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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dn4ind_offset.fh1 integer azone1,azone2,azone3,azone4
7 key_agaa_off(azone1,azone2,azone3,g3b,noa,nva,atpart) =
8 = g3b - 1 + (noa+nva) * (azone3 - 1 +
10 addr_agaa(azone1,azone2,azone3,g3b,noa,nva,atpart) =
11 = g3b + (noa+nva) * (azone3 - 1 +
13 cforstep2 key_agaa_off(azone1,azone2,azone3,g3b,noa,nva,atpart) =
14 c = azone3 - 1 + (atpart) * (azone1 - 1 +
36 key_4af_off(azone1,azone2,azone3,azone4,atpart) =
37 = azone4 - 1 + atpart * (azone3 - 1 +
39 addr_4af(azone1,azone2,azone3,azone4,atpart) =
[all …]
H A Dnew4ind_N5_osu.F33 INTEGER azone1,azone2,azone3,azone4
138 DO azone3 =1,atpart
152 DO azone3 = 1,atpart
256 DO azone3 = 1,atpart !sigma
257 DO azone4 = azone3,atpart !rho
289 do sigma = a2length(azone3)+1,a2length(azone3+1)
452 DO azone3 = 1,atpart
566 DO azone3=1,atpart
588 1 nalength(azone3), !k
913 DO azone3 = 1,atpart
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop.F35 INTEGER azone1,azone2,azone3,azone4
141 DO azone4 = azone3,atpart !rho
142 taskl_az12(taskl,1)=azone3
267 azone3=taskl_az12(ipip,1)
300 do sigma = a2length(azone3)+1,a2length(azone3+1)
400 azone3=taskl_az12(ipip,1)
435 if(azone3.ne.azone4) then
461 if(azone3.eq.azone4) then
820 azone3=taskl_az12(i,1)
836 azone3=taskl_az12(i,1)
[all …]
H A Dnew_ga4ind_N5.F167 DO azone3 = 1,atpart
291 DO azone3 = 1,atpart !sigma
292 DO azone4 = azone3,atpart !rho
332 do sigma = a2length(azone3)+1,a2length(azone3+1)
456 DO azone3 = 1,atpart
698 DO azone3=1,atpart
1237 DO azone3 = 1,atpart
1251 DO azone3 = 1,atpart
1789 A azone1,azone3,azone4)
1795 integer azone1,azone3,azone4
[all …]
H A Dtce_mo2e_zones_4a_disk_2s_new.F29 INTEGER azone1,azone2,azone3,azone4
230 DO azone3 = 1,atpart !sigma
231 DO azone4 = azone3,atpart !rho
264 do sigma = a2length(azone3)+1,a2length(azone3+1)
392 DO azone4 = azone3,atpart !rho
425 if(azone3.ne.azone4) then
427 tot_azone3_sh=tot_zone(azone3)
451 if(azone3.eq.azone4) then
453 tot_azone3_sh=tot_zone(azone3)
887 DO azone4 = azone3,atpart !rho
[all …]
H A Dtce_ao2e_cholesky_orb.F28 INTEGER azone1,azone2,azone3,azone4
389 DO azone4 = azone3,atpart !rho
416 do sigma = a2length(azone3)+1,a2length(azone3+1)
658 if(azone3.le.azone4) then
690 if(azone4.lt.azone3) then
1805 do azone4=azone3,atpart
1821 a4_ini=azone3
1823 do azone4=azone3,atpart
1864 do azone3=1,atpart
1882 do azone3=1,atpart
[all …]
H A Dtce_mo2e_zones_4a_disk_4s_new_patch.F28 INTEGER azone1,azone2,azone3,azone4
391 DO azone4 = azone3,atpart !rho
418 do sigma = a2length(azone3)+1,a2length(azone3+1)
660 if(azone3.le.azone4) then
692 if(azone4.lt.azone3) then
1808 do azone4=azone3,atpart
1824 a4_ini=azone3
1826 do azone4=azone3,atpart
1867 do azone3=1,atpart
1885 do azone3=1,atpart
[all …]
H A Dtce_mo2e_2emet4.F33 INTEGER azone1,azone2,azone3,azone4
138 DO azone3 = 1,atpart !sigma
139 DO azone4 = azone3,atpart !rho
140 taskl_az12(taskl,1)=azone3
265 azone3=taskl_az12(ipip,1)
298 do sigma = a2length(azone3)+1,a2length(azone3+1)
398 azone3=taskl_az12(ipip,1)
433 if(azone3.ne.azone4) then
435 tot_azone3_sh=tot_zone(azone3)
459 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_2emet4_n5.F33 INTEGER azone1,azone2,azone3,azone4
138 DO azone3 = 1,atpart !sigma
