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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmmm/
H A Dqmmm_check_forces.F17 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/qmmm/
H A Dqmmm_check_forces.F17 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
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/dports/science/qmcpack/qmcpack-3.11.0/src/Utilities/
H A DFairDivide.h37 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/marat/swap/
H A Dmain.f53 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/marat/swap/
H A Dmain.f53 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/marat/pdb-utils/
H A Dmain.f36 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/marat/pdb-utils/
H A Dmain.f36 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/
H A Dcompbs_2.f9029 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)
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/dports/cad/alliance/alliance/src/genlib/src/
H A Ddpgen_RF1.c100 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;
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/dports/science/elmerfem/elmerfem-release-9.0/fem/src/modules/
H A DIncompressibleNSVec.F9072 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 …]
/dports/math/R-cran-deldir/deldir/src/
H A Dswap.f2 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)
H A Dmaster.f2 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 …]
H A Dinitad.f2 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)
H A Dinsrt.f2 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)
H A Dtrifnd.f2 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)
/dports/math/R-cran-deldir/deldir/inst/SavedRatfor/
H A Dmaster.r1 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 …]
H A Dinsrt.r1 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)
H A Dinitad.r1 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)
H A Dswap.r1 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)
/dports/math/R-cran-deldir/deldir/inst/ratfor/
H A Dswap.r1 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)
H A Dinitad.r1 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)
H A Dmaster.r1 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 …]
H A Dinsrt.r1 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)
/dports/math/scilab/scilab-6.1.1/scilab/modules/optimization/src/fortran/
H A Dfrdf1.f13 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
/dports/biology/hhsuite/hh-suite-3.3.0/scripts/
H A Dpdbfilter.pl87 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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