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/dports/science/nwchem-data/nwchem-7.0.2-release/src/cafe/
H A Dcf_pairs.F79 npairs=0
87 int_mb(lptr)=npairs
97 npairs=0
116 npairs=0
135 npairs=0
158 npairs=0
168 lptr=lptr+1+npairs
175 npairs=0
192 npairs=0
209 npairs=0
[all …]
H A Dcf_induce.F116 npairs=int_mb(lptr)
131 npairs=int_mb(lptr)
146 npairs=int_mb(lptr)
161 npairs=int_mb(lptr)
178 npairs=int_mb(lptr)
184 lptr=lptr+1+npairs
191 npairs=int_mb(lptr)
197 lptr=lptr+1+npairs
210 lptr=lptr+1+npairs
223 lptr=lptr+1+npairs
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_pairs.F79 npairs=0
87 int_mb(lptr)=npairs
97 npairs=0
116 npairs=0
135 npairs=0
158 npairs=0
168 lptr=lptr+1+npairs
175 npairs=0
192 npairs=0
209 npairs=0
[all …]
H A Dargos_induce.F116 npairs=int_mb(lptr)
131 npairs=int_mb(lptr)
146 npairs=int_mb(lptr)
161 npairs=int_mb(lptr)
178 npairs=int_mb(lptr)
184 lptr=lptr+1+npairs
191 npairs=int_mb(lptr)
197 lptr=lptr+1+npairs
210 lptr=lptr+1+npairs
223 lptr=lptr+1+npairs
[all …]
H A Dargos_cafe_lsw.F32 npairs=0
76 if(npairs+nlist.gt.mpairs)
81 lswjpt(isa-isafr+1,1)=npairs+1
82 npairs=npairs+nlist
96 if(npairs+nlist.gt.mpairs)
101 lswjpt(isa-isafr+1,2)=npairs+1
102 npairs=npairs+nlist
193 if(npairs+nlist.gt.mpairs)
198 npairs=npairs+nlist
215 if(npairs+nlist.gt.mpairs)
[all …]
H A Dargos_cafe.F154 npairs=int_mb(lptr)
170 npairs=int_mb(lptr)
189 npairs=int_mb(lptr)
208 npairs=int_mb(lptr)
228 npairs=int_mb(lptr)
234 lptr=lptr+1+npairs
241 npairs=int_mb(lptr)
248 lptr=lptr+1+npairs
261 lptr=lptr+1+npairs
274 lptr=lptr+1+npairs
[all …]
H A Dargos_cafe_polar.F155 npairs=int_mb(lptr)
172 npairs=int_mb(lptr)
193 npairs=int_mb(lptr)
214 npairs=int_mb(lptr)
235 npairs=int_mb(lptr)
241 lptr=lptr+1+npairs
248 npairs=int_mb(lptr)
255 lptr=lptr+1+npairs
268 lptr=lptr+1+npairs
281 lptr=lptr+1+npairs
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cafe/
H A Dcf_pairs.F79 npairs=0
87 int_mb(lptr)=npairs
97 npairs=0
116 npairs=0
135 npairs=0
158 npairs=0
168 lptr=lptr+1+npairs
175 npairs=0
192 npairs=0
209 npairs=0
[all …]
H A Dcf_induce.F116 npairs=int_mb(lptr)
131 npairs=int_mb(lptr)
146 npairs=int_mb(lptr)
161 npairs=int_mb(lptr)
178 npairs=int_mb(lptr)
184 lptr=lptr+1+npairs
191 npairs=int_mb(lptr)
197 lptr=lptr+1+npairs
210 lptr=lptr+1+npairs
223 lptr=lptr+1+npairs
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_pairs.F79 npairs=0
87 int_mb(lptr)=npairs
97 npairs=0
116 npairs=0
135 npairs=0
158 npairs=0
168 lptr=lptr+1+npairs
175 npairs=0
192 npairs=0
209 npairs=0
[all …]
H A Dargos_induce.F116 npairs=int_mb(lptr)
131 npairs=int_mb(lptr)
146 npairs=int_mb(lptr)
161 npairs=int_mb(lptr)
178 npairs=int_mb(lptr)
184 lptr=lptr+1+npairs
191 npairs=int_mb(lptr)
197 lptr=lptr+1+npairs
210 lptr=lptr+1+npairs
223 lptr=lptr+1+npairs
[all …]
H A Dargos_cafe_lsw.F32 npairs=0
76 if(npairs+nlist.gt.mpairs)
81 lswjpt(isa-isafr+1,1)=npairs+1
82 npairs=npairs+nlist
96 if(npairs+nlist.gt.mpairs)
101 lswjpt(isa-isafr+1,2)=npairs+1
102 npairs=npairs+nlist
193 if(npairs+nlist.gt.mpairs)
198 npairs=npairs+nlist
215 if(npairs+nlist.gt.mpairs)
[all …]
H A Dargos_cafe.F154 npairs=int_mb(lptr)
170 npairs=int_mb(lptr)
189 npairs=int_mb(lptr)
208 npairs=int_mb(lptr)
228 npairs=int_mb(lptr)
234 lptr=lptr+1+npairs
