/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
H A D | tce_mo2e_offset_intorb.F | 27 INTEGER g2b 38 DO g2b = g1b,noa+nva !k 45 ICOL=INDEX_PAIR(g2b,g1b) 78 DO g2b = g1b,noa+nva !k 170 INTEGER g2b 253 INTEGER g2b 360 INTEGER g2b 415 & (g2b.gt.noa).and.(.not.is_active_4_o(g3b,g4b,g1b,g2b)))) THEN 477 INTEGER g2b 491 & (g2b.gt.noa).and.(.not.is_active_4_o(g3b,g4b,g1b,g2b)))) THEN [all …]
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H A D | tce_mod1.F | 24 integer g1b,g2b ! Block indexes local 37 do g2b = 1,noa+nob+nva+nvb 40 1 +int_mb(k_spin+g2b-1).ne.4)) then 53 do g2b = 1,noa+nob+nva+nvb 61 range_g2 = int_mb(k_range+g2b-1) 139 do g2b = 1,noa+nob+nva+nvb 155 do g2b = 1,noa+nob+nva+nvb 242 do g2b = 1,noa+nob+nva+nvb 258 do g2b = 1,noa+nob+nva+nvb 357 do g2b = 1,noa+nob+nva+nvb [all …]
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H A D | tce_mo1e.F | 25 integer g1b,g2b ! Block indexes 70 do g2b = 1,noa+nob+nva+nvb 75 1 +int_mb(k_spin+g2b-1).ne.4)) then 80 range_g2 = int_mb(k_range+g2b-1) 176 integer g1b,g2b ! Block indexes 188 do g2b = 1,noa+nob+nva+nvb 191 1 +int_mb(k_spin+g2b-1).ne.4)) then 195 1 * int_mb(k_range+g2b-1) 209 do g2b = 1,noa+nob+nva+nvb 213 1 +int_mb(k_spin+g2b-1).ne.4)) then [all …]
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H A D | tce_mo2e_offset_intorb_hybrid.F | 22 INTEGER g2b 30 DO g2b = g1b,noa+nva !k 33 1 (g1b.gt.noa).and.(g2b.gt.noa)) then 36 &int_mb(k_spin_alpha+g1b-1)+int_mb(k_spin_alpha+g2b-1)) THEN 38 & ieor(int_mb(k_sym_alpha+g1b-1),int_mb(k_sym_alpha+g2b-1)))) 41 ICOL=INDEX_PAIR(g2b,g1b) 63 DO g2b = g1b,noa+nva !k 66 1 (g1b.gt.noa).and.(g2b.gt.noa)) then 69 &int_mb(k_spin_alpha+g1b-1)+int_mb(k_spin_alpha+g2b-1)) THEN 74 ICOL=INDEX_PAIR(g2b,g1b) [all …]
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H A D | tce_mo2e_offset.F | 21 INTEGER g2b 26 DO g2b = g1b,noab+nvab 28 &1b-1)+int_mb(k_spin+g2b-1)) THEN 30 &k_sym+g1b-1),int_mb(k_sym+g2b-1)))) .eq. irrep_v) THEN 32 &)+int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1).ne.8)) THEN 49 DO g2b = g1b,noab+nvab 51 &1b-1)+int_mb(k_spin+g2b-1)) THEN 53 &k_sym+g1b-1),int_mb(k_sym+g2b-1)))) .eq. irrep_v) THEN 55 &)+int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1).ne.8)) THEN 57 int_mb(k_a_offset+addr) = g2b - 1 + (noab+nvab) * (g1b - 1 + [all …]
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H A D | get_block_ind_sf.F | 27 integer g1b,g2b,g3b,g4b 70 DO g2b = g1b,noab+nvab 85 inx2=g2b 90 k1 = int_mb(k_b2am+g2b-1) 114 i1 = int_mb(k_b2am+g2b-1) 158 g2b = 0 180 g2b=inx2 183 & (g2b.ne.inx2)) then 717 integer g1b,g2b,g3b,g4b 818 g2b = 0 [all …]
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H A D | tce_mod1_new.F | 32 integer g1b,g2b ! Block indexes 97 do g2b = 1,noa+nob+nva+nvb 98 if (int_mb(k_spin+g1b-1) .eq. int_mb(k_spin+g2b-1)) then 100 1 +int_mb(k_spin+g2b-1).ne.4)) then 101 if (ieor(int_mb(k_sym+g1b-1),int_mb(k_sym+g2b-1)) 104 1 * int_mb(k_range+g2b-1) 113 do g2b = 1,noa+nob+nva+nvb 117 1 +int_mb(k_spin+g2b-1).ne.4)) then 118 if (ieor(int_mb(k_sym+g1b-1),int_mb(k_sym+g2b-1)) 121 range_g2 = int_mb(k_range+g2b-1) [all …]
