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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/
H A Dccsd_tzinta.F28 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
29 call ga_get(g_nt2,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
31 call ga_get(g_nz2,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
55 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
56 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
65 call ga_put(g_tmp,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
84 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
85 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
87 call ga_get(g_nz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
89 call ga_put(g_tmp,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
[all …]
H A Dccsd_itm.F72 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
309 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
335 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
357 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
383 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
498 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
520 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
543 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
568 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
589 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
[all …]
H A Dccsd_zsig2.F64 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
65 call ga_get(g_nexch,ad2+1,ad2+nbf,ad1+1,ad1+nbf,
97 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
145 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
164 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
180 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
229 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
297 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
321 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
374 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
[all …]
H A Dccsd_idx2.F82 call ga_put(g_x,ad1+1,ad1+nfik,ad2+1,ad2+nocc,bufb(1,tid),nfik)
91 call ga_acc(g_c,ad1+1+(jj-1)*nact,ad1+nact*jj,ad2+1,ad2+nocc,
96 call ga_acc(g_c,ad1+1,ad1+nact*nfi,ad2+1,ad2+nocc,bufb(1,tid),
112 call ga_put(g_x,ad1+1,ad1+nfik,ad2+1,ad2+nocc,
123 call ga_acc(g_c,ad1+1+(jj-1)*nact,ad1+nact*jj,ad2+1,ad2+nocc,
180 call ga_put(g_x,ad1+1,ad1+nfik,ad2+1,ad2+nocc,scrb,nfik)
186 call util_gacc_strips(g_c,ad1+1,ad1+nact*nfi,ad2+1,ad2+nocc,
189 call ga_acc(g_c,ad1+1,ad1+nact*nfi,ad2+1,ad2+nocc,scrb,
203 call ga_put(g_x,ad1+1,ad1+nfik,ad2+1,ad2+nocc,scrb,nfik)
209 call util_gacc_strips(g_c,ad1+1,ad1+nact*nfk,ad2+1,ad2+nocc,
[all …]
H A Dccsd_itm_omp.F185 call ga_get(g_nexch,ad2+1,ad2+nact,ad1+1,ad1+nact,
395 call ga_acc(g_nht2,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
467 call ga_acc(g_nht2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
496 if (ad2+1.ge.g_jlo_nt2.and.ad2+1.le.g_jhi_nt2)then
499 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
555 if (ad2+1.ge.g_jlo_nt2.and.ad2+1.le.g_jhi_nt2)then
557 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
587 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
749 if (ad2+1.ge.g_jlo_nt2.and.ad2+1.le.g_jhi_nt2)then
751 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
[all …]
H A Dccsd_idx34.F66 ad2=(ii-1)*nocc+jj
67 if (ad2.ge.g_ilo.and.ad2.le.g_ihi)then
69 call ga_get(g_x,1,nbf*nbf,ad2,ad2,bufa(1,tid),nbf*nbf)
93 call ga_put(g_x,1,nact*nact,ad2,ad2,bufb(1,tid),nact*nact)
94 call ga_get(g_c,1,nact*nbf,ad2,ad2,bufa(1,tid),nact*nbf)
99 call ga_put(g_c,1,nact*nact,ad2,ad2,bufb(1,tid),nact*nact)
141 if (ad2.ge.g_ilo.and.ad2.le.g_ihi)then
142 call ga_get(g_x,1,nbf*nbf,ad2,ad2,scra,nbf*nbf)
162 call ga_put(g_x,1,nact*nact,ad2,ad2,scrb,nact*nact)
163 call ga_get(g_c,1,nact*nbf,ad2,ad2,scra,nact*nbf)
[all …]
H A Dccsd_zsig1.F70 call ga_get(g_nz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
92 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
93 call ga_get(g_nz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
162 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
195 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
228 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
287 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
352 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
371 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
389 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
[all …]
H A Dccsd_rdtrpo.F11 integer i,j,k,a,av,bv,ad1,ad2,lbfo
56 ad2=lnovv+(av-1)*lnoo
57 call ga_put(g_objo,ad2+1,ad2+lnoo,i,i,buf2,lnoo)
60 ad2=lnovv+lnoov+(av-1)*lnoo
61 call ga_put(g_objo,ad2+1,ad2+lnoo,i,i,buf1(ad1),lnoo)
71 buf2(ad1)=buf1(ad2)
83 buf2(ad1)=buf1(ad2)
93 buf2(ad1)=buf1(ad2)
119 ad2=(av-1)*lnov
120 call ga_put(g_objo,ad2+1,ad2+lnov,i,i,buf2,lnov)
[all …]
H A Dccsd_tzintb.F37 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