241 npairs=int_mb(lptr)
248 lptr=lptr+1+npairs
261 lptr=lptr+1+npairs
274 lptr=lptr+1+npairs
[all …]
H A Dargos_cafe_polar.F155 npairs=int_mb(lptr)
172 npairs=int_mb(lptr)
193 npairs=int_mb(lptr)
214 npairs=int_mb(lptr)
235 npairs=int_mb(lptr)
241 lptr=lptr+1+npairs
248 npairs=int_mb(lptr)
255 lptr=lptr+1+npairs
268 lptr=lptr+1+npairs
281 lptr=lptr+1+npairs
[all …]
H A Dargos_cafe_lww.F2 + nlocw,mpairs,npairs,lwwjpt,lwwin,lwwj,list,rwx,rw)
19 integer ilist,nlist,mpairs,npairs
36 npairs=0
77 if(npairs+nlist.gt.mpairs)
80 lwwj(npairs+ilist)=list(ilist,1)
82 lwwjpt(iwm-iwmfr+1,1)=npairs+1
83 npairs=npairs+nlist
97 if(npairs+nlist.gt.mpairs)
100 lwwj(npairs+ilist)=list(ilist,2)
102 lwwjpt(iwm-iwmfr+1,2)=npairs+1
[all …]
/dports/biology/gmap/gmap-2020-09-12/src/
H A Dpair.h86 Pair_translation_length (struct T *pairs, int npairs);
126 Pair_dump_genome_array (struct T *pairs, int npairs);
128 Pair_dump_comp_array (struct T *pairs, int npairs);
141 Pair_check_array_pairs (struct T *pairs, int npairs);
143 Pair_check_array_path (struct T *path, int npairs);
209 struct T *pairs, int npairs, int querylength);
232 Pair_exonbounds (struct T *pairs, int npairs);
264 struct T *pairs, int npairs, Chrnum_T chrnum,
319 struct T *pairs, int npairs,
336 Pair_nexons (struct T *pairs, int npairs);
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/
H A Dgucc_fock.F101 nheff = npairs*(npairs+1)/2
103 call memman(kheff2,npairs*npairs,'ADDL ',2,'H_EFF ')
104 nwmat = npairs*npairs
242 h_eff(1:npairs*(npairs+1)/2) = 0d0
354 call wrtmat(eig,npairs,1,npairs,1)
365 call wrtmat(eig,npairs,1,npairs,1)
376 call wrtmat(eig,npairs,1,npairs,1)
388 call wrtmat2(wmat,npairs,npairs,npairs,npairs)
587 call wrtmat2(work(kgmati),npairs,npairs,npairs,npairs)
707 call wrtmat2(gmat_in,npairs,npairs,npairs,npairs)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/
H A Dgucc_fock.F101 nheff = npairs*(npairs+1)/2
103 call memman(kheff2,npairs*npairs,'ADDL ',2,'H_EFF ')
104 nwmat = npairs*npairs
242 h_eff(1:npairs*(npairs+1)/2) = 0d0
354 call wrtmat(eig,npairs,1,npairs,1)
365 call wrtmat(eig,npairs,1,npairs,1)
376 call wrtmat(eig,npairs,1,npairs,1)
388 call wrtmat2(wmat,npairs,npairs,npairs,npairs)
587 call wrtmat2(work(kgmati),npairs,npairs,npairs,npairs)
707 call wrtmat2(gmat_in,npairs,npairs,npairs,npairs)
[all …]
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dcompute_rdf.cpp91 ilo = new int[npairs]; in ComputeRDF()
92 ihi = new int[npairs]; in ComputeRDF()
93 jlo = new int[npairs]; in ComputeRDF()
94 jhi = new int[npairs]; in ComputeRDF()
99 npairs = 1; in ComputeRDF()
102 npairs = 0; in ComputeRDF()
104 force->bounds(arg[iarg],atom->ntypes,ilo[npairs],ihi[npairs]); in ComputeRDF()
105 force->bounds(arg[iarg+1],atom->ntypes,jlo[npairs],jhi[npairs]); in ComputeRDF()
106 if (ilo[npairs] > ihi[npairs] || jlo[npairs] > jhi[npairs]) in ComputeRDF()
108 npairs++; in ComputeRDF()
[all …]
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/wavefunction/
H A DPfaff_wf_calc.cpp892 for(int j=0;j<npairs(0)+npairs(1)+npairs(2);j++){ in UpdatePfaffianRowVal()
915 for(int j=0;j<npairs(0)+npairs(1)+npairs(2);j++){ in UpdatePfaffianRowVal()
958 mopfaff_row.Resize(npairs(0)+npairs(1)+npairs(2)); in UpdatePfaffianRowLap()
