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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/selci/
H A Dorbanal.F11 integer map(norbs)
21 call ifill(norbs, 0, npres, 1)
25 do i = 1, norbs
41 do i = 1, norbs
66 integer norbs
67 integer map(norbs)
89 integer norbs local
90 integer iocc(norbs)
91 integer map(norbs)
96 n4 = norbs/4
[all …]
H A Dconf.F165 do i = 1, norbs
186 do i = 1, norbs
261 do i = 1, norbs
288 do i = 1, norbs
325 if (norbs.le.0)
398 do 21 k = 1,norbs
520 do 20 j = 1,norbs
571 dimension ioccrf(norbs,nref),ixstak(0:norbs+1,nref)
580 do 20 i = 1,norbs
631 do 70 i = 1,norbs
[all …]
H A Dmkindb.f9 subroutine selci_mkindb(norbs, iocc, indbar, listd, lists, ns, nd) argument
14 integer norbs !< [Input] The number of orbitals
15 integer iocc(norbs) !< [Input] The occupation of each orbital
19 integer indbar(norbs) !< [Output] One more than the number of
22 integer lists(norbs) !< [Output] Ordered list of singly occupied
24 integer listd(norbs) !< [Output] Ordered list of doubly occupied
39 do 10 i = 1,norbs
/dports/science/nwchem-data/nwchem-7.0.2-release/src/selci/
H A Dorbanal.F11 integer map(norbs)
21 call ifill(norbs, 0, npres, 1)
25 do i = 1, norbs
41 do i = 1, norbs
66 integer norbs
67 integer map(norbs)
89 integer norbs local
90 integer iocc(norbs)
91 integer map(norbs)
96 n4 = norbs/4
[all …]
H A Dconf.F166 do i = 1, norbs
187 do i = 1, norbs
262 do i = 1, norbs
289 do i = 1, norbs
326 if (norbs.le.0)
399 do 21 k = 1,norbs
521 do 20 j = 1,norbs
572 dimension ioccrf(norbs,nref),ixstak(0:norbs+1,nref)
581 do 20 i = 1,norbs
632 do 70 i = 1,norbs
[all …]
H A Dmkindb.f9 subroutine selci_mkindb(norbs, iocc, indbar, listd, lists, ns, nd) argument
14 integer norbs !< [Input] The number of orbitals
15 integer iocc(norbs) !< [Input] The occupation of each orbital
19 integer indbar(norbs) !< [Output] One more than the number of
22 integer lists(norbs) !< [Output] Ordered list of singly occupied
24 integer listd(norbs) !< [Output] Ordered list of doubly occupied
39 do 10 i = 1,norbs
/dports/biology/molden/molden5.8/
H A Ddensmat.f70 do i=1,norbs
96 call prev(vectrs,norbs,norbs,mxorb)
106 call prev(p,norbs,norbs,mxorb)
114 do i=1,norbs
145 read(line,'(45x,i5)') norbs
150 read(line,'(38x,i5)') norbs
163 do i=1,norbs
184 if (idebug.eq.1) call prev(v,norbs,norbs,mxorb)
185 call dmato(v,pop,norbs,p)
187 if (idebug.eq.1) call prev(p,norbs,norbs,norbs)
[all …]
H A Ddmat.f8 common /moldat/ natoms, norbs, nelecs, nat(numatm) local
15 do i=1,norbs
16 do j=i,norbs
18 do k=1,norbs
41 subroutine dmato(v,pop,norbs,p) argument
48 do i=1,norbs
49 do j=i,norbs
51 do k=1,norbs
54 p((i-1)*norbs+j) = sum
55 p((j-1)*norbs+i) = sum
H A Dmopin.f127 linear = norbs*norbs
134 & ((p((i-1)*mxorb+j),j=1,norbs),i=1,norbs)
141 & ((p((i-1)*mxorb+j),j=1,norbs),i=1,norbs)
166 do i=1,norbs
183 ncols = norbs
211 do i=1,norbs
356 do i=1,norbs
359 do j=1,norbs
368 do j=1,norbs
374 do i=1,norbs
[all …]
H A Dextbas.f22 read (99,'(i4,i10)',err=100) icharge,norbs
24 eborbs(num) = norbs
26 do i=1,norbs
27 read (99,'(6f15.10)',err=100) (pbas(i,j,num),j=1,norbs)
58 common /moldat/ natoms, norbs, nelecs,nat(numatm)
70 do i=1,norbs
71 do j=1,norbs
133 do j=ix+idavje+1,norbs
146 call prev(q,norbs,norbs,mxorb)
153 call prev(p,norbs,norbs,mxorb)
H A Drdmaux.f49 norbs = 0
284 linear = (norbs*(norbs+1))/2
323 call rsp(vectrs,norbs,norbs,psi,p)
325 do i=1,norbs
329 do i=1,norbs
354 n10 = norbs*norbs / 10
355 if (norbs*norbs.gt.n10*10) n10 = n10 + 1
