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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
9 & (atpart) * (azone1 - 1 + atpart * (azone2 - 1)))
10 addr_agaa(azone1,azone2,azone3,g3b,noa,nva,atpart) =
12 & (atpart) * (azone1 - 1 + (azone2 * (azone2 - 1))/2))
22 addr_ggaa(azone1,azone2,g3b,g4b,noa,nva,atpart) =
26 * (azone1 - 1 + (azone2 * (azone2 - 1))/2)
27 key_ggga_off(azone2,g2b,g3b,g4b,noa,nva) =
30 addr_ggga(azone2,g2b,g3b,g4b,noa,nva) =
35 * (azone2 - 1 ))
39 addr_4af(azone1,azone2,azone3,azone4,atpart) =
[all …]
H A Dnew_ga4ind_N5.F163 DO azone2 = 1,atpart
196 DO azone2 = 1,atpart
313 do mu = a2length(azone2)+1,a2length(azone2+1)
454 DO azone2 = 1,atpart
455 DO azone1 = 1,azone2
672 DO azone2 = 1,atpart
673 DO azone1 = 1,azone2
848 DO azone2 = 1,atpart
993 5 nalength(azone2),
1108 DO azone2=1,atpart
[all …]
H A Dnew4ind_N5_osu.F33 INTEGER azone1,azone2,azone3,azone4
142 DO azone2 = 1,atpart
199 & azone2)
271 do mu = a2length(azone2)+1,a2length(azone2+1)
356 & size_ggaa,azone2)
750 5 nalength(azone2),
754 8 nalength(azone2))
909 azone2 = azone2_para
958 azone2 = azone2_para
1016 azone2 = azone2_pa
[all …]
H A Dtce_ao2e_cholesky_orb.F387 DO azone2 = azone1,atpart !mu
398 do mu = a2length(azone2)+1,a2length(azone2+1)
1173 if(azone2.ge.azone1) then
1212 if(azone2.ge.azone1) then
1231 1 nalength(azone2)
1255 & nalength(azone2),
1705 INTEGER azone1,azone2
1758 INTEGER azone1,azone2
1923 do azone2=azone1,atpart
1941 do azone2=azone1,atpart
[all …]
H A Dtce_mo2e_zones_4a_disk_4s_new_patch.F389 DO azone2 = azone1,atpart !mu
400 do mu = a2length(azone2)+1,a2length(azone2+1)
1175 if(azone2.ge.azone1) then
1214 if(azone2.ge.azone1) then
1233 1 nalength(azone2)
1257 & nalength(azone2),
1708 INTEGER azone1,azone2
1761 INTEGER azone1,azone2
1926 do azone2=azone1,atpart
1944 do azone2=azone1,atpart
[all …]
H A Dtce_mo2e_zones_4a_disk_4s_new_patch_m3.F401 DO azone2 = azone1,atpart !mu
430 DO azone2 = azone1,atpart !mu
463 DO azone2 = azone1,atpart !mu
669 do mu = a2length(azone2)+1,a2length(azone2+1)
857 DO azone1=1,azone2
858 DO azone2= 1,atpart
1156 DO azone2 = 1,atpart !mu
1157 DO azone1 = 1,azone2
1452 if(azone2.ge.azone1) then
1471 1 nalength(azone2)
[all …]
H A Dtce_mo2e_zones_4a_disk_2s_new.F29 INTEGER azone1,azone2,azone3,azone4
229 DO azone2 = azone1,atpart !mu
246 do mu = a2length(azone2)+1,a2length(azone2+1)
375 DO azone2 = azone1,atpart !mu
678 if(azone1.ne.azone2) then
707 if(azone1.eq.azone2) then
885 DO azone2 = azone1,atpart !mu
899 DO azone2 = azone1,atpart !mu
935 INTEGER azone1,azone2
940 DO azone2 = azone1,atpart !mu
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop_N5.F37 INTEGER azone1,azone2,azone3,azone4
286 DO azone2 = azone1,atpart !mu
305 do mu = a2length(azone2)+1,a2length(azone2+1)
403 DO azone2 = azone1,atpart !mu
482 & nalength(azone1),nalength(azone2),
783 tot_azone2_sh=tot_zone(azone2)
788 do imu1 = 1,nalength(azone2)
877 5 nalength(azone2),
881 8 nalength(azone2))
902 do imu1 = 1,nalength(azone2)
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_act.F34 INTEGER azone1,azone2,azone3,azone4
242 DO azone2 = azone1,atpart !mu
253 do mu = a2length(azone2)+1,a2length(azone2+1)
388 DO azone2 = azone1,atpart !mu
