/dports/science/siesta/siesta-4.1.5/Util/HSX/ |
H A D | hsx_m.f90 | 66 integer :: no_u component 119 no_u = hsx%no_u 138 allocate (hsx%numh(no_u), hsx%listhptr(no_u), hsx%listh(nh)) 224 allocate(hsx%iaorb(no_u), hsx%iphorb(no_u)) 257 no_u = hsx%no_u 367 no_u = hsx%no_u 386 allocate (hsx%numh(no_u), hsx%listhptr(no_u), hsx%listh(nh)) 488 allocate(hsx%iaorb(no_u), hsx%iphorb(no_u)) 573 do ih = 1,no_u 660 no_u = h%no_u [all …]
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H A D | iohs.F | 177 do ih = 1,no_u 191 do ih = 1,no_u 207 do ih = 1,no_u 278 do ih = 1,no_u 410 do ih = 1,no_u 439 do ih = 1,no_u 442 do ih = 1,no_u 452 do ih = 1,no_u 494 do ih=1,no_u 530 do ih = 1,no_u [all …]
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | setup_ordern_indexes.F90 | 22 integer, intent(in) :: no_l, no_u local 33 call re_alloc( nG2L, 1, no_u, 'nG2L', 'setup_ordern_indexes' ) 34 call re_alloc( nNode, 1, no_u, 'nNode', 'setup_ordern_indexes' ) 49 do Gorb = 1, no_u 67 allocate(nl2gtmp(1:no_u)) 68 nl2gtmp(1:no_u) = 0 91 counts(i) = no_u 92 displs(i) = (i-1)*no_u 114 do Lorb = 1, no_u 118 do Gorb = 1, no_u [all …]
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H A D | m_matio.F90 | 71 no_u = no_l 72 write(lun) no_u, nspin 73 write(lun) (numd(m),m=1,no_u) 74 do i = 1, no_u 78 do i = 1, no_u 107 write(lun) no_u, nspin 156 if (n_g == no_u) EXIT 168 write(lun) (numdg(m),m=1,no_u) 182 if (norbs == no_u) EXIT 254 if (n_g == no_u) EXIT [all …]
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H A D | m_ts_elec_se.F90 | 149 integer, intent(in) :: no_u, no_s local 152 complex(dp), dimension(no_u,no_u,nq), intent(inout) :: GS 181 if ( El%no_u /= El%no_used ) then 214 integer, intent(in) :: no_u, no_s local 217 complex(dp), dimension(no_u,no_u,nq), intent(inout) :: GS 287 integer, intent(in) :: no_u, no_s local 290 complex(dp), dimension(no_u,no_u,nq), intent(inout) :: GS 455 complex(dp), dimension(no_u,no_u,nq), intent(in) :: H, S, GS 510 …complex(dp), dimension(no_u,no_u,El%Bloch%B(1),El%Bloch%B(2),El%Bloch%B(3)), intent(in) :: H, S, GS 596 complex(dp), intent(in) :: A(no_u,no_u,El%Bloch%B(1),El%Bloch%B(2),El%Bloch%B(3)) [all …]
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H A D | siesta_analysis.F | 139 call pexsi_dos(no_u, no_l, spin%spinor, 271 max_n_states = no_u * 2 273 max_n_states = no_u 283 call wwave( no_s, spin, no_u, no_l, maxnh, 304 call wwave( no_s, spin, no_u, no_l, maxnh, 307 . gamma_SCF, nkpnt, kpoint, no_u, occtol) 314 call re_alloc( ebk, 1, no_u*2, 1, 1, 1, maxbk, 335 call bands( no_s, spin, no_u, no_l, maxnh, 357 & (ebk(io,1,ik)/eV,io=11,no_u*2) 368 & (ebk(io,ispin,ik)/eV,io=11,no_u) [all …]
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H A D | m_sparsity_handling.F90 | 69 integer :: no_l, no_u, n_nzs local 147 atom = (orb-1)/no_u 172 integer :: no_l, no_u, n_nzs local 185 allocate(log_r(no_u)) 300 integer :: no1, no2, no_u local 433 allocate(log_rr(no_u)) 525 integer :: no_u local 571 allocate(log_r(no_u, 2)) 716 allocate(ncol(no_u),n_ptr(no_u),col(n_nzsg)) 720 do io = 1 , no_u [all …]
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H A D | m_iodm_old.F | 117 no_u = no_l 141 if (no_u /= nb) then 195 do m = 1,no_u 236 do m = 1,no_u 358 no_u = no_l 428 do m = 1,no_u 469 do m = 1,no_u 552 no_u = no_l 570 do m = 1,no_u 612 do m = 1,no_u [all …]
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H A D | bands.F | 300 . no_u, no_l,maxnh, maxk, argument 382 real(dp) :: ef, ek(no_u,spin%spinor,maxk), 427 nhs = 2 * (2*no_u) * (2*no_l) 429 nhs = 2 * no_u*no_l 431 naux = 2*no_u*5 445 write(iu_wfs) no_u 478 . no_u, occtol, 1, no_u ) 487 . no_u, occtol, 1, no_u ) 496 . no_u, occtol, 1, no_u ) 526 do io = 1, no_u [all …]
