/dports/science/nwchem-data/nwchem-7.0.2-release/src/cafe/ |
H A D | cf_pairs.F | 79 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 D | cf_induce.F | 116 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 D | argos_pairs.F | 79 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 D | argos_induce.F | 116 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 D | argos_cafe_lsw.F | 32 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 D | argos_cafe.F | 154 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 D | argos_cafe_polar.F | 155 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 D | cf_pairs.F | 79 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 D | cf_induce.F | 116 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 D | argos_pairs.F | 79 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 D | argos_induce.F | 116 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 D | argos_cafe_lsw.F | 32 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 D | argos_cafe.F | 154 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 D | argos_cafe_polar.F | 155 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 D | argos_cafe_lww.F | 2 + 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 D | pair.h | 86 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 D | gucc_fock.F | 101 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 D | gucc_fock.F | 101 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 D | compute_rdf.cpp | 91 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 D | Pfaff_wf_calc.cpp | 892 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 D | Pfaff_wf_data.cpp | 37 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 D | Backflow_pf_wf_data.cpp | 32 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 D | kg_environment.F | 458 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 D | manybody_potential.F | 172 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 D | manybody_potential.F | 172 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 …]
|