464 & nalength(azone1),nalength(azone2),
791 tot_azone2_sh=tot_zone(azone2)
796 do imu1 = 1,nalength(azone2)
885 5 nalength(azone2),
889 8 nalength(azone2))
910 do imu1 = 1,nalength(azone2)
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop_act.F37 INTEGER azone1,azone2,azone3,azone4
289 DO azone2 = azone1,atpart !mu
308 do mu = a2length(azone2)+1,a2length(azone2+1)
406 DO azone2 = azone1,atpart !mu
485 & nalength(azone1),nalength(azone2),
802 tot_azone2_sh=tot_zone(azone2)
807 do imu1 = 1,nalength(azone2)
896 5 nalength(azone2),
900 8 nalength(azone2))
921 do imu1 = 1,nalength(azone2)
[all …]
H A Dtce_mo2e_disk_2eorb.F28 INTEGER azone1,azone2,azone3,azone4
398 DO azone2 = azone1,atpart !mu
427 DO azone2 = azone1,atpart !mu
460 DO azone2 = azone1,atpart !mu
497 DO azone2 = azone1,atpart !mu
525 DO azone2 = azone1,atpart !mu
554 DO azone2 = azone1,atpart !mu
666 do mu = a2length(azone2)+1,a2length(azone2+1)
1427 if(azone2.ge.azone1) then
1446 1 nalength(azone2)
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop.F35 INTEGER azone1,azone2,azone3,azone4
263 DO azone2 = azone1,atpart !mu
282 do mu = a2length(azone2)+1,a2length(azone2+1)
380 DO azone2 = azone1,atpart !mu
624 if(azone1.ne.azone2) then
627 tot_azone2_sh=tot_zone(azone2)
653 if(azone1.eq.azone2) then
656 tot_azone2_sh=tot_zone(azone2)
816 DO azone2 = azone1,atpart !mu
832 DO azone2 = azone1,atpart !mu
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dnew_ga4ind_N5.F163 DO azone2 = 1,atpart
196 DO azone2 = 1,atpart
313 do mu = a2length(azone2)+1,a2length(azone2+1)
454 DO azone2 = 1,atpart
455 DO azone1 = 1,azone2
672 DO azone2 = 1,atpart
673 DO azone1 = 1,azone2
848 DO azone2 = 1,atpart
993 5 nalength(azone2),
1108 DO azone2=1,atpart
[all …]
H A Dnew4ind_N5_osu.F33 INTEGER azone1,azone2,azone3,azone4 local
142 DO azone2 = 1,atpart
199 & azone2)
271 do mu = a2length(azone2)+1,a2length(azone2+1)
356 & size_ggaa,azone2)
750 5 nalength(azone2),
754 8 nalength(azone2))
909 azone2 = azone2_para
958 azone2 = azone2_para
1016 azone2 = azone2_pa
[all …]
H A Dtce_ao2e_cholesky_orb.F387 DO azone2 = azone1,atpart !mu
398 do mu = a2length(azone2)+1,a2length(azone2+1)
1173 if(azone2.ge.azone1) then
1212 if(azone2.ge.azone1) then
1231 1 nalength(azone2)
1255 & nalength(azone2),
1705 INTEGER azone1,azone2 local
1758 INTEGER azone1,azone2 local
1923 do azone2=azone1,atpart
1941 do azone2=azone1,atpart
[all …]
H A Dtce_mo2e_zones_4a_disk_4s_new_patch.F389 DO azone2 = azone1,atpart !mu
400 do mu = a2length(azone2)+1,a2length(azone2+1)
1175 if(azone2.ge.azone1) then
1214 if(azone2.ge.azone1) then
1233 1 nalength(azone2)
1257 & nalength(azone2),
1708 INTEGER azone1,azone2
1761 INTEGER azone1,azone2
1926 do azone2=azone1,atpart
1944 do azone2=azone1,atpart
[all …]
H A Dtce_mo2e_zones_4a_disk_4s_new_patch_m3.F401 DO azone2 = azone1,atpart !mu
430 DO azone2 = azone1,atpart !mu
463 DO azone2 = azone1,atpart !mu
669 do mu = a2length(azone2)+1,a2length(azone2+1)
857 DO azone1=1,azone2
858 DO azone2= 1,atpart
1156 DO azone2 = 1,atpart !mu
1157 DO azone1 = 1,azone2
1452 if(azone2.ge.azone1) then
1471 1 nalength(azone2)
[all …]
H A Dtce_mo2e_zones_4a_disk_2s_new.F29 INTEGER azone1,azone2,azone3,azone4
