/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | diagon.F | 15 subroutine diagon(no, nspin, maxuo, maxnh, maxnd, argument 126 . iscf, maxnd, maxnh, maxuo, maxo, nk, no, nuotot, 138 . xij(3,maxnh), qs(:), efs(nspin) 225 call diagkp( spin%H, nuo, no, nspin, maxnh, 249 $ maxnh, maxnd, 259 . maxnh, maxnd, 275 call diag2g( nuo, no, maxnh, maxnd, maxo, numh, 282 call diag2kspiral( nuo, no, maxnh, maxnd, maxo, 292 . maxnh, numh, listhptr, listh, H, S, getD, 299 call diag2k( nuo, no, maxnh, maxnd, maxo, numh, [all …]
|
H A D | setup_hamiltonian.F | 18 use sparse_matrices, only: listh, listhptr, numh, maxnh 84 do io = 1,maxnh 107 do io = 1,maxnh 117 do io = 1, maxnh 127 do io = 1, maxnh 151 do io = 1,maxnh 164 do io = 1, maxnh 203 . maxnh, maxnh, lasto, iphorb, no_u, no_l, 240 . maxnh, numh, listhptr, listh, Dscf, Datm, 241 . maxnh, H, Enaatm, Enascf, Uatm, Uscf, DUscf, DUext, [all …]
|
H A D | compute_energies.F90 | 41 use sparse_matrices, only: listh, listhptr, numh, maxnh 146 do io = 1,maxnh 157 do io = 1,maxnh 164 do io = 1,maxnh 169 do io = 1,maxnh 190 do io = 1,maxnh 201 do io = 1,maxnh 208 do io = 1,maxnh 213 do io = 1,maxnh 266 do io = 1,maxnh [all …]
|
H A D | compute_dm.F | 122 $ maxnh, numh, listhptr, listh, 153 $ maxnh, numh, listhptr, listh, H, S) 166 & no_l, maxnh, maxnh, no_u, 181 & istp, ncgmax, etol, eta, qtot, maxnh, numh, 197 & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf, 203 & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf, 212 & no_l, maxnh, maxnh, no_u, 225 & lasto, xa, maxnh, 237 call write_dmh_netcdf( no_l, maxnh, spin%H, Dold, H, Dscf ) 239 call write_dmh_netcdf( no_l, maxnh, spin%H, Dold, H, Dscf,
|
H A D | final_H_f_stress.F | 24 use sparse_matrices, only: H, S, Dscf, Escf, maxnh, xijo 114 call re_alloc(H_tmp, 1,maxnh, 1, spin%H, 138 & maxnh, maxnh, lasto, iphorb, isa, 151 & maxnh, maxnh, lasto, lastkb, iphorb, iphKB, 169 & maxnh,numh,listhptr,listh,Dscf,H_tmp(:,3:),Eso) 181 . maxnh, maxnh, lasto, iphorb, no_u, no_l, 210 & ucell, ntm, ifa, istr, maxnh, 211 & maxnh, numh, listhptr, listh, Dscf, Datm, H_tmp, 217 & lasto, iphorb, isa, maxnh, numh, listhptr, listh, 283 & maxnh, numh, listhptr, listh, H, S, Qtot,
|
H A D | overlap.f | 31 & maxnh, lasto, iphorb, isa, 59 integer, intent(in) :: maxnh, na, no, nua 61 & lasto(0:na), listh(maxnh), numh(*), 64 real(dp), intent(out) :: S(maxnh) 128 call write_dm(maxnh, no_l, 1, 132 call write_mat(maxnh, no_l, 1, 137 call write_mat(maxnh, no_l, 1,
|
H A D | mixer.F | 25 use sparse_matrices, only: maxnh, numh, listhptr, listh 67 allocate(F(maxnh,nspin_mix)) 114 call mixing( scf_mix, maxnh, nspin_mix, Xin, F, Xout) 116 call mixing( scf_mix, maxnh, nspin_mix, Xin, F, Xout, 119 call mixing( scf_mix, maxnh, nspin_mix, Xin, F, Xout, 188 call moments( 1, na_u, no_u, maxnh, numh, listhptr, 193 call mulliken( mullipop, na_u, no_u, maxnh,
|
H A D | setup_H0.F | 23 use sparse_matrices, only: listh, listhptr, numh, maxnh 102 & maxnh, maxnh, lasto, iphorb, isa, 113 & maxnh, maxnh, lasto, lastkb, iphorb, iphKB, 132 & maxnh,numh,listhptr,listh,Dscf,H_so,Eso) 145 & maxnh, numh, listhptr, listh, datm,