964 for(int j=0;j<npairs(0)+npairs(1)+npairs(2);j++){ in UpdatePfaffianRowLap()
987 for(int j=0;j<npairs(0)+npairs(1)+npairs(2);j++){ in UpdatePfaffianRowLap()
1037 mopfaff_row.Resize(npairs(0)+npairs(1)+npairs(2)); in UpdatePfaffianRowHess()
1044 for(int j=0;j<npairs(0)+npairs(1)+npairs(2);j++){ in UpdatePfaffianRowHess()
1073 for(int j=0;j<npairs(0)+npairs(1)+npairs(2);j++){ in UpdatePfaffianRowHess()
1123 for(int j =i+1; j < npairs(0)+npairs(1)+ npairs(2); j++){ in FillPfaffianMatrix()
1184 for(int j =i+1; j < npairs(0)+npairs(1)+ npairs(2); j++){ in FillPfaffianMatrixGrad()
[all …]
H A DPfaff_wf_data.cpp37 assert(npairs(0)>=npairs(1)); in read()
44 if( (npairs(0)+ npairs(1)+ npairs(2))%2!=0) in read()
78 int npairstotal=npairs(0)+ npairs(1)+ npairs(2); in read()
120 if((i<npairs(0)+npairs(1) || j<npairs(0)+npairs(1)) && (i!=j)) in read()
181 cout<<"Size of pfaffian matrix is "<<npairs(0)+ npairs(1)+ npairs(2) in read()
182 <<"x"<<npairs(0)+ npairs(1)+ npairs(2)<<endl; in read()
316 if(npairs(0)-npairs(1)-npairs(2)>0){ in allocate_pairing_orbital()
322 if( kk>=npairs(1) && kk<(npairs(0)-npairs(2)) && !(kk-npairs(1))%2) in allocate_pairing_orbital()
537 if((i>= npairs(1))&&(i< npairs(0))&&(j>=npairs(0))){ in Pfaffian_optimize_read()
912 if((i<npairs(0)+npairs(1) || j<npairs(0)+npairs(1)) && (i!=j)){ in showinfo()
[all …]
H A DBackflow_pf_wf_data.cpp32 assert(npairs(0)>=npairs(1)); in read()
39 if( (npairs(0)+ npairs(1)+ npairs(2))%2!=0) in read()
68 int npairstotal=npairs(0)+ npairs(1)+ npairs(2); in read()
110 if((i<npairs(0)+npairs(1) || j<npairs(0)+npairs(1)) && (i!=j)) in read()
157 cout<<"Size of pfaffian matrix is "<<npairs(0)+ npairs(1)+ npairs(2) in read()
158 <<"x"<<npairs(0)+ npairs(1)+ npairs(2)<<endl; in read()
511 if((i>= npairs(1))&&(i< npairs(0))&&(j>=npairs(0))){ in Pfaffian_optimize_read()
735 if((i<npairs(0)+npairs(1) || j<npairs(0)+npairs(1)) && (i!=j)){ in showinfo()
739 else if(j<npairs(0)+npairs(1)) in showinfo()
744 else if(i<npairs(0)+npairs(1)){ in showinfo()
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dkg_environment.F458 npairs = 1
464 npairs = npairs + 1
469 n = npairs
574 npairs = 0
585 npairs = npairs + 2
594 npairs = 0
607 npairs = npairs + 1
612 npairs = npairs + 1
657 npairs = 0
661 npairs = npairs + 1
[all …]
H A Dmanybody_potential.F172 npairs = neighbor_kind_pair%npairs
173 IF (npairs == 0) CYCLE
190 ALLOCATE (sort_list(2, npairs), work_list(npairs))
254 npairs = neighbor_kind_pair%npairs
272 ALLOCATE (sort_list(2, npairs), work_list(npairs))
422 npairs = neighbor_kind_pair%npairs
423 IF (npairs == 0) CYCLE
495 npairs = neighbor_kind_pair%npairs
514 ALLOCATE (sort_list(2, npairs), work_list(npairs))
572 npairs = neighbor_kind_pair%npairs
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmanybody_potential.F172 npairs = neighbor_kind_pair%npairs
173 IF (npairs == 0) CYCLE
190 ALLOCATE (sort_list(2, npairs), work_list(npairs))
254 npairs = neighbor_kind_pair%npairs
272 ALLOCATE (sort_list(2, npairs), work_list(npairs))
422 npairs = neighbor_kind_pair%npairs
423 IF (npairs == 0) CYCLE
495 npairs = neighbor_kind_pair%npairs
514 ALLOCATE (sort_list(2, npairs), work_list(npairs))
572 npairs = neighbor_kind_pair%npairs
[all …]

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