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/dports/science/siesta/siesta-4.1.5/Src/
H A Ddiagon.F15 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 Dsetup_hamiltonian.F18 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 Dcompute_energies.F9041 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 Dcompute_dm.F122 $ 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 Dfinal_H_f_stress.F24 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 Doverlap.f31 & 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 Dmixer.F25 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 Dsetup_H0.F23 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 Dm_hs_matrix.f90197 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 Dwritewave.F394 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 Dm_hsx.F11 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 Doptical.F9 & 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 Dstate_init.F22 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 Dbands.F300 . 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 Dpost_scf_work.F18 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 Dnormalize_dm.F9021 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 Dcompute_rhog.F16 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 Dsiesta_analysis.F30 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 Dksv.f12 . 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 Ddetover.F10 . 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 Ddiagpol.f9 . 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 Dm_writedelk.F11 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 Dcompute_pw_matrix.F9059 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 Dm_ts_io_version.f9020 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 Dcompute_EKS_Harris.F9026 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

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