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/dports/science/siesta/siesta-4.1.5/Src/
H A Diodmhs_netcdf.F9054 integer, intent(in) :: listd(maxnd)
56 real(dp), intent(in) :: overlap_matrix(maxnd)
96 nnzs = maxnd
230 call MPI_Send(listd(1:maxnd),maxnd,MPI_integer,0,BNode,MPI_Comm_World,mpierror)
268 … call MPI_Send(overlap_matrix(1:maxnd),maxnd,MPI_double_precision,0,tag,MPI_Comm_World,mpierror)
347 nnzs = maxnd
404 … call MPI_Send(dmin(1:maxnd,ispin),maxnd,MPI_double_precision,0,tag,MPI_Comm_World,mpierror)
438 … call MPI_Send(h(1:maxnd,ispin),maxnd,MPI_double_precision,0,tag,MPI_Comm_World,mpierror)
472 … call MPI_Send(dmout(1:maxnd,ispin),maxnd,MPI_double_precision,0,tag,MPI_Comm_World,mpierror)
490 count = (/maxnd, nspin, 1 /) ))
[all …]
H A Diodm_netcdf.F9043 integer, intent(in) :: maxnd ! First dimension of listd and dm local
52 integer, intent(in) :: listd(maxnd)
87 call mpi_gather(maxnd,1,MPI_Integer, nnzs_node(:) ,1,MPI_integer,0,MPI_Comm_World, mpierror)
95 nnzs = maxnd
202 listd_buf(1:nnzs_node(0)) = listd(1:maxnd) ! Could do with pointer
222 call MPI_Send(listd(1:maxnd),maxnd,MPI_integer,0,BNode,MPI_Comm_World,mpierror)
296 nnzs = maxnd
328 dm_buf(1:nnzs_node(0)) = dm(1:maxnd,ispin) ! Could do with pointer
350 … call MPI_Send(dm(1:maxnd,ispin),maxnd,MPI_double_precision,0,ispin,MPI_Comm_World,mpierror)
365 call check( nf90_put_var(ncid, dm_id, dm(1:maxnd,1:nspin), &
[all …]
H A Ddiagon.F15 subroutine diagon(no, nspin, maxuo, maxnh, maxnd, argument
126 . iscf, maxnd, maxnh, maxuo, maxo, nk, no, nuotot,
134 . Dnew(maxnd,size(H,2)), e1, e2, ef, Enew(:,:),
226 . maxnd, maxo, numh,
249 $ maxnh, maxnd,
259 . maxnh, maxnd,
275 call diag2g( nuo, no, maxnh, maxnd, maxo, numh,
282 call diag2kspiral( nuo, no, maxnh, maxnd, maxo,
299 call diag2k( nuo, no, maxnh, maxnd, maxo, numh,
309 call diag3g( nuo, no, maxnh, maxnd, maxo, numh,
[all …]
H A Dm_pulay.F90169 real(dp), intent(inout) :: dmnew(maxnd,nspin),dmold(maxnd,nspin)
233 do ind = 1 , maxnd
516 dmnew(1:maxnd,1:nspin) = 0._dp
520 res1 => savedm (i0+1:i0+maxnd)
521 res2 => saveres(i0+1:i0+maxnd)
522 i0 = i0 + maxnd
525 do ind = 1 , maxnd
532 dmold(1:maxnd,1:nspin) = dmnew(1:maxnd,1:nspin)
554 do ind = 1 , maxnd
588 i0 = i0 + maxnd
[all …]
H A Dm_iodm_old.F73 integer, intent(out) :: maxnd
171 maxnd = 0
175 maxnd = maxnd + numdg(ml)
287 subroutine read_dm ( maxnd, no_l, nspin, numd, argument
312 integer, intent(in) :: maxnd
318 integer, intent(out) :: listd(maxnd)
319 real(dp), intent(out) :: dm(maxnd, nspin)
521 subroutine write_dm (maxnd, no_l, nspin, argument
524 integer, intent(in) :: maxnd
529 integer, intent(in) :: listd(maxnd)
[all …]
H A Doverfsm.f9027 lasto, iphorb, isa, maxnd, numd, listdptr, listd, & argument