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H A D | threadsafe_ga_wrappers.F | 156 integer g2b,g1b,g4b,g3b 160 qy2=g2b 194 integer g1b,g2b,g3b,g4b local 216 DO g2b = g1b,noab+nvab 231 inx2=g2b 299 g2b = 0 313 g2b=inx2 315 & (g2b.ne.inx2)) then 587 integer g1b,g2b,g3b,g4b 665 g2b = 0 [all …]
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H A D | ma_pack.F | 10 integer g1b,g2b,ioff,joff 15 do g2b = g1b,noa+nob+nva+nvb 17 ioff = int_mb(k_offset+g2b-1) 18 if (int_mb(k_spin+g1b-1).eq.int_mb(k_spin+g2b-1)) then 20 do i = 1,int_mb(k_range+g2b-1) 27 do i = 1,int_mb(k_range+g2b-1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
H A D | tce_mo2e_offset_intorb.F | 27 INTEGER g2b 38 DO g2b = g1b,noa+nva !k 45 ICOL=INDEX_PAIR(g2b,g1b) 78 DO g2b = g1b,noa+nva !k 170 INTEGER g2b 253 INTEGER g2b 360 INTEGER g2b 415 & (g2b.gt.noa).and.(.not.is_active_4_o(g3b,g4b,g1b,g2b)))) THEN 477 INTEGER g2b 491 & (g2b.gt.noa).and.(.not.is_active_4_o(g3b,g4b,g1b,g2b)))) THEN [all …]
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H A D | tce_mod1.F | 24 integer g1b,g2b ! Block indexes local 37 do g2b = 1,noa+nob+nva+nvb 40 1 +int_mb(k_spin+g2b-1).ne.4)) then 53 do g2b = 1,noa+nob+nva+nvb 61 range_g2 = int_mb(k_range+g2b-1) 139 do g2b = 1,noa+nob+nva+nvb 155 do g2b = 1,noa+nob+nva+nvb 242 do g2b = 1,noa+nob+nva+nvb 258 do g2b = 1,noa+nob+nva+nvb 357 do g2b = 1,noa+nob+nva+nvb [all …]
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H A D | tce_mo1e.F | 25 integer g1b,g2b ! Block indexes 70 do g2b = 1,noa+nob+nva+nvb 75 1 +int_mb(k_spin+g2b-1).ne.4)) then 80 range_g2 = int_mb(k_range+g2b-1) 176 integer g1b,g2b ! Block indexes 188 do g2b = 1,noa+nob+nva+nvb 191 1 +int_mb(k_spin+g2b-1).ne.4)) then 195 1 * int_mb(k_range+g2b-1) 209 do g2b = 1,noa+nob+nva+nvb 213 1 +int_mb(k_spin+g2b-1).ne.4)) then [all …]
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H A D | tce_mo2e_offset_intorb_hybrid.F | 22 INTEGER g2b 30 DO g2b = g1b,noa+nva !k 33 1 (g1b.gt.noa).and.(g2b.gt.noa)) then 36 &int_mb(k_spin_alpha+g1b-1)+int_mb(k_spin_alpha+g2b-1)) THEN 38 & ieor(int_mb(k_sym_alpha+g1b-1),int_mb(k_sym_alpha+g2b-1)))) 41 ICOL=INDEX_PAIR(g2b,g1b) 63 DO g2b = g1b,noa+nva !k 66 1 (g1b.gt.noa).and.(g2b.gt.noa)) then 69 &int_mb(k_spin_alpha+g1b-1)+int_mb(k_spin_alpha+g2b-1)) THEN 74 ICOL=INDEX_PAIR(g2b,g1b) [all …]
