Cleaned m_filter.f90 routine
The filtering used an ancient diagonalization routine of rdiag which forced the use of the overlap matrix, however the implementation always used a diagonal basis in which case there was never a need for S. This plus removal of redundant matrices have been implemented. The dtrsm call has been removed since S was always diagonal. This commit introduces no code changes other than clean-ups.
This commit is contained in:
Nick Papior
parent
cb00aa4540
commit
1b68cad480
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@ -815,7 +815,7 @@ m_efield.o: precision.o siesta_cml.o siesta_geom.o sys.o units.o
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m_energies.o: precision.o
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m_eo.o: precision.o
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m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
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m_filter.o: bessph.o precision.o radfft.o sorting.o sys.o
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m_filter.o: bessph.o precision.o radfft.o sys.o
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m_fire.o: parallel.o precision.o
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m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
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m_fire_para.o: m_mpi_utils.o parallel.o precision.o
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11
Src/atom.F
11
Src/atom.F
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@ -2364,7 +2364,7 @@ C
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call filter(l=0,nr=nrcore,r=rofi(1:nrcore),
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. f=chcore(1:nrcore),
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. kc=sqrt(kmax2),
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. norm_opt=0,n_eigen=n_eigen)
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. norm_opt=0)
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!Store chcore*r2
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do ir=2,nrval
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@ -3787,7 +3787,6 @@ C
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. dlt, d, dn, norm(nsemx),
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. kmax, kmax_tol, etol, paoFilterFactor,
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. spln_min
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integer :: n_eigen
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real(dp),allocatable,dimension(:) :: forb !filtered orbital
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logical :: filterOrbitals
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logical :: new_split_code, fix_split_table, split_tail_norm
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@ -4290,7 +4289,7 @@ C
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endif
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call filter(l=l,nr=nrc,r=rofi(1:nrc),f=forb(1:nrc),
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. kc=kmax,norm_opt=2,n_eigen=n_eigen)
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. kc=kmax,norm_opt=2)
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filter_cutoff_orbitals =
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. max(filter_cutoff_orbitals,kmax**2)
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@ -5380,7 +5379,6 @@ C
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. nrc,ir, l, ncocc
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real(dp), allocatable :: ve_backup(:)
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integer n_eigen
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do ir=1,nrval
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rho(ir)=0.0d0
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@ -5515,7 +5513,7 @@ C
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. kmax2,' Ry'
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call filter(l=0,nr=nVna,r=rofi(1:nVna),
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. f=Ve(1:nVna),kc=sqrt(kmax2),
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. norm_opt=0,n_eigen=n_eigen)
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. norm_opt=0)
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deallocate(ve_backup)
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endif
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@ -5696,7 +5694,6 @@ C
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logical :: fix_split_table
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logical :: old_style_pol
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real(dp):: kmax, kmax_tol, etol, paoFilterFactor, spln_min
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integer :: n_eigen
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real(dp),allocatable,dimension(:) :: forb !filtered orbital
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old_style_pol = fdf_boolean('PAO.OldStylePolorbs',.true.)
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@ -5944,7 +5941,7 @@ C
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call filter(l=l+1,nr=nrc,r=rofi(1:nrc),
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. f=forb(1:nrc),
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. kc=kmax,norm_opt=2,n_eigen=n_eigen)
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. kc=kmax,norm_opt=2)
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filter_cutoff_orbitals = max(filter_cutoff_orbitals,
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. kmax**2)
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167
Src/m_filter.f90
167
Src/m_filter.f90
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@ -25,8 +25,6 @@
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! USED module routines:
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! use m_bessph, only bessph ! Spherical bessel functions
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! use m_radfft, only radfft ! Radial fast Fourier transform
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! use sorting, only order ! Orders a vector by increasing values
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! use sorting, only ordix ! Index of a vector by increasing values
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!
