/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmmm/ |
H A D | qmmm_check_forces.F | 17 integer ntot local 66 ntot = 1 77 & ntot, MA_ERR) 83 & 3*ntot, MA_ERR) 89 & ntot, MA_ERR) 120 do ia=1,ntot 192 integer ntot local 258 & ntot, MA_ERR) 302 do ia=1,ntot 379 integer ntot local [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/qmmm/ |
H A D | qmmm_check_forces.F | 17 integer ntot 66 ntot = 1 77 & ntot, MA_ERR) 83 & 3*ntot, MA_ERR) 89 & ntot, MA_ERR) 120 do ia=1,ntot 192 integer ntot 258 & ntot, MA_ERR) 302 do ia=1,ntot 379 integer ntot [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/Utilities/ |
H A D | FairDivide.h | 37 IType bat = ntot / npart; in FairDivideBoundary() 38 IType residue = ntot % npart; in FairDivideBoundary() 61 int bat = ntot / npart; in FairDivide() 62 int residue = ntot % npart; in FairDivide() 71 adist[npart] = ntot; in FairDivide() 79 IV bat = ntot / npart; in fairDivide() 80 IV residue = ntot % npart; in fairDivide() 118 int bat = ntot / npart; in FairDivideLow() 144 int bat = ntot / npart; in FairDivideHigh() 145 int residue = ntot % npart; in FairDivideHigh() [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/marat/swap/ |
H A D | main.f | 53 integer ntot,nres local 63 call smd_pdb_natoms(infile,ntot) 64 allocate(c(3,ntot)) 65 allocate(ta(ntot)) 66 allocate(tr(ntot)) 67 allocate(ir(ntot)) 69 call smd_pdb_read_coords(infile,ntot,c) 71 call smd_pdb_sort_byres(ntot,ta,tr,ir,c) 72 call smd_pdb_nres0(nres,ntot,ir) 76 do i=1,ntot [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/marat/swap/ |
H A D | main.f | 53 integer ntot,nres 63 call smd_pdb_natoms(infile,ntot) 64 allocate(c(3,ntot)) 65 allocate(ta(ntot)) 66 allocate(tr(ntot)) 67 allocate(ir(ntot)) 69 call smd_pdb_read_coords(infile,ntot,c) 71 call smd_pdb_sort_byres(ntot,ta,tr,ir,c) 72 call smd_pdb_nres0(nres,ntot,ir) 76 do i=1,ntot [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/marat/pdb-utils/ |
H A D | main.f | 36 integer ntot,nres 47 call smd_pdb_natoms(infile,ntot) 48 allocate(c(3,ntot)) 49 allocate(ta(ntot)) 50 allocate(tr(ntot)) 51 allocate(ir(ntot)) 53 call smd_pdb_read_coords(infile,ntot,c) 54 call smd_pdb_read_atomres(infile,ntot,ta,tr,ir) 55 call smd_pdb_sort_byres(ntot,ta,tr,ir,c) 56 call smd_pdb_nres0(nres,ntot,ir) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/marat/pdb-utils/ |
H A D | main.f | 36 integer ntot,nres 47 call smd_pdb_natoms(infile,ntot) 48 allocate(c(3,ntot)) 49 allocate(ta(ntot)) 50 allocate(tr(ntot)) 51 allocate(ir(ntot)) 53 call smd_pdb_read_coords(infile,ntot,c) 54 call smd_pdb_read_atomres(infile,ntot,ta,tr,ir) 55 call smd_pdb_sort_byres(ntot,ta,tr,ir,c) 56 call smd_pdb_nres0(nres,ntot,ir) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/ |
H A D | compbs_2.f90 | 29 vec(2*n2d+norb, ntot), kval(ntot) 37 allocate( bmt( ntot, ntot ) ) 38 allocate( amt( ntot, ntot ) ) 39 allocate( vecaux( ntot, ntot ) ) 95 hmat(i,j)=amat(ntot+i,ntot+j) 116 do j=1, ntot 122 do i=1, ntot 146 do j=1, ntot 152 do j=1, ntot 161 vec(ntot+i,j)=vec(ntot+i,j)-hmt(i,k)*auxc(k) [all …]
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/dports/cad/alliance/alliance/src/genlib/src/ |