139 DO azone4 = azone3,atpart !rho
140 taskl_az12(taskl,1)=azone3
265 azone3=taskl_az12(ipip,1)
298 do sigma = a2length(azone3)+1,a2length(azone3+1)
398 azone3=taskl_az12(ipip,1)
433 if(azone3.ne.azone4) then
435 tot_azone3_sh=tot_zone(azone3)
459 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_2emet3.F29 INTEGER azone1,azone2,azone3,azone4
219 DO azone3 = 1,atpart !sigma
220 DO azone4 = azone3,atpart !rho
253 do sigma = a2length(azone3)+1,a2length(azone3+1)
388 DO azone3 = 1,atpart !sigma
389 DO azone4 = azone3,atpart !rho
424 if(azone3.ne.azone4) then
426 tot_azone3_sh=tot_zone(azone3)
429 do isigma1 = 1,nalength(azone3)
450 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_2emet3_n5.F29 INTEGER azone1,azone2,azone3,azone4
219 DO azone3 = 1,atpart !sigma
220 DO azone4 = azone3,atpart !rho
253 do sigma = a2length(azone3)+1,a2length(azone3+1)
388 DO azone3 = 1,atpart !sigma
389 DO azone4 = azone3,atpart !rho
424 if(azone3.ne.azone4) then
426 tot_azone3_sh=tot_zone(azone3)
429 do isigma1 = 1,nalength(azone3)
450 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_zones_4a_disk_ga.F31 INTEGER azone1,azone2,azone3,azone4
221 DO azone3 = 1,atpart !sigma
222 DO azone4 = azone3,atpart !rho
255 do sigma = a2length(azone3)+1,a2length(azone3+1)
390 DO azone3 = 1,atpart !sigma
391 DO azone4 = azone3,atpart !rho
426 if(azone3.ne.azone4) then
428 tot_azone3_sh=tot_zone(azone3)
431 do isigma1 = 1,nalength(azone3)
452 if(azone3.eq.azone4) then
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dnew4ind_N5_osu.F33 INTEGER azone1,azone2,azone3,azone4 local
138 DO azone3 =1,atpart
152 DO azone3 = 1,atpart
256 DO azone3 = 1,atpart !sigma
257 DO azone4 = azone3,atpart !rho
289 do sigma = a2length(azone3)+1,a2length(azone3+1)
452 DO azone3 = 1,atpart
566 DO azone3=1,atpart
588 1 nalength(azone3), !k
913 DO azone3 = 1,atpart
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop.F35 INTEGER azone1,azone2,azone3,azone4
141 DO azone4 = azone3,atpart !rho
142 taskl_az12(taskl,1)=azone3
267 azone3=taskl_az12(ipip,1)
300 do sigma = a2length(azone3)+1,a2length(azone3+1)
400 azone3=taskl_az12(ipip,1)
435 if(azone3.ne.azone4) then
461 if(azone3.eq.azone4) then
820 azone3=taskl_az12(i,1)
836 azone3=taskl_az12(i,1)
[all …]
H A Dnew_ga4ind_N5.F35 INTEGER azone1,azone2,azone3,azone4 local
167 DO azone3 = 1,atpart
292 DO azone4 = azone3,atpart !rho
332 do sigma = a2length(azone3)+1,a2length(azone3+1)
456 DO azone3 = 1,atpart
698 DO azone3=1,atpart
1237 DO azone3 = 1,atpart
1251 DO azone3 = 1,atpart
1790 A azone1,azone3,azone4) argument
1796 integer azone1,azone3,azone4 local
[all …]
H A Dtce_mo2e_zones_4a_disk_2s_new.F29 INTEGER azone1,azone2,azone3,azone4
230 DO azone3 = 1,atpart !sigma
231 DO azone4 = azone3,atpart !rho
264 do sigma = a2length(azone3)+1,a2length(azone3+1)
392 DO azone4 = azone3,atpart !rho
425 if(azone3.ne.azone4) then
427 tot_azone3_sh=tot_zone(azone3)
451 if(azone3.eq.azone4) then
453 tot_azone3_sh=tot_zone(azone3)
887 DO azone4 = azone3,atpart !rho
[all …]
H A Dtce_ao2e_cholesky_orb.F28 INTEGER azone1,azone2,azone3,azone4 local
389 DO azone4 = azone3,atpart !rho
416 do sigma = a2length(azone3)+1,a2length(azone3+1)
658 if(azone3.le.azone4) then
690 if(azone4.lt.azone3) then