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H A D | tce_mo2e_offset.F | 21 INTEGER g2b 26 DO g2b = g1b,noab+nvab 28 &1b-1)+int_mb(k_spin+g2b-1)) THEN 30 &k_sym+g1b-1),int_mb(k_sym+g2b-1)))) .eq. irrep_v) THEN 32 &)+int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1).ne.8)) THEN 49 DO g2b = g1b,noab+nvab 51 &1b-1)+int_mb(k_spin+g2b-1)) THEN 53 &k_sym+g1b-1),int_mb(k_sym+g2b-1)))) .eq. irrep_v) THEN 55 &)+int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1).ne.8)) THEN 57 int_mb(k_a_offset+addr) = g2b - 1 + (noab+nvab) * (g1b - 1 + [all …]
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H A D | get_block_ind_sf.F | 27 integer g1b,g2b,g3b,g4b 70 DO g2b = g1b,noab+nvab 85 inx2=g2b 90 k1 = int_mb(k_b2am+g2b-1) 114 i1 = int_mb(k_b2am+g2b-1) 158 g2b = 0 180 g2b=inx2 183 & (g2b.ne.inx2)) then 717 integer g1b,g2b,g3b,g4b 818 g2b = 0 [all …]
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H A D | tce_mod1_new.F | 32 integer g1b,g2b ! Block indexes 97 do g2b = 1,noa+nob+nva+nvb 98 if (int_mb(k_spin+g1b-1) .eq. int_mb(k_spin+g2b-1)) then 100 1 +int_mb(k_spin+g2b-1).ne.4)) then 101 if (ieor(int_mb(k_sym+g1b-1),int_mb(k_sym+g2b-1)) 104 1 * int_mb(k_range+g2b-1) 113 do g2b = 1,noa+nob+nva+nvb 117 1 +int_mb(k_spin+g2b-1).ne.4)) then 118 if (ieor(int_mb(k_sym+g1b-1),int_mb(k_sym+g2b-1)) 121 range_g2 = int_mb(k_range+g2b-1) [all …]
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H A D | threadsafe_ga_wrappers.F | 156 integer g2b,g1b,g4b,g3b 160 qy2=g2b 194 integer g1b,g2b,g3b,g4b local 216 DO g2b = g1b,noab+nvab 231 inx2=g2b 299 g2b = 0 313 g2b=inx2 315 & (g2b.ne.inx2)) then 587 integer g1b,g2b,g3b,g4b 665 g2b = 0 [all …]
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H A D | ma_pack.F | 10 integer g1b,g2b,ioff,joff 15 do g2b = g1b,noa+nob+nva+nvb 17 ioff = int_mb(k_offset+g2b-1) 18 if (int_mb(k_spin+g1b-1).eq.int_mb(k_spin+g2b-1)) then 20 do i = 1,int_mb(k_range+g2b-1) 27 do i = 1,int_mb(k_range+g2b-1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsd_act/ |
H A D | activity.F | 14 LOGICAL FUNCTION IS_ACTIVE_2(g1b,g2b) 23 INTEGER g2b local 29 LOGICAL FUNCTION IS_ACTIVE_3(g1b,g2b,g3b) 38 INTEGER g2b local 42 & (int_mb(k_active+g2b-1).eq.1).and. 55 INTEGER g2b local 60 & (int_mb(k_active+g2b-1).eq.1).and. 74 INTEGER g2b local 79 & (int_mb(k_active_o+g2b-1).eq.1).and. 84 LOGICAL FUNCTION ONE_OF_TWO_ACT(g1b,g2b) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ccsd_act/ |
H A D | activity.F | 14 LOGICAL FUNCTION IS_ACTIVE_2(g1b,g2b) 23 INTEGER g2b local 29 LOGICAL FUNCTION IS_ACTIVE_3(g1b,g2b,g3b) 38 INTEGER g2b local 42 & (int_mb(k_active+g2b-1).eq.1).and. 55 INTEGER g2b local 60 & (int_mb(k_active+g2b-1).eq.1).and. 74 INTEGER g2b local 79 & (int_mb(k_active_o+g2b-1).eq.1).and. 84 LOGICAL FUNCTION ONE_OF_TWO_ACT(g1b,g2b) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/gradients/ |