H A D | dpgen_RF1.c | 100 long ntot; variable 195 ntot = nbitu + nbitd; 217 GENLIB_LOCON(GENLIB_BUS("datain0",ntot-1,0),IN,GENLIB_BUS("datain0",ntot-1,0)); 218 GENLIB_LOCON(GENLIB_BUS("datain1",ntot-1,0),IN,GENLIB_BUS("datain1",ntot-1,0)); 232 GENLIB_LOCON(GENLIB_BUS("datain0",ntot-1,0),IN,GENLIB_BUS("datain0",ntot-1,0)); 233 GENLIB_LOCON(GENLIB_BUS("datain1",ntot-1,0),IN,GENLIB_BUS("datain1",ntot-1,0)); 248 GENLIB_LOCON(GENLIB_BUS("datain0",ntot-1,0),IN,GENLIB_BUS("datain0",ntot-1,0)); 249 GENLIB_LOCON(GENLIB_BUS("datain1",ntot-1,0),IN,GENLIB_BUS("datain1",ntot-1,0)); 994 max = ntot/2 + 2; 1000 max = ntot/2 + 4; [all …]
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/dports/science/elmerfem/elmerfem-release-9.0/fem/src/modules/ |
H A D | IncompressibleNSVec.F90 | 72 REAL(KIND=dp), TARGET :: MASS(ntot*(dim+1),ntot*(dim+1)), & 73 STIFF(ntot*(dim+1),ntot*(dim+1)), FORCE(ntot*(dim+1)) 86 REAL(kind=dp) :: stifford(ntot,ntot,dim+1,dim+1), muder, jacord(ntot,ntot,dim+1,dim+1), & 87 JAC(ntot*(dim+1),ntot*(dim+1) ), jsum 134 ALLOCATE(BasisVec(ngp,ntot), dBasisdxVec(ngp,ntot,3), DetJVec(ngp), & 154 ALLOCATE(VelocityMass(ntot,ntot), PressureMass(ntot, ntot), & 369 … dBasisdxVec(1:ngp,1:ntot,j), dBasisdxVec(1:ngp,1:ntot,j), weight_a, stifford(1:ntot,1:ntot,i,i)) 372 … dBasisdxVec(1:ngp,1:ntot,j), dBasisdxVec(1:ngp,1:ntot,i), weight_a, stifford(1:ntot,1:ntot,i,j)) 439 Stiff(i::DOFS, j::DOFS) = StiffOrd(1:ntot, 1:ntot, i,j) 450 JAC(i::DOFS, j::DOFS) = JacOrd(1:ntot, 1:ntot, i,j) [all …]
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/dports/math/R-cran-deldir/deldir/src/ |
H A D | swap.f | 2 subroutine swap(j,k1,k2,shdswp,nadj,madj,x,y,ntot,eps,incadj) 4 dimension nadj(-3:ntot,0:madj), x(-3:ntot), y(-3:ntot) 6 call adjchk(k1,k2,shdswp,nadj,madj,ntot) 10 call pred(k,k1,k2,nadj,madj,ntot) 11 call succ(kk,k2,k1,nadj,madj,ntot) 16 call qtest(j,k1,k,k2,shdswp,x,y,ntot,eps) 18 call delet(k1,k2,nadj,madj,ntot) 19 call insrt(j,k,nadj,madj,x,y,ntot,eps,incadj)
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H A D | master.f | 2 subroutine master(x,y,rw,nn,ntot,nadj,madj,eps,delsgs,ndel,delsum, 5 dimension x(-3:ntot), y(-3:ntot) 6 dimension nadj(-3:ntot,0:madj) 11 do23000 i = -3,ntot 33 call insrt(j,k,nadj,madj,x,y,ntot,eps,incadj) 41 call insrt(1,j,nadj,madj,x,y,ntot,eps,incadj) 49 call addpt(j,nadj,madj,x,y,ntot,eps,ntri,incadj) 56 call delseg(delsgs,ndel,nadj,madj,nn,x,y,ntot,incseg) 60 call delout(delsum,nadj,madj,x,y,ntot,nn) 61 call dirseg(dirsgs,ndir,nadj,madj,nn,x,y,ntot,rw,eps,ntri,incadj,i [all …]
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H A D | initad.f | 2 subroutine initad(j,nadj,madj,x,y,ntot,eps,ntri,incadj) 4 dimension nadj(-3:ntot,0:madj), x(-3:ntot), y(-3:ntot) 6 call trifnd(j,tau,nedge,nadj,madj,x,y,ntot,eps,ntri) 13 call pred(k,tau(i),tau(ip),nadj,madj,ntot) 14 call succ(kk,tau(ip),tau(i),nadj,madj,ntot) 15 call delet(tau(i),tau(ip),nadj,madj,ntot) 17 call insrt(j,k,nadj,madj,x,y,ntot,eps,incadj) 24 call insrt(j,tau(i),nadj,madj,x,y,ntot,eps,incadj)