38 call ga_get(g_tmp,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
77 call ga_get(g_nexch,ad2+1,ad2+nocc,ad1+1,ad1+nocc,
121 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
122 call ga_get(g_ncoul,ad2+1,ad2+nbf,ad1+1,ad1+nbf,
124 call ga_get(g_nexch,ad2+1,ad2+nbf,ad1+1,ad1+nbf,
182 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
190 call ga_get(g_nt2,ad4+1,ad4+nvir,ad2+1,ad2+nvir,
204 call ga_acc(g_qitm,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
217 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
[all …]
H A Dccsd_zvecs.F68 ad2=(j-1)*nvir+b
85 ad2=(j-1)*nvir
86 if (ad2+1.ge.jlo.and.ad2+1.le.jhi)then
87 call ga_get(g_nz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
96 call ga_put(g_nz2,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
114 ad2=(j-1)*nvir
115 if (ad2+1.ge.jlo.and.ad2+1.le.jhi)then
116 call ga_get(g_nhz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
118 call ga_get(g_nhz2,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
127 call ga_put(g_nhz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
[all …]
H A Dccsd_aosig.F65 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
66 call ga_get(g_tz1,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
94 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
95 call ga_get(g_tz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
132 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
133 call ga_get(g_nz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
232 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
233 call ga_get(g_tmp4,ad2+1,ad2+nbf,ad1+1,ad1+nbf,
299 call ga_get(g_tmp,ad1+1,ad1+nbf,ad2+1,ad2+nbf,
320 call ga_get(g_tmp2,ad1+1,ad1+nbf,ad2+1,ad2+nbf,
[all …]
H A Dccsd_sortmo.F11 integer ihi,ilo,jhi,jlo,ij,i,j,ad1,ad2
27 ad2=(j-1)*nact
29 call ga_put(g_ncoul,ad2+1,ad2+nact,ad1+1,ad1+nact,
32 call ga_put(g_ncoul,ad1+1,ad1+nact,ad2+1,ad2+nact,
36 call ga_put(g_nexch,ad2+1,ad2+nact,ad1+1,ad1+nact,
39 call ga_put(g_nexch,ad1+1,ad1+nact,ad2+1,ad2+nact,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/
H A Dccsd_tzinta.F28 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
29 call ga_get(g_nt2,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
31 call ga_get(g_nz2,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
55 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
56 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
65 call ga_put(g_tmp,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
84 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
85 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
87 call ga_get(g_nz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
89 call ga_put(g_tmp,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
[all …]
H A Dccsd_itm.F72 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
309 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
335 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
357 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
383 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
498 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
520 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
543 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
568 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
589 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
[all …]
H A Dccsd_zsig2.F64 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
65 call ga_get(g_nexch,ad2+1,ad2+nbf,ad1+1,ad1+nbf,
97 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
145 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
164 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
180 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
229 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
297 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
321 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
374 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
[all …]
H A Dccsd_idx2.F82 call ga_put(g_x,ad1+1,ad1+nfik,ad2+1,ad2+nocc,bufb(1,tid),nfik)
91 call ga_acc(g_c,ad1+1+(jj-1)*nact,ad1+nact*jj,ad2+1,ad2+nocc,
96 call ga_acc(g_c,ad1+1,ad1+nact*nfi,ad2+1,ad2+nocc,bufb(1,tid),
112 call ga_put(g_x,ad1+1,ad1+nfik,ad2+1,ad2+nocc,
123 call ga_acc(g_c,ad1+1+(jj-1)*nact,ad1+nact*jj,ad2+1,ad2+nocc,
180 call ga_put(g_x,ad1+1,ad1+nfik,ad2+1,ad2+nocc,scrb,nfik)
186 call util_gacc_strips(g_c,ad1+1,ad1+nact*nfi,ad2+1,ad2+nocc,
189 call ga_acc(g_c,ad1+1,ad1+nact*nfi,ad2+1,ad2+nocc,scrb,
203 call ga_put(g_x,ad1+1,ad1+nfik,ad2+1,ad2+nocc,scrb,nfik)
209 call util_gacc_strips(g_c,ad1+1,ad1+nact*nfk,ad2+1,ad2+nocc,
[all …]
H A Dccsd_itm_omp.F185 call ga_get(g_nexch,ad2+1,ad2+nact,ad1+1,ad1+nact,
395 call ga_acc(g_nht2,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
467 call ga_acc(g_nht2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
496 if (ad2+1.ge.g_jlo_nt2.and.ad2+1.le.g_jhi_nt2)then
499 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