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H A D | m_hsx.F | 118 do ih = 1,no_u 147 do ih = 1,no_u 160 do ih = 1,no_u 199 do ih=1,no_u 232 do ih = 1,no_u 417 write(iu,*) no_u, no_u, maxnhtot 425 do ih = 1,no_u 455 do ih = 1,no_u 470 do ih = 1,no_u 516 do ih=1,no_u [all …]
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H A D | m_ts_io.F90 | 71 call ts_read_TSHS_opt_nc(TSHS,na_u=na_u,no_u=no_u,no_s=no_s, & 100 if ( present(no_u) ) no_u = lno_u 196 if ( present(no_u) ) & 422 if ( present(no_u) ) & 855 no_u = all_I(2) 897 do i = 1 , no_u 915 do i = 2 , no_u 920 call newSparsity(sp,no_u,no_u, & 953 do i = 1 , no_u 1111 no_u = all_I(2) [all …]
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H A D | compute_dm.F | 23 use atomlist, only: qa, lasto, no_u, no_s, indxuo, 117 if (no_s /= no_u) call die( 121 call pexsi_solver(iscf, no_u, no_l, spin%spinor, 152 call write_hs_formatted(no_u, spin%H, 166 & no_l, maxnh, maxnh, no_u, 170 & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, 179 call ordern(usesavelwf, ioptlwf, na_u, no_u, no_l, lasto, 195 if ( no_u == no_s ) then ! Not using an auxiliary supercell 212 & no_l, maxnh, maxnh, no_u, 216 & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, [all …]
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H A D | ordern.F | 21 subroutine ordern(usesavelwf,ioptlwf,natoms,no_u,no_l, argument 108 . no_u, no_l, nhmax, nspin 180 call re_alloc(numc,1,no_u,name='numc') 181 call re_alloc(numcold,1,no_u,name='numcold') 182 call re_alloc(ncG2L,1,no_u,name='ncG2L') 183 call re_alloc(ncL2G,1,no_u,name='ncL2G') 184 call re_alloc(ncP2T,1,no_u,name='ncP2T') 185 call re_alloc(ncT2P,1,no_u,name='ncT2P') 191 call re_alloc(aux,1,2,1,no_u,name='aux') 342 call setglobalise(no_u,no_l,no_cl,nhmax,numh, [all …]
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H A D | diag2kp.F90 | 120 real(dp), intent(inout) :: qo(no_u*spin%spinor,nk), eo(no_u*spin%spinor,nk) 135 complex(dp), intent(inout), target :: Hk(2,no_u,2,no_u), Sk(2,no_u,2,no_u) 136 complex(dp), intent(inout) :: psi(2,no_u,no_u*2) 160 no_u2 = no_u * 2 185 do io = 1, no_u 316 do io = 1, no_u 321 do jo = 1, no_u 342 do io = 1, no_u 344 jo = modp(g_col(ind), no_u) 380 do io = 1, no_u [all …]
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H A D | m_iodm.F90 | 55 integer :: iu, five(5), no_u, nspin, ierr local 102 no_u = five(1) 108 allocate(gncol(no_u)) 113 call io_read_Sp(iu, no_u, sp, trim(fn), gncol=gncol, Bcast=Bcast) 115 call io_read_Sp(iu, no_u, sp, trim(fn), dit=dit, gncol=gncol) 156 integer :: no_u, nspin local 164 call attach(sp, nrows_g=no_u) 175 write(iu) no_u, nspin, nsc 179 allocate(gncol(no_u))
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H A D | diagonalizeHk.F90 | 99 use atomlist, only: no_u ! Number of orbitals in unit cell 203 nhs = 2 * no_u * no_l 204 npsi = 2 * no_u * no_l 211 call re_alloc( epsilon, 1, no_u, name='epsilon', routine='diagonalizeHk' ) 229 & 1, no_u, & 254 call order_index( no_l, no_u, nincbands ) 272 call diagpol( ispin, nspin, no_l, no_s, no_u, & 294 call reordpsi( coeffs(1:no_u,1:nincbands_loc,ik), psi, no_l, & 295 no_u, numbands(ispin), nincbands_loc )