|
H A D | m_hs_matrix.f90 | 197 integer, intent(in) :: listh(maxnh) 198 real(dp), intent(in) :: H(maxnh) ! Hamiltonian 199 real(dp), intent(in) :: S(maxnh) ! Overlap 464 integer, intent(in) :: listh(maxnh) 466 real(dp), intent(in) :: S(maxnh) ! Overlap 730 integer, intent(in) :: listh(maxnh) 732 real(dp), intent(in) :: S(maxnh) ! Overlap 915 integer, intent(in) :: listh(maxnh) 917 real(dp), intent(in) :: S(maxnh) ! Overlap 1089 integer, intent(in) :: maxnh ! Hamiltonian size local [all …]
|
H A D | writewave.F | 394 subroutine wwave( no, spin, maxo, maxuo, maxnh, argument 462 integer maxk, maxnh, maxo, maxuo, nk, no, 463 . nuotot, indxuo(no), listh(maxnh), numh(*), 465 real(dp) ef, H(maxnh,spin%H), kpoint(3,maxk), 466 . S(maxnh), xij(3,maxnh), occtol 581 call diagg( spin%H, nuo, maxuo, maxnh, maxnh, 588 call diagk( spin%H, nuo, no, spin%spinor, maxnh, maxnh, 600 call diag2g( nuo, no, maxnh, maxnh, maxo, numh, 607 call diag2k( nuo, no, maxnh, maxnh, maxo, numh, 617 call diag3g( nuo, no, maxnh, maxnh, maxo, numh, [all …]
|
H A D | m_hsx.F | 11 subroutine write_hsx( no_u, no_s, nspin, indxuo, maxnh, argument 63 integer maxnh, no_u, no_s, nspin 65 real(dp) H(maxnh,nspin), S(maxnh), 66 . qtot, temp, xij(3,maxnh) 89 call MPI_AllReduce(maxnh,maxnhtot,1,MPI_integer,MPI_sum, 92 maxnhtot = maxnh 352 $ maxnh, numh, listhptr, listh, H, S) 384 integer maxnh, no_u, nspin 385 integer listh(maxnh), numh(*), listhptr(*) 386 real(dp) H(maxnh,nspin), S(maxnh) [all …]
|
H A D | optical.F | 9 & nspin, qspin, maxnh, numh, 83 integer maxnh, nuotot, nuo, no, nspin 84 integer indxuo(no), listh(maxnh), numh(nuo) 89 real(dp) ek(nuotot), qspin(2), H(maxnh,nspin), 90 & S(maxnh), xijo(3,*), 412 call re_alloc( aux, 1, maxnh, 1, 3, 'aux', 'optical') 437 call phirphi_opt( nua, na, nuo, no, scell, xa, maxnh, 440 do io = 1,maxnh 451 do io = 1,maxnh 484 & maxnh, numh, listhptr, listh, H, S, [all …]
|
H A D | state_init.F | 22 use sparse_matrices, only: maxnh, numh, listh, listhptr 397 call globalize_sum(maxnh,nnz) 424 maxnh = sum(numh(1:no_l)) 437 call newSparsity(sparse_pattern,no_l,no_u,maxnh, 515 call re_alloc(Dold,1,maxnh,1,spin%DM,name='Dold', 517 call re_alloc(Hold,1,maxnh,1,spin%H,name='Hold', 520 call re_alloc(Eold,1,maxnh,1,spin%EDM,name='Eold', 685 call setup_dm_netcdf_file( maxnh, no_l, spin%H, 690 call setup_dm_netcdf_file( maxnh, no_l, spin%H, 696 call setup_dmhs_netcdf_file( maxnh, no_l, spin%H, [all …]
|
H A D | bands.F | 300 . no_u, no_l,maxnh, maxk, argument 378 integer :: maxk, maxnh, no_u, no_l, nk, no_s, local 379 . indxuo(no_s), listh(maxnh), numh(no_l), 383 . H(maxnh,spin%H), kpoint(3,maxk), 384 . S(maxnh), xij(3,maxnh), occtol 472 . maxnh, maxnh, 481 call diag2k(no_l, no_s, maxnh, maxnh, no_u, 490 call diag3k(no_l, no_s, maxnh, maxnh, no_u, numh,
|
H A D | post_scf_work.F | 18 use sparse_matrices, only: Dscf, Escf, maxnh 76 & no_l, maxnh, maxnh, no_u, 86 & maxnh, numh, listhptr, listh, Escf, eta, qtots) 91 & maxnh, numh, listhptr, listh, Escf, eta, qtots, 147 call plcharge( no_s, na_s, no_u, maxnh, maxna, h_spin_dim,
