/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | iodmhs_netcdf.F90 | 54 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 …]
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H A D | iodm_netcdf.F90 | 43 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 …]
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H A D | diagon.F | 15 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 …]
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H A D | m_pulay.F90 | 169 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 …]
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H A D | m_iodm_old.F | 73 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 …]
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H A D | overfsm.f90 | 27 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)
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H A D | m_fire_mixing.f | 24 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)
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H A D | kinefsm.f | 12 . 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,
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H A D | diagg.F | 8 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),
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H A D | m_broyden_mixing.f | 25 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)
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H A D | diag2g.F | 8 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)
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H A D | diag3g.F | 8 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)
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H A D | grdsam.F | 13 & 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,
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H A D | diagk_file.F | 13 $ 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),
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H A D | m_matio.F90 | 22 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)
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H A D | iodm.F | 8 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 )
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H A D | rhoofdsp.F90 | 16 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, &
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H A D | diagk.F | 8 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,
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H A D | nlefsm.f | 19 . 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),
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H A D | diag2k.F | 8 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)
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H A D | diag3k.F | 8 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)
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H A D | dhscf.F | 60 & 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 …]
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/dports/science/tinker/tinker/source/ |
H A D | kdipol.f | 36 integer maxnd 40 parameter (maxnd=1000) 44 real*8 dpl(maxnd) 48 real*8 pos(maxnd) 52 character*8 kd(maxnd)
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/dports/science/siesta/siesta-4.1.5/Util/COOP/ |
H A D | iodm_netcdf.F90 | 45 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 …]
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H A D | write_dm.f | 8 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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