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H A D | insrt.f | 2 subroutine insrt(i,j,nadj,madj,x,y,ntot,eps,incadj) 4 dimension nadj(-3:ntot,0:madj), x(-3:ntot), y(-3:ntot) 6 call adjchk(i,j,adj,nadj,madj,ntot) 10 call locn(i,j,kj,nadj,madj,x,y,ntot,eps) 11 call locn(j,i,ki,nadj,madj,x,y,ntot,eps) 12 call insrt1(i,j,kj,nadj,madj,ntot,incadj) 16 call insrt1(j,i,ki,nadj,madj,ntot,incadj)
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H A D | trifnd.f | 2 subroutine trifnd(j,tau,nedge,nadj,madj,x,y,ntot,eps,ntri) 4 dimension nadj(-3:ntot,0:madj), x(-3:ntot), y(-3:ntot), xt(3), yt( 16 call pred(tau(2),j1,tau(3),nadj,madj,ntot) 17 call adjchk(tau(2),tau(3),adjace,nadj,madj,ntot) 20 call pred(tau(2),j1,tau(3),nadj,madj,ntot) 24 call acchk(tau(1),tau(2),tau(3),anticl,x,y,ntot,eps) 26 call acchk(tau(3),tau(2),tau(1),anticl,x,y,ntot,eps) 83 call succ(tau(3),tau(1),tau(2),nadj,madj,ntot) 87 call pred(tau(2),tau(1),tau(3),nadj,madj,ntot) 91 call succ(tau(3),tau(1),tau(2),nadj,madj,ntot)
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/dports/math/R-cran-deldir/deldir/inst/SavedRatfor/ |
H A D | master.r | 1 subroutine master(x,y,rw,npd,ntot,nadj,madj,eps,delsgs,ndel,delsum, 11 dimension x(-3:ntot), y(-3:ntot) 12 dimension nadj(-3:ntot,0:madj) 22 do i = -3,ntot { 48 call insrt(j,k,nadj,madj,x,y,ntot,nerror,eps) 55 call insrt(1,j,nadj,madj,x,y,ntot,nerror,eps) 62 call addpt(j,nadj,madj,x,y,ntot,eps,ntri,nerror) 71 call delseg(delsgs,ndel,nadj,madj,npd,x,y,ntot,nerror) 74 call delout(delsum,nadj,madj,x,y,ntot,npd,nerror) 77 call dirseg(dirsgs,ndir,nadj,madj,npd,x,y,ntot,rw,eps,ntri,nerror) [all …]
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H A D | insrt.r | 1 subroutine insrt(i,j,nadj,madj,x,y,ntot,nerror,eps) 6 dimension nadj(-3:ntot,0:madj), x(-3:ntot), y(-3:ntot) 10 call adjchk(i,j,adj,nadj,madj,ntot,nerror) 17 call locn(i,j,kj,nadj,madj,x,y,ntot,eps) 18 call locn(j,i,ki,nadj,madj,x,y,ntot,eps) 21 call insrt1(i,j,kj,nadj,madj,ntot,nerror) 23 call insrt1(j,i,ki,nadj,madj,ntot,nerror)
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H A D | initad.r | 1 subroutine initad(j,nadj,madj,x,y,ntot,eps,ntri,nerror) 7 dimension nadj(-3:ntot,0:madj), x(-3:ntot), y(-3:ntot) 12 call trifnd(j,tau,nedge,nadj,madj,x,y,ntot,eps,ntri,nerror) 23 call pred(k,tau(i),tau(ip),nadj,madj,ntot,nerror) 25 call succ(kk,tau(ip),tau(i),nadj,madj,ntot,nerror) 27 call delet(tau(i),tau(ip),nadj,madj,ntot,nerror) 29 if(k==kk) call insrt(j,k,nadj,madj,x,y,ntot,nerror,eps) 35 call insrt(j,tau(i),nadj,madj,x,y,ntot,nerror,eps)
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H A D | swap.r | 1 subroutine swap(j,k1,k2,shdswp,nadj,madj,x,y,ntot,eps,nerror) 10 dimension nadj(-3:ntot,0:madj), x(-3:ntot), y(-3:ntot) 17 call adjchk(k1,k2,shdswp,nadj,madj,ntot,nerror) 24 call pred(k,k1,k2,nadj,madj,ntot,nerror) # If these aren't the same, then 26 call succ(kk,k2,k1,nadj,madj,ntot,nerror) # there is no other vertex. 60 call acchk(j,k1,k2,anticl,x,y,ntot,eps) 69 call qtest(j,k1,k,k2,shdswp,x,y,ntot,eps,nerror) 74 call delet(k1,k2,nadj,madj,ntot,nerror) 76 call insrt(j,k,nadj,madj,x,y,ntot,nerror,eps)
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/dports/math/R-cran-deldir/deldir/inst/ratfor/ |