62 integer, intent(in) :: maxnd local
63 integer, intent(in) :: listd(maxnd), numd(no_l), listdptr(no_l)
67 real(dp), intent(in) :: scell(3,3), Escf(maxnd,spin%EDM), rmaxo, xa(3,na_s)
H A Dm_fire_mixing.f24 subroutine fire_mixing(iscf,mix_scf1,nbasis,maxnd,numd, argument
54 integer, intent(in) :: iscf,maxnd,nbasis,nspin,nkick
58 real(dp), intent(inout) :: dmnew(maxnd,nspin),
59 $ dmold(maxnd,nspin)
H A Dkinefsm.f12 . maxnh, maxnd, lasto, iphorb, isa,
72 integer :: maxnd, maxnh, na, no, nspin, nua
76 . listd(maxnd), listh(maxnh), numd(*), numh(*), listdptr(*),
80 . scell(3,3), Dscf(maxnd,nspin), Ekin,
H A Ddiagg.F8 subroutine diagg( h_spin_dim, nuo, maxuo, maxnh, maxnd, argument
107 & iscf, maxnd, maxnh, maxuo, maxo, nuo, nuotot,
112 & listd(maxnd), numd(nuo), listdptr(nuo)
115 & Dnew(maxnd,h_spin_dim), e1, e2, ef, Enew(maxnd,e_spin_dim),
H A Dm_broyden_mixing.f25 subroutine broyden_mixing(iscf,mix_scf1,nbasis,maxnd,numd, argument
56 integer, intent(in) :: iscf,maxnd,nbasis,nspin,nkick
60 real(dp), intent(inout) :: dmnew(maxnd,nspin),
61 $ dmold(maxnd,nspin)
H A Ddiag2g.F8 subroutine diag2g( nuo, no, maxnh, maxnd, maxo, argument
95 integer maxo, maxuo, maxnd, maxnh
99 integer listd(maxnd), numd(nuo), listdptr(nuo)
101 real(dp) Dnew(maxnd,4), e1, e2, ef, Enew(maxnd,4)
H A Ddiag3g.F8 subroutine diag3g( nuo, no, maxnh, maxnd, maxo, argument
90 integer maxo, maxnd, maxnh
94 integer listd(maxnd), numd(nuo), listdptr(nuo)
96 real(dp) Dnew(maxnd,8), e1, e2, ef, Enew(maxnd,4)
H A Dgrdsam.F13 & cell, ntm, ifa, istr, maxnd,
107 integer maxnh, maxnd, na, norb, nspin,
308 & maxnd, numh, listhptr, listh, Dscf, Datm,
383 & maxnd, numh, listhptr, listh, datm,
389 & maxnd, numh, listhptr, listh, Dscf, Datm,
530 & maxnd, numh, listhptr, listh, datm,
H A Ddiagk_file.F13 $ maxnh, maxnd,
117 integer maxnd, maxnh, maxspn, maxo, nk, no,
120 . listd(maxnd), numd(nuo), listhptr(nuo),
122 real(dp) Dnew(maxnd,nspin),
123 . e1, e2, ef, efs(nspin), Enew(maxnd,nspin),
H A Dm_matio.F9022 subroutine write_mat (maxnd, no_l, nspin, & argument
34 integer, intent(in) :: maxnd local
39 integer, intent(in) :: listd(maxnd)
40 real(dp), intent(in) :: mat(maxnd,nspin)
H A Diodm.F8 subroutine iodm( task, maxnd, nbasis, nspin, numd, argument
48 integer, intent(in) :: maxnd
54 integer, intent(inout) :: listd(maxnd)
55 real(dp), intent(inout) :: dm(maxnd, nspin)
219 call chkdim( 'iodm', 'maxnd', maxnd, ndmax, 1 )
H A Drhoofdsp.F9016 subroutine rhoofdsp( no, nml, nmpl, maxnd, numd, listdptr, & argument
65 no, nml(3), nmpl, nspin, maxnd, nuo, nuotot, iaorb(*), & local
66 iphorb(*), isa(*), numd(nuo), listdptr(nuo), listd(maxnd)
70 real(dp) :: Dscf(maxnd,nspin), q(3)