437 do i=1,norbs
498 do i=1,norbs
517 n10 = norbs*norbs / 10
[all …]
H A Drdgam.f92 do i=1,norbs
113 if (norbs .gt. mxorb) then
135 ncols = norbs
141 ncols = norbs
147 ncols = norbs
195 ncols = min0(nocc+5,norbs)
216 ncols = min0(nocc+5,norbs)
227 ncolb = min0(nocb+5,norbs)
249 ncols = min0(nocc+5,norbs)
256 ncolb = min0(nocb+5,norbs)
[all …]
/dports/science/siesta/siesta-4.1.5/Src/
H A Diowfs_netcdf.F9042 integer, intent(in) :: norbs ! Number of atomic orbitals local
106 psi_buf(1:2,1:norbs) = psi(1:2,1:norbs,ivec_local) ! Could do with pointer
111 call check( nf90_put_var(ncid,wf_id,psi_buf(1:2,1:norbs), &
113 count=(/2, norbs, 1, 1, 1 /) ) )
117 call MPI_Send(psi(1,1,ivec_local),2*norbs, &
131 call check( nf90_put_var(ncid, wf_id, psi(1:2,1:norbs,ivec), &
133 count = (/2, norbs, 1, 1, 1 /) ))
172 call check( nf90_get_var(ncid, wf_id, psi_aux(1:2,1:norbs), &
174 count = (/2, norbs, 1, 1, 1 /) ))
198 call check( nf90_get_var(ncid, wf_id, psi_block(1:2,1:norbs,1:nvecs), &
[all …]
H A Diodm_netcdf.F9056 integer :: norbs, nnzs local
83 norbs = sum(norbs_node(0:Nodes-1))
94 norbs = nbasis
134 if (norbs /= no_s) then
179 call check( nf90_put_var(ncid,numd_id,numd_global(1:norbs),count=(/norbs/)))
183 do iog=2,norbs
191 call check( nf90_put_var(ncid,numd_id,numd,count=(/norbs/)))
237 if (norbs /= no_s) then
289 norbs = sum(norbs_node(0:Nodes-1))
295 norbs = nbasis
[all …]
H A Diodmhs_netcdf.F9060 integer :: norbs, nnzs local
89 norbs = sum(norbs_node(0:Nodes-1))
95 norbs = nbasis
140 if (norbs /= no_s) then
187 call check( nf90_put_var(ncid,numd_id,numd_global(1:norbs),count=(/norbs/)))
191 do iog=2,norbs
199 call check( nf90_put_var(ncid,numd_id,numd,count=(/norbs/)))
287 if (norbs /= no_s) then
340 norbs = sum(norbs_node(0:Nodes-1))
346 norbs = nbasis
[all …]
/dports/science/octopus/octopus-10.5/src/hamiltonian/
H A Dlda_u_inc.F90215 norbs = os%norbs
237 norbs = os%norbs
285 norbs = os%norbs
495 norbs = this%orbsets(ios)%norbs
550 norbs = this%orbsets(ios)%norbs
768 norbs = this%orbsets(ios)%norbs
1071 ntodo= ntodo + ((norbs+1)*norbs/2)*((norbs+1)*norbs/2+1)/2
1079 norbs = os%norbs
1191 norbs = this%orbsets(1)%norbs
1192 ntodo= ntodo + ((norbs+1)*norbs/2)*((norbs+1)*norbs/2+1)/2
[all …]
H A Ddft_u_noncollinear_inc.F9056 norbs = this%orbsets(ios)%norbs
65 norbs = os%norbs
73 do ist = 1, norbs
75 do jst = 1, norbs
90 do kst = 1, norbs
158 norbs = this%orbsets(ios)%norbs
164 if(norbs > 1) then
166 do im = 1, norbs
167 do imp = 1,norbs
168 do impp = 1, norbs
[all …]
/dports/science/octopus/octopus-10.5/src/scf/
H A Dlcao_inc.F90145 SAFE_ALLOCATE(hamilt(1:this%norbs, 1:this%norbs, kstart:kend))
146 SAFE_ALLOCATE(overlap(1:this%norbs, 1:this%norbs, 1:spin_channels))
149 maxmtxel = this%norbs * (this%norbs + 1)/2
169 do n1 = 1, this%norbs
525 SAFE_ALLOCATE(hamiltonian(1:this%norbs, 1:this%norbs))
526 SAFE_ALLOCATE(overlap(1:this%norbs, 1:this%norbs))
704 SAFE_ALLOCATE(evec(1:this%norbs, 1:this%norbs))
1054 … n = this%norbs, a = hamiltonian(1, 1), lda = this%norbs, b = overlap(1, 1), ldb = this%norbs, &
1062 … n = this%norbs, a = hamiltonian(1, 1), lda = this%norbs, b = overlap(1, 1), ldb = this%norbs, &
1077 … n = this%norbs, a = hamiltonian(1, 1), lda = this%norbs, b = overlap(1, 1), ldb = this%norbs, &
[all …]
/dports/science/siesta/siesta-4.1.5/Util/COOP/
H A Diodm_netcdf.F9056 integer :: norbs, nnzs local
78 norbs = sum(norbs_node(0:Nodes-1))
89 norbs = nbasis
115 if (norbs /= no_s) then