555 if (ad2+1.ge.g_jlo_nt2.and.ad2+1.le.g_jhi_nt2)then
557 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
587 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
749 if (ad2+1.ge.g_jlo_nt2.and.ad2+1.le.g_jhi_nt2)then
751 call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
[all …]
H A Dccsd_idx34.F66 ad2=(ii-1)*nocc+jj
67 if (ad2.ge.g_ilo.and.ad2.le.g_ihi)then
69 call ga_get(g_x,1,nbf*nbf,ad2,ad2,bufa(1,tid),nbf*nbf)
93 call ga_put(g_x,1,nact*nact,ad2,ad2,bufb(1,tid),nact*nact)
94 call ga_get(g_c,1,nact*nbf,ad2,ad2,bufa(1,tid),nact*nbf)
99 call ga_put(g_c,1,nact*nact,ad2,ad2,bufb(1,tid),nact*nact)
141 if (ad2.ge.g_ilo.and.ad2.le.g_ihi)then
142 call ga_get(g_x,1,nbf*nbf,ad2,ad2,scra,nbf*nbf)
162 call ga_put(g_x,1,nact*nact,ad2,ad2,scrb,nact*nact)
163 call ga_get(g_c,1,nact*nbf,ad2,ad2,scra,nact*nbf)
[all …]
H A Dccsd_zsig1.F70 call ga_get(g_nz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
92 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
93 call ga_get(g_nz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
162 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
195 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
228 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
287 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
352 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
371 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
389 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
[all …]
H A Dccsd_rdtrpo.F11 integer i,j,k,a,av,bv,ad1,ad2,lbfo
56 ad2=lnovv+(av-1)*lnoo
57 call ga_put(g_objo,ad2+1,ad2+lnoo,i,i,buf2,lnoo)
60 ad2=lnovv+lnoov+(av-1)*lnoo
61 call ga_put(g_objo,ad2+1,ad2+lnoo,i,i,buf1(ad1),lnoo)
71 buf2(ad1)=buf1(ad2)
83 buf2(ad1)=buf1(ad2)
93 buf2(ad1)=buf1(ad2)
119 ad2=(av-1)*lnov
120 call ga_put(g_objo,ad2+1,ad2+lnov,i,i,buf2,lnov)
[all …]
H A Dccsd_tzintb.F37 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
38 call ga_get(g_tmp,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
77 call ga_get(g_nexch,ad2+1,ad2+nocc,ad1+1,ad1+nocc,
121 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
122 call ga_get(g_ncoul,ad2+1,ad2+nbf,ad1+1,ad1+nbf,
124 call ga_get(g_nexch,ad2+1,ad2+nbf,ad1+1,ad1+nbf,
182 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
190 call ga_get(g_nt2,ad4+1,ad4+nvir,ad2+1,ad2+nvir,
204 call ga_acc(g_qitm,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
217 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
[all …]
H A Dccsd_zvecs.F68 ad2=(j-1)*nvir+b
85 ad2=(j-1)*nvir
86 if (ad2+1.ge.jlo.and.ad2+1.le.jhi)then
87 call ga_get(g_nz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
96 call ga_put(g_nz2,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
114 ad2=(j-1)*nvir
115 if (ad2+1.ge.jlo.and.ad2+1.le.jhi)then
116 call ga_get(g_nhz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
118 call ga_get(g_nhz2,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
127 call ga_put(g_nhz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
[all …]
H A Dccsd_aosig.F65 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
66 call ga_get(g_tz1,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
94 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
95 call ga_get(g_tz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
132 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
133 call ga_get(g_nz2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
232 if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
233 call ga_get(g_tmp4,ad2+1,ad2+nbf,ad1+1,ad1+nbf,
299 call ga_get(g_tmp,ad1+1,ad1+nbf,ad2+1,ad2+nbf,
320 call ga_get(g_tmp2,ad1+1,ad1+nbf,ad2+1,ad2+nbf,
[all …]
/dports/biology/infernal/infernal-1.1.3/src/
H A Dcm_alidisplay.c811ad2->rfline = ad2->ncline = ad2->csline = ad2->model = ad2->mline = ad2->aseq = ad2->ppline = NU… in cm_alidisplay_Clone()
812 ad2->cmname = ad2->cmacc = ad2->cmdesc = NULL; in cm_alidisplay_Clone()
813 ad2->sqname = ad2->sqacc = ad2->sqdesc = NULL; in cm_alidisplay_Clone()
814 ad2->aseq_el = ad2->rfline_el = ad2->ppline_el = NULL; in cm_alidisplay_Clone()
826 ad2->csline = ad2->mem + (ad->csline - ad->mem); in cm_alidisplay_Clone()
827 ad2->model = ad2->mem + (ad->model - ad->mem); in cm_alidisplay_Clone()
846 ad2->sqname = ad2->mem + (ad->sqname - ad->mem); in cm_alidisplay_Clone()
847 ad2->sqacc = ad2->mem + (ad->sqacc - ad->mem); in cm_alidisplay_Clone()
848 ad2->sqdesc = ad2->mem + (ad->sqdesc - ad->mem); in cm_alidisplay_Clone()
892 return ad2; in cm_alidisplay_Clone()
[all …]
/dports/astro/py-ro/RO-3.6.9/python/RO/Alg/
H A DMultiDict.py97 ad2 = ad.copy() variable
98 ad2.setdefault("a", "foo")
99 ad2.setdefault("a", "foo")
100 ad2.setdefault("b", "bar")
101 ad2.setdefault("b", "bar")
105 print((RO.StringUtil.prettyDict(ad2)))
115 ad2 = ad.copy() variable
116 ad2.setdefault("a", "foo")
117 ad2.setdefault("a", "foo")
118 ad2.setdefault("b", "bar")
[all …]

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