|
H A D | normalize_dm.F90 | 21 use sparse_matrices, only: Dscf, Escf, maxnh, S 52 do io = 1 , maxnh 106 do io = 1 , maxnh 114 do io = 1 , maxnh
|
H A D | compute_rhog.F | 16 use sparse_matrices, only: listh, listhptr, numh, maxnh 35 real(dp), intent(in):: DM(maxnh,h_spin_dim) 65 . maxnh, numh, listhptr, listh, DM, Datm, 66 . maxnh, H, Enaatm, Enascf, Uatm, Uscf, DUscf, DUext,
|
H A D | siesta_analysis.F | 30 use sparse_matrices, only: maxnh, listh, listhptr, numh 129 call read_spmatrix(maxnh, no_l, spin%H, numh, 140 $ maxnh, numh, listhptr, listh, H, S, qtot, ef) 283 call wwave( no_s, spin, no_u, no_l, maxnh, 304 call wwave( no_s, spin, no_u, no_l, maxnh, 335 call bands( no_s, spin, no_u, no_l, maxnh, 476 & maxnh, nkpol, numh, listhptr, listh, 486 & maxnh, numh, listhptr, listh, H, S, xijo, 518 & maxnh, numh, listhptr, listh, Dscf, Datm, 519 & maxnh, H, Enaatm, Enascf, Uatm, Uscf, DUscf, DUext,
|
H A D | ksv.f | 12 . nuo, no, nspin, qspin, maxnh, 85 integer maxkpol, maxnh, nuo, nuotot, no, nspin, na 86 integer indxuo(no), listh(maxnh), numh(nuo), nkpol 90 . H(maxnh,nspin), kpol(3,maxkpol), 91 . S(maxnh), xijo(3,maxnh), 214 call re_alloc( aux, 1 , maxnh, 'aux', 'KSV_pol' ) 337 . maxnh, lasto, iphorb, isa, 356 . nuotot, maxnh, numh, listhptr, 391 . maxnh, nuotot, nocc(ispin), kint, dk, 402 . maxnh, nuotot, nocc(ispin), kint, dk,
|
H A D | detover.F | 10 . no, nuo, xij, maxnh, nuotot, nocc, 62 . nuo, maxnh, nuotot, no, nocc, 63 . listh(maxnh), listhptr(nuo), numh(nuo), indxuo(no), 69 . xij(3,maxnh), S(maxnh), Sr(maxnh),
|
H A D | diagpol.f | 9 . maxnh, numh, listhptr, listh, H, S, 58 . maxnh, nuotot, no, nspin, nuo, indxuo(no), listh(maxnh), 62 . eo(nuotot), H(maxnh,nspin), kpoint(3), S(maxnh),
|
H A D | m_writedelk.F | 11 subroutine write_delk( gamma, no_u, no_s, nspin, indxuo, maxnh, argument 63 integer maxnh, no_u, no_s, nspin 64 integer indxuo(no_s), listh(maxnh), numh(*), listhptr(*) 65 real(dp) S(maxnh), 66 . qtot, temp, xij(3,maxnh) 67 complex(dp) delkmat(maxnh) 90 call MPI_AllReduce(maxnh,maxnhtot,1,MPI_integer,MPI_sum, 93 maxnhtot = maxnh
|
H A D | compute_pw_matrix.F90 | 59 use sparse_matrices, only: maxnh ! Maximum number of orbitals 99 call re_alloc(delkmatgen, 1, nncount, 1, maxnh, & 104 call re_alloc(delkmat, 1, maxnh, &
|
/dports/science/siesta/siesta-4.1.5/Util/TS/tshs2tshs/ |
H A D | m_ts_io_version.f90 | 20 ucell, na_u, no_l, no_u, no_s, maxnh, nspin, & argument 37 integer, intent(in) :: na_u, no_l, no_u, no_s, maxnh, nspin local 41 integer, intent(in) :: listh(maxnh) 42 real(dp), intent(in) :: xij(3,maxnh) 44 real(dp), intent(in) :: H(maxnh,nspin), S(maxnh) 65 write(iu) na_u, no_u, no_s, nspin, maxnh
|
/dports/science/siesta/siesta-4.1.5/Src/Orphans/ |
H A D | compute_EKS_Harris.F90 | 26 use sparse_matrices, only: listh, listhptr, numh, maxnh 68 do io = 1,maxnh 114 maxnh, numh, listhptr, listh, Dscf, Datm, & 115 maxnh, dummy_H, Enaatm, Enascf, Uatm, Uscf, DUscf, DUext, & 132 do io = 1,maxnh
|