1805 do azone4=azone3,atpart
1821 a4_ini=azone3
1823 do azone4=azone3,atpart
1864 do azone3=1,atpart
1882 do azone3=1,atpart
[all …]
H A Dtce_mo2e_zones_4a_disk_4s_new_patch.F28 INTEGER azone1,azone2,azone3,azone4
391 DO azone4 = azone3,atpart !rho
418 do sigma = a2length(azone3)+1,a2length(azone3+1)
660 if(azone3.le.azone4) then
692 if(azone4.lt.azone3) then
1808 do azone4=azone3,atpart
1824 a4_ini=azone3
1826 do azone4=azone3,atpart
1867 do azone3=1,atpart
1885 do azone3=1,atpart
[all …]
H A Dtce_mo2e_2emet4.F33 INTEGER azone1,azone2,azone3,azone4
138 DO azone3 = 1,atpart !sigma
139 DO azone4 = azone3,atpart !rho
140 taskl_az12(taskl,1)=azone3
265 azone3=taskl_az12(ipip,1)
298 do sigma = a2length(azone3)+1,a2length(azone3+1)
398 azone3=taskl_az12(ipip,1)
433 if(azone3.ne.azone4) then
435 tot_azone3_sh=tot_zone(azone3)
459 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_2emet4_n5.F33 INTEGER azone1,azone2,azone3,azone4
138 DO azone3 = 1,atpart !sigma
139 DO azone4 = azone3,atpart !rho
140 taskl_az12(taskl,1)=azone3
265 azone3=taskl_az12(ipip,1)
298 do sigma = a2length(azone3)+1,a2length(azone3+1)
398 azone3=taskl_az12(ipip,1)
433 if(azone3.ne.azone4) then
435 tot_azone3_sh=tot_zone(azone3)
459 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_2emet3_n5.F29 INTEGER azone1,azone2,azone3,azone4
219 DO azone3 = 1,atpart !sigma
220 DO azone4 = azone3,atpart !rho
253 do sigma = a2length(azone3)+1,a2length(azone3+1)
388 DO azone3 = 1,atpart !sigma
389 DO azone4 = azone3,atpart !rho
424 if(azone3.ne.azone4) then
426 tot_azone3_sh=tot_zone(azone3)
429 do isigma1 = 1,nalength(azone3)
450 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_2emet3.F29 INTEGER azone1,azone2,azone3,azone4
219 DO azone3 = 1,atpart !sigma
220 DO azone4 = azone3,atpart !rho
253 do sigma = a2length(azone3)+1,a2length(azone3+1)
388 DO azone3 = 1,atpart !sigma
389 DO azone4 = azone3,atpart !rho
424 if(azone3.ne.azone4) then
426 tot_azone3_sh=tot_zone(azone3)
429 do isigma1 = 1,nalength(azone3)
450 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_zones_4a_disk_ga.F31 INTEGER azone1,azone2,azone3,azone4
221 DO azone3 = 1,atpart !sigma
222 DO azone4 = azone3,atpart !rho
255 do sigma = a2length(azone3)+1,a2length(azone3+1)
390 DO azone3 = 1,atpart !sigma
391 DO azone4 = azone3,atpart !rho
426 if(azone3.ne.azone4) then
428 tot_azone3_sh=tot_zone(azone3)
431 do isigma1 = 1,nalength(azone3)
452 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop_N5.F37 INTEGER azone1,azone2,azone3,azone4
147 DO azone3 = 1,atpart !sigma
148 DO azone4 = azone3,atpart !rho
149 taskl_az12(taskl,1)=azone3
290 azone3=taskl_az12(ipip,1)
323 do sigma = a2length(azone3)+1,a2length(azone3+1)
423 azone3=taskl_az12(ipip,1)
467 1 nalength(azone3), !k
576 1 nalength(azone3), !k
587 if(azone3.eq.azone4) then
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop_act.F37 INTEGER azone1,azone2,azone3,azone4
150 DO azone3 = 1,atpart !sigma
151 DO azone4 = azone3,atpart !rho
152 taskl_az12(taskl,1)=azone3
293 azone3=taskl_az12(ipip,1)
326 do sigma = a2length(azone3)+1,a2length(azone3+1)
426 azone3=taskl_az12(ipip,1)
470 1 nalength(azone3), !k
579 1 nalength(azone3), !k
590 if(azone3.eq.azone4) then
[all …]

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