,atpart !rho
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop_N5.F37 INTEGER azone1,azone2,azone3,azone4
148 DO azone4 = azone3,atpart !rho
150 taskl_az12(taskl,2)=azone4
291 azone4=taskl_az12(ipip,2)
317 do rho = a2length(azone4)+1,a2length(azone4+1)
424 azone4=taskl_az12(ipip,2)
449 tot_azone4_sh=tot_zone(azone4)
503 1 nalength(azone4), !k
537 1 nalength(azone4), !k
587 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop_act.F37 INTEGER azone1,azone2,azone3,azone4
151 DO azone4 = azone3,atpart !rho
153 taskl_az12(taskl,2)=azone4
294 azone4=taskl_az12(ipip,2)
320 do rho = a2length(azone4)+1,a2length(azone4+1)
427 azone4=taskl_az12(ipip,2)
452 tot_azone4_sh=tot_zone(azone4)
506 1 nalength(azone4), !k
540 1 nalength(azone4), !k
590 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_zones_4a_disk_2s_new.F29 INTEGER azone1,azone2,azone3,azone4
231 DO azone4 = azone3,atpart !rho
258 do rho = a2length(azone4)+1,a2length(azone4+1)
392 DO azone4 = azone3,atpart !rho
425 if(azone3.ne.azone4) then
428 tot_azone4_sh=tot_zone(azone4)
429 do irho1 = 1,nalength(azone4)
451 if(azone3.eq.azone4) then
454 tot_azone4_sh=tot_zone(azone4)
887 DO azone4 = azone3,atpart !rho
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_act.F34 INTEGER azone1,azone2,azone3,azone4
244 DO azone4 = azone3,atpart !rho
265 do rho = a2length(azone4)+1,a2length(azone4+1)
405 DO azone4 = azone3,atpart !rho
431 tot_azone4_sh=tot_zone(azone4)
473 do irho1 = 1,nalength(azone4)
485 1 nalength(azone4), !k
507 do irho1 = 1,nalength(azone4)
519 1 nalength(azone4), !k
569 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_2emet3.F29 INTEGER azone1,azone2,azone3,azone4
220 DO azone4 = azone3,atpart !rho
247 do rho = a2length(azone4)+1,a2length(azone4+1)
389 DO azone4 = azone3,atpart !rho
424 if(azone3.ne.azone4) then
427 tot_azone4_sh=tot_zone(azone4)
428 do irho1 = 1,nalength(azone4)
450 if(azone3.eq.azone4) then
453 tot_azone4_sh=tot_zone(azone4)
454 do irho1 = 1,nalength(azone4)
[all …]
H A Dtce_mo2e_zones_4a_disk_ga.F31 INTEGER azone1,azone2,azone3,azone4
222 DO azone4 = azone3,atpart !rho
249 do rho = a2length(azone4)+1,a2length(azone4+1)
391 DO azone4 = azone3,atpart !rho
426 if(azone3.ne.azone4) then
429 tot_azone4_sh=tot_zone(azone4)
430 do irho1 = 1,nalength(azone4)
452 if(azone3.eq.azone4) then
455 tot_azone4_sh=tot_zone(azone4)
456 do irho1 = 1,nalength(azone4)
[all …]
H A Dn4ind_offset.fh1 integer azone1,azone2,azone3,azone4
36 key_4af_off(azone1,azone2,azone3,azone4,atpart) =
37 = azone4 - 1 + atpart * (azone3 - 1 +
39 addr_4af(azone1,azone2,azone3,azone4,atpart) =
40 = azone4 +
H A Dtce_mo2e_zones_4a_disk_ga_N5.F34 INTEGER azone1,azone2,azone3,azone4
230 DO azone4 = azone3,atpart !rho
251 do rho = a2length(azone4)+1,a2length(azone4+1)
383 DO azone4 = azone3,atpart !rho
409 tot_azone4_sh=tot_zone(azone4)
451 do irho1 = 1,nalength(azone4)
463 1 nalength(azone4), !k
485 do irho1 = 1,nalength(azone4)
497 1 nalength(azone4), !k
547 if(azone3.eq.azone4) then
[all …]

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