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H A D | m_handle_sparse.F90 | 519 integer :: no_u, no_l local 544 if ( no_u /= i ) & 595 o_ind = out_index(o_is * no_u + ucorb(i_col(i_ind), no_u)) 638 integer :: no_u, no_l local 662 if ( no_u /= i ) & 713 o_ind = out_index(o_is * no_u + ucorb(i_col(i_ind), no_u)) 776 integer :: no_u, no_l local 870 integer :: no_u, no_l local 991 integer :: no_u, no_l local 1070 col(ind) = ucorb(col(ind), no_u) + new_is * no_u [all …]
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H A D | diag3kp.F90 | 120 real(dp), intent(inout) :: qo(no_u*spin%spinor,nk), eo(no_u*spin%spinor,nk) 135 complex(dp), intent(inout), target :: Hk(2,no_u,2,no_u), Sk(2,no_u,2,no_u) 136 complex(dp), intent(inout) :: psi(2,no_u,no_u*2) 159 no_u2 = no_u * 2 184 do io = 1, no_u 314 do io = 1, no_u 319 do jo = 1, no_u 340 do io = 1, no_u 342 jo = modp(g_col(ind), no_u) 380 do io = 1, no_u [all …]
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/dports/science/siesta/siesta-4.1.5/Util/SpPivot/ |
H A D | pvtsp.F90 | 48 integer :: no_u, na_u variable 231 call attach(sp_uc, nrows_g = no_u, & 242 call rgn_range(pvt,1,no_u) 247 do i_arg = 1 , no_u * 50 249 o1 = 1 + floor(r * real(no_u)) 280 write(*,'(2(tr1,i0),tr1,a)') no_u , (n_nzs - no_u)/2,'001' 282 write(*,'(2(tr1,i0))') no_u , (n_nzs - no_u)/2 287 do io = 1 , no_u 350 read(iu) no_u, i 359 no_u = five(2) [all …]
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/dports/science/siesta/siesta-4.1.5/Util/COOP/ |
H A D | io_hs.f90 | 34 no_u = nao 48 allocate(indxuo(no_u)) 50 do i=1,no_u 69 do io=1,no_u 79 do io=2,no_u 82 if (listhptr(no_u)+numh(no_u).gt.nh) STOP "nh overflow in HS" 84 do io=1,no_u 94 do io=1,no_u 106 do io=1,no_u 125 do io=1,no_u [all …]
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H A D | fat.f90 | 216 allocate(za(no_u), zc(no_u), zn(no_u), zl(no_u), zx(no_u), zz(no_u)) 244 allocate(orb_mask(no_u,2,ncbmx)) 245 allocate (koc(ncbmx,2,no_u)) 286 do io=1,no_u 337 allocate(ref_mask(no_u)) 340 do io=1, no_u 362 allocate(wf(4,1:no_u)) 366 allocate(wf(1,1:no_u)) 369 allocate(wf(2,1:no_u)) 372 allocate (mask2(1:no_u)) [all …]
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/dports/science/siesta/siesta-4.1.5/Util/DensityMatrix/ |
H A D | dmUnblock.F90 | 110 read(1,iostat=iostat) no_u, nspin 112 no_u, nspin 121 no_u, nspin, blocksize 138 nsize = min(blocksize,no_u-norbs) 142 if (norbs == no_u) EXIT 152 norbs_g = min(blocksize,no_u-n_g) 162 if (n_g == no_u) EXIT 169 norbs_g = min(blocksize,no_u-n_g) 179 if (n_g == no_u) EXIT
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H A D | dmbs2dm.F90 | 106 read(1,iostat=iostat) no_u, nspin 107 print *, "It looks like a classic file with Norbs, nspin: ", no_u, nspin 126 nsize = min(blocksize,no_u-norbs) 130 if (norbs == no_u) EXIT 140 norbs_g = min(blocksize,no_u-n_g) 150 if (n_g == no_u) EXIT 157 norbs_g = min(blocksize,no_u-n_g) 167 if (n_g == no_u) EXIT
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/dports/science/siesta/siesta-4.1.5/Util/Projections/ |
H A D | orbmol_proj.f90 | 263 if ( no_u /= n_basis_sys ) then 270 allocate( numh(no_u), listhptr(no_u)) 282 do i = 1, no_u 285 nnz = sum(numh(1:no_u)) 288 do ih = 2,no_u 293 do ih = 1,no_u 300 do i = 1, no_u 308 do ih = 1,no_u 317 do ih = 1,no_u 341 allocate(wf(1,1:no_u)) [all …]
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/dports/science/siesta/siesta-4.1.5/Util/TS/TBtrans/ |
H A D | m_tbt_dH.F90 | 80 subroutine init_dH_options( no_u ) argument 83 integer, intent(in) :: no_u local 95 if ( use_dH ) call check_consecutive(no_u) 101 subroutine check_consecutive( no_u ) argument 112 integer, intent(in) :: no_u local 130 call read_delta_Sp(dH, no_u, sp) 136 do io = 1, no_u
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