H A D | tce_1pdm_offset.F | 16 INTEGER g2b 19 do g2b = 1, noab+nvab 20 IF (int_mb(k_spin+g1b-1) .eq. int_mb(k_spin+g2b-1)) THEN 21 IF (ieor(int_mb(k_sym+g1b-1),int_mb(k_sym+g2b-1)) .eq. irrep_e) TH 23 IF ((.not.restricted).or.(int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1 37 DO g2b = 1,noab+nvab 38 IF (int_mb(k_spin+g1b-1) .eq. int_mb(k_spin+g2b-1)) THEN 39 IF (ieor(int_mb(k_sym+g1b-1),int_mb(k_sym+g2b-1)) .eq. irrep_e) TH 41 IF ((.not.restricted).or.(int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1 44 int_mb(k_a_offset+addr) = (g2b-1) + (noab+nvab) * (g1b - 1) [all …]
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H A D | tce_2pdm_offset.F | 15 INTEGER g2b 20 DO g2b = 1,noab+nvab 23 IF (int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) .eq. int_mb(k_spin+ 25 IF (ieor(int_mb(k_sym+g1b-1),ieor(int_mb(k_sym+g2b-1),ieor(int_mb 27 IF ((.not.restricted).or.(int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b- 43 DO g2b = 1,noab+nvab 46 IF (int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) .eq. int_mb(k_spin+ 48 IF (ieor(int_mb(k_sym+g1b-1),ieor(int_mb(k_sym+g2b-1),ieor(int_mb 50 IF ((.not.restricted).or.(int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b- 54 1 (noab+nvab) * (g2b - 1 + (noab+nvab) * (g1b - 1))) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/gradients/ |
H A D | tce_1pdm_offset.F | 16 INTEGER g2b 19 do g2b = 1, noab+nvab 20 IF (int_mb(k_spin+g1b-1) .eq. int_mb(k_spin+g2b-1)) THEN 21 IF (ieor(int_mb(k_sym+g1b-1),int_mb(k_sym+g2b-1)) .eq. irrep_e) TH 23 IF ((.not.restricted).or.(int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1 37 DO g2b = 1,noab+nvab 38 IF (int_mb(k_spin+g1b-1) .eq. int_mb(k_spin+g2b-1)) THEN 39 IF (ieor(int_mb(k_sym+g1b-1),int_mb(k_sym+g2b-1)) .eq. irrep_e) TH 41 IF ((.not.restricted).or.(int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1 44 int_mb(k_a_offset+addr) = (g2b-1) + (noab+nvab) * (g1b - 1) [all …]
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H A D | tce_2pdm_offset.F | 15 INTEGER g2b 20 DO g2b = 1,noab+nvab 23 IF (int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) .eq. int_mb(k_spin+ 25 IF (ieor(int_mb(k_sym+g1b-1),ieor(int_mb(k_sym+g2b-1),ieor(int_mb 27 IF ((.not.restricted).or.(int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b- 43 DO g2b = 1,noab+nvab 46 IF (int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) .eq. int_mb(k_spin+ 48 IF (ieor(int_mb(k_sym+g1b-1),ieor(int_mb(k_sym+g2b-1),ieor(int_mb 50 IF ((.not.restricted).or.(int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b- 54 1 (noab+nvab) * (g2b - 1 + (noab+nvab) * (g1b - 1))) [all …]
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/dports/chinese/hc/hc3/ |
H A D | Makefile | 11 g2b: target 12 echo "#! /bin/csh" > g2b 13 echo $(PREFIX)/bin/hc -m g2b -t $(PREFIX)/share/chinese/hc.tab "$$*" >> g2b 14 chmod a+x g2b 36 hc -t hc.tab -m g2b < poem.gb | chirk -5 39 hc -t hc.tab -m g2b -map one < poem.gb | chirk -5 42 hc -t hc.tab -m g2b -map all < poem.gb | chirk -5 45 hc -t hc.tab -m g2b -map allbutsymbols < poem.gb | chirk -5
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