/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
H A D | n4ind_offset.fh | 1 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 D | new_ga4ind_N5.F | 163 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 D | new4ind_N5_osu.F | 33 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 D | tce_ao2e_cholesky_orb.F | 387 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 D | tce_mo2e_zones_4a_disk_4s_new_patch.F | 389 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 D | tce_mo2e_zones_4a_disk_4s_new_patch_m3.F | 401 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 D | tce_mo2e_zones_4a_disk_2s_new.F | 29 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 D | tce_mo2e_zones_4a_disk_ga_chop_N5.F | 37 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 D | tce_mo2e_zones_4a_disk_ga_act.F | 34 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 D | tce_mo2e_zones_4a_disk_ga_chop_act.F | 37 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 D | tce_mo2e_disk_2eorb.F | 28 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 D | tce_mo2e_zones_4a_disk_ga_chop.F | 35 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 D | new_ga4ind_N5.F | 163 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 D | new4ind_N5_osu.F | 33 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 D | tce_ao2e_cholesky_orb.F | 387 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 D | tce_mo2e_zones_4a_disk_4s_new_patch.F | 389 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 D | tce_mo2e_zones_4a_disk_4s_new_patch_m3.F | 401 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 D | tce_mo2e_zones_4a_disk_2s_new.F | 29 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 D | tce_mo2e_zones_4a_disk_ga_act.F | 34 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 D | tce_mo2e_zones_4a_disk_ga_chop_N5.F | 37 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 D | tce_mo2e_zones_4a_disk_ga_chop_act.F | 37 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 D | tce_mo2e_disk_2eorb.F | 28 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 D | tce_mo2e_zones_4a_disk_ga_chop.F | 35 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 D | new_ga4ind_N5uhf_mrcc_lm2.F | 36 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 D | new_ga4ind_N5uhf_mrcc_lm2.F | 36 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 …]
|