160 call check( nf90_put_var(ncid,numd_id,numd_global(1:norbs),count=(/norbs/)))
164 do iog=2,norbs
172 call check( nf90_put_var(ncid,numd_id,numd,count=(/norbs/)))
218 if (norbs /= no_s) then
264 norbs = sum(norbs_node(0:Nodes-1))
270 norbs = nbasis
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/
H A Dtransmit.f9088 allocate( zps_nc( norbs*npol, norbs*npol ) )
90 allocate( zps( norbs, norbs ) )
96 do iorb=1, norbs
97 do iorb1=1, norbs
141 do iorb=1, norbs*npol
163 do iorb=1, norbs*npol
175 do iorb1=1, norbs*npol
193 amat(4*n2d+npol*norbs+ig,2*n2d+npol*norbs+n)= &
202 amat(4*n2d+npol*(norbs+nocrosl)+ig,3*n2d+npol*(norbs+nocrosl)+n)= &
256 ir = 2*n2d + npol*norbs
[all …]
/dports/science/py-OpenFermion/OpenFermion-1.3.0/docs/fqe/tutorials/
H A Dfqe_vs_openfermion_quadratic_hamiltonians.ipynb110 "norbs = 4\n",
155 "fqe_wfn = fqe.Wavefunction([[norbs // 2, norbs//2, norbs]])\n",
156 "hf_wf = np.zeros((int(binom(norbs, norbs // 2)), 1), dtype=np.complex128)\n",
159 " raw_data={(norbs//2, norbs//2): hf_wf})\n",
179 "fqe_wfn = fqe.Wavefunction([[norbs // 2, norbs//2, norbs]])\n",
180 "hf_wf = np.zeros((int(binom(norbs, norbs // 2)), 1), dtype=np.complex128)\n",
183 " raw_data={(norbs//2, norbs//2): hf_wf})\n",
266 "initial_opdm = np.diag([1] * (norbs//2) + [0] * (norbs//2))\n",
325 "fqe_wfn = fqe.Wavefunction([[norbs // 2, norbs // 2, norbs]])\n",
326 "hf_wf = np.zeros((int(binom(norbs, norbs // 2)), 1),\n",
[all …]
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/method/
H A DLocalize_method.cpp68 norbs=orbs.GetSize(); in read()
75 norbs=orbs.GetSize(); in read()
85 if(dummy>3*norbs) in read()
331 Array2 <doublevar> overlap_total(norbs,norbs); //full overlap matrix in run()
339 overlap_ma_R_all(i).Resize(norbs,norbs); in run()
373 if(norbs<=0) in run()
424 for(int k=0; k<norbs; k++){ in run()
438 for(int k=0; k<norbs; k++){ in run()
450 for(int k=0; k<norbs; k++){ in run()
495 Array2 <doublevar> gevecs(norbs,norbs); in run()
[all …]
/dports/science/helfem/HelFEM-21461e9/src/diatomic/
H A Dcorebasis.cpp171 std::vector<int> norbs(4); in main() local
172 num_orbs(Z1, Z2, norbs[0], norbs[1], norbs[2], norbs[3]); in main()
173 for(size_t m=norbs.size()-1;m<norbs.size();m--) in main()
174 if(norbs[m]==0) in main()
175 norbs.erase(norbs.begin()+m); in main()
194 arma::ivec lmgrid(norbs.size()); in main()
199 std::vector<bool> init(norbs.size(),true); in main()
211 for(size_t m=norbs.size()-1;m<norbs.size();m--) { in main()
218 if(m<norbs.size()-1) { in main()
235 … Rrms2, Rbond, poly, Nquad, Nelem, Rmax, lmmax, igrid, zexp, Ez, Qzz, Bz, norbs[m], E, Nrad, Nang,… in main()
[all …]
/dports/science/siesta/siesta-4.1.5/Util/MPI_test/
H A Dm_redist.F904 subroutine redistribute(norbs,m1,dist1,m2,dist2,mpi_comm) argument
13 integer, intent(in) :: norbs local
48 m2%no_l = num_local_elements(dist2,norbs,myrank2)
111 allocate(p1(norbs),p2(norbs),isrc(norbs),idst(norbs))
116 do io = 1, norbs
122 if ((norbs < 1000) .or. (mod(io,12) == 0)) then
137 do io = 2, norbs
156 do io = 2, norbs
H A Ddist.F9019 integer :: nprocs1, nprocs2, bs, pbs, norbs, io, ncomms variable
45 read *, norbs
51 call MPI_Bcast(norbs,1,mpi_integer,0,MPI_COMM_WORLD,ierr)
72 pbs = norbs/nprocs2
85 m1%norbs = norbs
86 m1%no_l = num_local_elements(dist1,norbs,myrank1)
90 m1%numcols(io) = x*(0.4*norbs) + 1
96 m1%cols(j) = x*norbs + 1
100 call redistribute(norbs,m1,dist1,m2,dist2,mpi_comm_world)

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