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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_mo2e_offset_intorb.F27 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 …]
H A Dtce_mod1.F24 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 …]
H A Dtce_mo1e.F25 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 …]
H A Dtce_mo2e_offset_intorb_hybrid.F22 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 …]
H A Dtce_mo2e_offset.F21 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 …]
H A Dget_block_ind_sf.F27 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 …]
H A Dtce_mod1_new.F32 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 …]
H A Dthreadsafe_ga_wrappers.F156 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 …]
H A Dma_pack.F10 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dtce_mo2e_offset_intorb.F27 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 …]
H A Dtce_mod1.F24 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 …]
H A Dtce_mo1e.F25 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 …]
H A Dtce_mo2e_offset_intorb_hybrid.F22 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 …]
H A Dtce_mo2e_offset.F21 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 …]
H A Dget_block_ind_sf.F27 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 …]
H A Dtce_mod1_new.F32 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 …]
H A Dthreadsafe_ga_wrappers.F156 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 …]
H A Dma_pack.F10 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsd_act/
H A Dactivity.F14 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ccsd_act/
H A Dactivity.F14 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/gradients/
H A Dtce_1pdm_offset.F16 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 …]
H A Dtce_2pdm_offset.F15 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/gradients/
H A Dtce_1pdm_offset.F16 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 …]
H A Dtce_2pdm_offset.F15 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 …]
/dports/chinese/hc/hc3/
H A DMakefile11 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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