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/dports/science/siesta/siesta-4.1.5/Util/HSX/
H A Dhsx_m.f9066 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 …]
H A Diohs.F177 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 …]
/dports/science/siesta/siesta-4.1.5/Src/
H A Dsetup_ordern_indexes.F9022 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 …]
H A Dm_matio.F9071 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 …]
H A Dm_ts_elec_se.F90149 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 …]
H A Dsiesta_analysis.F139 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 …]
H A Dm_sparsity_handling.F9069 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 …]
H A Dm_iodm_old.F117 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 …]
H A Dbands.F300 . 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 …]
H A Dm_hsx.F118 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 …]
H A Dm_ts_io.F9071 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 …]
H A Dcompute_dm.F23 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 …]
H A Dordern.F21 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 …]
H A Ddiag2kp.F90120 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 …]
H A Dm_iodm.F9055 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))
H A DdiagonalizeHk.F9099 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 )
H A Dm_handle_sparse.F90519 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 …]
H A Ddiag3kp.F90120 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 …]
/dports/science/siesta/siesta-4.1.5/Util/SpPivot/
H A Dpvtsp.F9048 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 …]
/dports/science/siesta/siesta-4.1.5/Util/COOP/
H A Dio_hs.f9034 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 …]
H A Dfat.f90216 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 …]
/dports/science/siesta/siesta-4.1.5/Util/DensityMatrix/
H A DdmUnblock.F90110 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
H A Ddmbs2dm.F90106 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
/dports/science/siesta/siesta-4.1.5/Util/Projections/
H A Dorbmol_proj.f90263 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 …]
/dports/science/siesta/siesta-4.1.5/Util/TS/TBtrans/
H A Dm_tbt_dH.F9080 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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