143 call matrixOtoM( maxnd, numd, listdptr, maxndl, nuo, &
H A Ddiagk.F8 subroutine diagk( h_spin_dim, nuo, no, maxspn, maxnh, maxnd, argument
118 integer maxnd, maxnh, maxspn, maxo, nk, no,
122 . listd(maxnd), numd(nuo), listhptr(nuo),
124 real(dp) Dnew(maxnd,h_spin_dim),
126 . Enew(maxnd,e_spin_dim), Entropy,
H A Dnlefsm.f19 . maxnh, maxnd, lasto, lastkb, iphorb,
87 . maxnh, na, maxnd, nspin, nua
91 . lasto(0:na), lastkb(0:na), listd(maxnd), listh(maxnh),
94 real(dp), intent(in) :: scell(3,3), Dscf(maxnd,nspin),
H A Ddiag2k.F8 subroutine diag2k( nuo, no, maxnh, maxnd, maxo, argument
108 integer maxuo, maxnd, maxnh, maxo, nk, no, nuo, nuotot, iscf
111 integer listh(maxnh), listd(maxnd)
114 real(dp) Dnew(maxnd,4), Enew(maxnd,4), H(maxnh,4), S(maxnh)
H A Ddiag3k.F8 subroutine diag3k( nuo, no, maxnh, maxnd, maxo, argument
106 integer maxuo, maxnd, maxnh, maxo, nk, no, nuo, nuotot, iscf
109 integer listh(maxnh), listd(maxnd)
112 real(dp) Dnew(maxnd,8), Enew(maxnd,4), H(maxnh,8), S(maxnh)
H A Ddhscf.F60 & maxnd, numd, listdptr, listd, datm,
122 & indxua(na), mscell(3,3), maxnd,
517 & filesOut, maxnd, numd,
687 & maxnd, maxnh, nua, na, norb, nspin, nuo, nuotot,
928 call rhoofd( norb, nmpl, maxnd, numd, listdptr, listd,
1662 call vmat( norb, nmpl, dvol, spin, Vscf_par, maxnd,
1805 & maxnd, numd, listdptr, listd, Dscf, datm,
1907 subroutine delk_wrapper(isigneikr, norb, maxnd, argument
1923 & norb, nuo, nuotot, maxnd,
1926 & listdptr(nuo), listd(maxnd)
[all …]
/dports/science/tinker/tinker/source/
H A Dkdipol.f36 integer maxnd
40 parameter (maxnd=1000)
44 real*8 dpl(maxnd)
48 real*8 pos(maxnd)
52 character*8 kd(maxnd)
/dports/science/siesta/siesta-4.1.5/Util/COOP/
H A Diodm_netcdf.F9045 integer, intent(in) :: maxnd ! First dimension of listd and dm local
54 integer, intent(in) :: listd(maxnd)
82 call mpi_gather(maxnd,1,MPI_Integer, nnzs_node(:) ,1,MPI_integer,0,MPI_Comm_World, mpierror)
90 nnzs = maxnd
183 listd_buf(1:nnzs_node(0)) = listd(1:maxnd) ! Could do with pointer
203 call MPI_Send(listd(1:maxnd),maxnd,MPI_integer,0,BNode,MPI_Comm_World,mpierror)
271 nnzs = maxnd
303 dm_buf(1:nnzs_node(0)) = dm(1:maxnd,ispin) ! Could do with pointer
325 … call MPI_Send(dm(1:maxnd,ispin),maxnd,MPI_double_precision,0,ispin,MPI_Comm_World,mpierror)
340 call check( nf90_put_var(ncid, dm_id, dm(1:maxnd,1:nspin), &
[all …]
H A Dwrite_dm.f8 subroutine iodm( task, maxnd, nbasis, nspin, numd, argument
50 integer, intent(in) :: maxnd
56 integer, intent(inout) :: listd(maxnd)
57 real(dp), intent(inout) :: dm(maxnd, nspin)
212 dim_err = ( maxnd .lt. ndmax )
218 . 'iodm: maxnd =', maxnd,' must be at least =', ndmax

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