229 DO azone2 = azone1,atpart !mu
246 do mu = a2length(azone2)+1,a2length(azone2+1)
375 DO azone2 = azone1,atpart !mu
678 if(azone1.ne.azone2) then
707 if(azone1.eq.azone2) then
885 DO azone2 = azone1,atpart !mu
899 DO azone2 = azone1,atpart !mu
935 INTEGER azone1,azone2
940 DO azone2 = azone1,atpart !mu
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_act.F34 INTEGER azone1,azone2,azone3,azone4
242 DO azone2 = azone1,atpart !mu
253 do mu = a2length(azone2)+1,a2length(azone2+1)
388 DO azone2 = azone1,atpart !mu
464 & nalength(azone1),nalength(azone2),
791 tot_azone2_sh=tot_zone(azone2)
796 do imu1 = 1,nalength(azone2)
885 5 nalength(azone2),
889 8 nalength(azone2))
910 do imu1 = 1,nalength(azone2)
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop_N5.F37 INTEGER azone1,azone2,azone3,azone4
286 DO azone2 = azone1,atpart !mu
305 do mu = a2length(azone2)+1,a2length(azone2+1)
403 DO azone2 = azone1,atpart !mu
482 & nalength(azone1),nalength(azone2),
783 tot_azone2_sh=tot_zone(azone2)
788 do imu1 = 1,nalength(azone2)
877 5 nalength(azone2),
881 8 nalength(azone2))
902 do imu1 = 1,nalength(azone2)
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop_act.F37 INTEGER azone1,azone2,azone3,azone4
289 DO azone2 = azone1,atpart !mu
308 do mu = a2length(azone2)+1,a2length(azone2+1)
406 DO azone2 = azone1,atpart !mu
485 & nalength(azone1),nalength(azone2),
802 tot_azone2_sh=tot_zone(azone2)
807 do imu1 = 1,nalength(azone2)
896 5 nalength(azone2),
900 8 nalength(azone2))
921 do imu1 = 1,nalength(azone2)
[all …]
H A Dtce_mo2e_disk_2eorb.F28 INTEGER azone1,azone2,azone3,azone4
398 DO azone2 = azone1,atpart !mu
427 DO azone2 = azone1,atpart !mu
460 DO azone2 = azone1,atpart !mu
497 DO azone2 = azone1,atpart !mu
525 DO azone2 = azone1,atpart !mu
554 DO azone2 = azone1,atpart !mu
666 do mu = a2length(azone2)+1,a2length(azone2+1)
1427 if(azone2.ge.azone1) then
1446 1 nalength(azone2)
[all …]
H A Dtce_mo2e_zones_4a_disk_ga_chop.F35 INTEGER azone1,azone2,azone3,azone4
263 DO azone2 = azone1,atpart !mu
282 do mu = a2length(azone2)+1,a2length(azone2+1)
380 DO azone2 = azone1,atpart !mu
624 if(azone1.ne.azone2) then
627 tot_azone2_sh=tot_zone(azone2)
653 if(azone1.eq.azone2) then
656 tot_azone2_sh=tot_zone(azone2)
816 DO azone2 = azone1,atpart !mu
832 DO azone2 = azone1,atpart !mu
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/mrcc/
H A Dnew_ga4ind_N5uhf_mrcc_lm2.F36 INTEGER azone1,azone2,azone3,azone4
195 DO azone2 = azone1,atpart !mu
206 do mu = a2length(azone2)+1,a2length(azone2+1)
351 DO azone2 = 1,atpart
352 DO azone1 = 1,azone2
519 tot_azone2_sh=tot_zone(azone2)
549 1 nalength(azone2),
612 & nalength(azone2),n_spinorb,
737 if(azone1.ne.azone2) then
758 1 nalength(azone2),
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/mrcc/
H A Dnew_ga4ind_N5uhf_mrcc_lm2.F36 INTEGER azone1,azone2,azone3,azone4
195 DO azone2 = azone1,atpart !mu
206 do mu = a2length(azone2)+1,a2length(azone2+1)
351 DO azone2 = 1,atpart
352 DO azone1 = 1,azone2
519 tot_azone2_sh=tot_zone(azone2)
549 1 nalength(azone2),
612 & nalength(azone2),n_spinorb,
737 if(azone1.ne.azone2) then
758 1 nalength(azone2),
[all …]

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