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!******************************************************************************
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!! subroutine filter( l, nr, r, f, kc, norm_opt, n_eigen )
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@ -71,8 +69,6 @@ MODULE m_filter
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! Used module routines (presently contained within the module, to be moved out):
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USE m_bessph, only: bessph ! Spherical bessel functions
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USE m_radfft, only: radfft ! Radial fast Fourier transform
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USE sorting, only: order ! Orders a vector by increasing values
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USE sorting, only: ordix ! Index of a vector by increasing values
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implicit none
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@ -96,8 +92,6 @@ PRIVATE ! Nothing is declared public beyond this point
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! real(dp),parameter:: k2mix = 1.e-6_dp ! Mix weight of k2 in 'Hamiltonian'
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real(dp),parameter:: k2mix = 0.10_dp ! Mix weight of k2 in 'Hamiltonian'
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real(dp), save :: kc_needed = 0.0_dp
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CONTAINS
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!------------------------------------------------------------------------------
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@ -194,16 +188,15 @@ subroutine filter( l, nr, r, f, kc, norm_opt, n_eigen)
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integer, intent(out), optional :: n_eigen ! Number of eigenvectors of the filtering kernel
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! Internal variables and arrays
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integer :: i, ierror, ij, ij1, ij2, ik, ir, n, nj, m
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integer :: i, ij, ij1, ij2, ik, ir, n, nj, m
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real(dp):: cij, dk, dkr, dr, f0norm, fg, fnorm, jl0, jl1, jl2, &
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k, k4j1(0:nmesh), kmesh(0:nmesh), kr, kr0, kr1, kr2, &
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pi, rc, rmesh(0:nmesh)
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! k, k4j1(0:nmesh), kmesh(0:2*nmesh), kr, kr0, kr1, kr2, &
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! pi, rc, rmesh(0:2*nmesh)
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integer, allocatable:: indx(:)
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real(dp),allocatable:: aux(:), c(:,:), e(:), fm(:), g(:,:), gr(:,:), &
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h(:,:), jl(:,:), jlk(:,:), jlnorm(:), jlr(:), &
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kj(:), s(:,:)
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kj(:)
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! Fix number of basis Bessel functions by empirical rule
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pi = acos(-1._dp)
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@ -221,9 +214,9 @@ subroutine filter( l, nr, r, f, kc, norm_opt, n_eigen)
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! Allocate arrays
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allocate( aux(n), c(n,n), e(n), fm(0:nmesh), &
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g(0:nmesh,n), gr(nr,n), h(n,n), indx(n), &
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jl(0:nmesh,n), jlk(0:nmesh,n), jlnorm(n), jlr(n), kj(n), s(n,n) )
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! jl(0:nmesh,n), jlk(0:2*nmesh,n), jlnorm(n), jlr(n), kj(n), s(n,n) )
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g(0:nmesh,n), gr(nr,n), h(n,n), &
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jl(0:nmesh,n), jlk(0:nmesh,n), jlnorm(n), jlr(n), kj(n) )
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! jl(0:nmesh,n), jlk(0:2*nmesh,n), jlnorm(n), jlr(n), kj(n) )
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! Find roots of spherical Bessel functions
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dkr = pi/2 ! Safe enough not to miss any root
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@ -312,12 +305,8 @@ subroutine filter( l, nr, r, f, kc, norm_opt, n_eigen)
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end do
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! Initialize unity overlap matrix to call rdiag
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s = 0
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forall(i=1:n) s(i,i) = 1
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! Diagonalize 'Hamiltonian'
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call filter_rdiag( h, s, n, n, n, e, c, n, 0, ierror )
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call filter_rdiag( h, n, e, c )
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! Subtract mixing weight of total kinetic energy from 'Hamiltonian'
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! do ij = 1,n
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@ -401,7 +390,7 @@ subroutine filter( l, nr, r, f, kc, norm_opt, n_eigen)
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end if
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! Deallocate arrays
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deallocate( aux, c, e, fm, g, gr, h, indx, jl, jlk, jlnorm, jlr, kj, s )
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deallocate( aux, c, e, fm, g, gr, h, jl, jlk, jlnorm, jlr, kj )
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end subroutine filter