H A D | swap.r | 1 subroutine swap(j,k1,k2,shdswp,nadj,madj,x,y,ntot,eps,incAdj) 10 dimension nadj(-3:ntot,0:madj), x(-3:ntot), y(-3:ntot) 16 call adjchk(k1,k2,shdswp,nadj,madj,ntot) 20 call pred(k,k1,k2,nadj,madj,ntot) # If these aren't the same, then 21 call succ(kk,k2,k1,nadj,madj,ntot) # there is no other vertex. 29 call qtest(j,k1,k,k2,shdswp,x,y,ntot,eps) 33 call delet(k1,k2,nadj,madj,ntot) 34 call insrt(j,k,nadj,madj,x,y,ntot,eps,incAdj)
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H A D | initad.r | 1 subroutine initad(j,nadj,madj,x,y,ntot,eps,ntri,incAdj) 7 dimension nadj(-3:ntot,0:madj), x(-3:ntot), y(-3:ntot) 11 call trifnd(j,tau,nedge,nadj,madj,x,y,ntot,eps,ntri) 21 call pred(k,tau(i),tau(ip),nadj,madj,ntot) 22 call succ(kk,tau(ip),tau(i),nadj,madj,ntot) 23 call delet(tau(i),tau(ip),nadj,madj,ntot) 24 if(k==kk) call insrt(j,k,nadj,madj,x,y,ntot,eps,incAdj) 30 call insrt(j,tau(i),nadj,madj,x,y,ntot,eps,incAdj)
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H A D | master.r | 1 subroutine master(x,y,rw,nn,ntot,nadj,madj,eps,delsgs,ndel,delsum, 14 dimension x(-3:ntot), y(-3:ntot) 15 dimension nadj(-3:ntot,0:madj) 24 do i = -3,ntot { 50 call insrt(j,k,nadj,madj,x,y,ntot,eps,incAdj) 57 call insrt(1,j,nadj,madj,x,y,ntot,eps,incAdj) 64 call addpt(j,nadj,madj,x,y,ntot,eps,ntri,incAdj) 70 call delseg(delsgs,ndel,nadj,madj,nn,x,y,ntot,incSeg) 73 call delout(delsum,nadj,madj,x,y,ntot,nn) 75 call dirseg(dirsgs,ndir,nadj,madj,nn,x,y,ntot,rw,eps,ntri,incAdj,incSeg) [all …]
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H A D | insrt.r | 1 subroutine insrt(i,j,nadj,madj,x,y,ntot,eps,incAdj) 6 dimension nadj(-3:ntot,0:madj), x(-3:ntot), y(-3:ntot) 10 call adjchk(i,j,adj,nadj,madj,ntot) 14 call locn(i,j,kj,nadj,madj,x,y,ntot,eps) 15 call locn(j,i,ki,nadj,madj,x,y,ntot,eps) 18 call insrt1(i,j,kj,nadj,madj,ntot,incAdj) 20 call insrt1(j,i,ki,nadj,madj,ntot,incAdj)
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/dports/math/scilab/scilab-6.1.1/scilab/modules/optimization/src/fortran/ |
H A D | frdf1.f | 13 subroutine frdf1(prosca,n,ntot,ninf,kgrad, argument 17 dimension al(ntot),q(*),poids(ntot),aps(ntot),anc(ntot), 26 if(ntot.le.ninf) go to 900 31 ntot=0 37 do 150 j=1,ntot 61 ntot=nt1 62 if(ntot.le.ninf) go to 900 72 do 370 k=1,ntot 81 ntot=1 102 ntot=2
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/dports/biology/hhsuite/hh-suite-3.3.0/scripts/ |
H A D | pdbfilter.pl | 87 my $ntot=0; # total number of sequences in oldfile and infile 116 $ntot=&ReadSequences($infile,$nold); 150 my $step=($ntot>1000)*0.05+($ntot<=1000)*0.1; 164 …:%-4i Done:%3i%% DB-size:%3i%% ",$nacc,100*($nexcl+$nacc)/$ntot+0.5,100*($ntot-$nexcl)/$ntot+0.5); 168 if (!$oldfile && ($nexcl+$nacc)/$ntot>$reformat) { 171 … printf("\nReformatting search database containing %i out of %i sequences\n",$ntot-$nexcl,$ntot);} 184 if ($v>=3) {print("\n$blastpgp -i $root.tmp -d $root.db -v 1 -b 1000 -s T -z $ntot");} 185 open(BLAST,"$blastpgp -i $root.tmp -d $root.db -v 1 -b 1000 -s T -z $ntot|"); 191 …ror: format error in '$blastpgp -i $root.tmp -d $root.db -v 1 -b 1000 -s T -z $ntot|', line $.\n"); 196 …ror: format error in '$blastpgp -i $root.tmp -d $root.db -v 1 -b 1000 -s T -z $ntot|', line $.\n"); [all …]
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