/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
H A D | n4ind_offset.fh | 1 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 …]
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H A D | new4ind_N5_osu.F | 33 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 …]
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H A D | tce_mo2e_zones_4a_disk_ga_chop.F | 35 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 …]
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H A D | new_ga4ind_N5.F | 167 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 …]
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H A D | tce_mo2e_zones_4a_disk_2s_new.F | 29 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 …]
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H A D | tce_ao2e_cholesky_orb.F | 28 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 …]
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H A D | tce_mo2e_zones_4a_disk_4s_new_patch.F | 28 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 …]
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H A D | tce_mo2e_2emet4.F | 33 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 …]
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H A D | tce_mo2e_2emet4_n5.F | 33 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 …]
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H A D | tce_mo2e_2emet3.F | 29 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 …]
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H A D | tce_mo2e_2emet3_n5.F | 29 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 …]
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H A D | tce_mo2e_zones_4a_disk_ga.F | 31 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
H A D | new4ind_N5_osu.F | 33 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 …]
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H A D | tce_mo2e_zones_4a_disk_ga_chop.F | 35 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 …]
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H A D | new_ga4ind_N5.F | 35 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 …]
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H A D | tce_mo2e_zones_4a_disk_2s_new.F | 29 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 …]
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H A D | tce_ao2e_cholesky_orb.F | 28 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 …]
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H A D | tce_mo2e_zones_4a_disk_4s_new_patch.F | 28 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 …]
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H A D | tce_mo2e_2emet4.F | 33 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 …]
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H A D | tce_mo2e_2emet4_n5.F | 33 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 …]
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H A D | tce_mo2e_2emet3_n5.F | 29 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 …]
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H A D | tce_mo2e_2emet3.F | 29 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 …]
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H A D | tce_mo2e_zones_4a_disk_ga.F | 31 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 …]
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H A D | tce_mo2e_zones_4a_disk_ga_chop_N5.F | 37 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 …]
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H A D | tce_mo2e_zones_4a_disk_ga_chop_act.F | 37 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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