/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/selci/ |
H A D | orbanal.F | 11 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 …]
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H A D | conf.F | 165 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 …]
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H A D | mkindb.f | 9 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/selci/ |
H A D | orbanal.F | 11 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 …]
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H A D | conf.F | 166 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 …]
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H A D | mkindb.f | 9 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
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/dports/biology/molden/molden5.8/ |
H A D | densmat.f | 70 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 …]
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H A D | dmat.f | 8 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
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H A D | mopin.f | 127 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 …]
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H A D | extbas.f | 22 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)
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H A D | rdmaux.f | 49 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 …]
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H A D | rdgam.f | 92 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 …]
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | iowfs_netcdf.F90 | 42 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 …]
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H A D | iodm_netcdf.F90 | 56 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 …]
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H A D | iodmhs_netcdf.F90 | 60 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 …]
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/dports/science/octopus/octopus-10.5/src/hamiltonian/ |
H A D | lda_u_inc.F90 | 215 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 …]
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H A D | dft_u_noncollinear_inc.F90 | 56 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 …]
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/dports/science/octopus/octopus-10.5/src/scf/ |
H A D | lcao_inc.F90 | 145 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 …]
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/dports/science/siesta/siesta-4.1.5/Util/COOP/ |
H A D | iodm_netcdf.F90 | 56 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/ |
H A D | transmit.f90 | 88 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 …]
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/dports/science/py-OpenFermion/OpenFermion-1.3.0/docs/fqe/tutorials/ |
H A D | fqe_vs_openfermion_quadratic_hamiltonians.ipynb | 110 "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 …]
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/method/ |
H A D | Localize_method.cpp | 68 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 …]
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/dports/science/helfem/HelFEM-21461e9/src/diatomic/ |
H A D | corebasis.cpp | 171 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 …]
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/dports/science/siesta/siesta-4.1.5/Util/MPI_test/ |
H A D | m_redist.F90 | 4 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
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H A D | dist.F90 | 19 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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