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@ -429,14 +418,13 @@ subroutine gen_filteret( l, nr, maxfilteret, r, f, kc, norm_opt, nfilteret, filt
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integer, intent(out) :: nfilteret ! Number of filterets created
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! Internal variables and arrays
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integer :: i, ierror, ij, ij1, ij2, ik, ir, n, nj, m, j
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integer :: i, ij, ij1, ij2, ik, ir, n, nj, m
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real(dp):: cij, dk, dkr, dr, f0norm, fnorm, fg, jl0, jl1, jl2, &
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k, k4j1(0:nmesh), kmesh(0:nmesh), kr, kr0, kr1, kr2, &
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pi, rc, rmesh(0:nmesh), co1
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integer, allocatable:: indx(:)
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real(dp),allocatable:: aux(:), c(:,:), e(:), fm(:), g(:,:), gr(:,:), &
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h(:,:), jl(:,:), jlk(:,:), jlnorm(:), jlr(:), &
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kj(:), s(:,:), filtertmp(:,:)
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kj(:), filtertmp(:,:)
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! Fix number of basis Bessel functions by empirical rule
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pi = acos(-1._dp)
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@ -452,8 +440,8 @@ subroutine gen_filteret( l, nr, maxfilteret, r, f, kc, norm_opt, nfilteret, filt
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end do
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! Allocate arrays
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allocate( aux(n), c(n,n), e(n), fm(0:nmesh), g(0:nmesh,n), gr(nr,n), h(n,n), indx(n), &
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jl(0:nmesh,n), jlk(0:nmesh,n), jlnorm(n), jlr(n), kj(n), s(n,n) )
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allocate( aux(n), c(n,n), e(n), fm(0:nmesh), g(0:nmesh,n), gr(nr,n), h(n,n), &
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jl(0:nmesh,n), jlk(0:nmesh,n), jlnorm(n), jlr(n), kj(n) )
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allocate( filtertmp(nr,maxfilteret) )
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! Find roots of spherical Bessel functions
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@ -536,12 +524,8 @@ subroutine gen_filteret( l, nr, maxfilteret, r, f, kc, norm_opt, nfilteret, filt
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h(ij,ij) = (1-k2mix) * h(ij,ij) + k2mix * kj(ij)**2
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end do
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! Initialize unity overlap matrix to call rdiag
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s = 0
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forall(i=1:n) s(i,i) = 1
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! Diagonalize 'Hamiltonian'
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call filter_rdiag( h, s, n, n, n, e, c, n, 0, ierror )
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call filter_rdiag( h, n, e, c )
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! Find how many eigenvalues are within filter tolerance
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m = 0
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@ -618,7 +602,7 @@ subroutine gen_filteret( l, nr, maxfilteret, r, f, kc, norm_opt, nfilteret, filt
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! Deallocate arrays
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deallocate( filtertmp )
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deallocate( aux, c, e, fm, g, gr, h, indx, jl, jlk, jlnorm, jlr, kj, s )
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deallocate( aux, c, e, fm, g, gr, h, jl, jlk, jlnorm, jlr, kj )
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end subroutine gen_filteret
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@ -643,14 +627,13 @@ subroutine gen_pol_filteret( l, nr, maxfilteret, r, kc, nfilteret, filteret )
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integer, intent(out) :: nfilteret ! Number of filterets created
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! Internal variables and arrays
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integer :: i, ierror, ij, ij1, ij2, ik, ir, n, nj, m, j
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real(dp):: cij, dk, dkr, dr, f0norm, fnorm, fg, jl0, jl1, jl2, &
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integer :: i, ij, ij1, ij2, ik, ir, n, nj, m
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real(dp):: cij, dk, dkr, dr, jl0, jl1, jl2, &
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k, k4j1(0:nmesh), kmesh(0:nmesh), kr, kr0, kr1, kr2, &
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pi, rc, rmesh(0:nmesh)
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integer, allocatable:: indx(:)
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real(dp),allocatable:: c(:,:), e(:), g(:,:), gr(:,:), &
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h(:,:), jl(:,:), jlk(:,:), jlnorm(:), jlr(:), &
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kj(:), s(:,:)
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kj(:)
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! Fix number of basis Bessel functions by empirical rule
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pi = acos(-1._dp)
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@ -666,8 +649,8 @@ subroutine gen_pol_filteret( l, nr, maxfilteret, r, kc, nfilteret, filteret )
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end do
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! Allocate arrays
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allocate( c(n,n), e(n), g(0:nmesh,n), gr(nr,n), h(n,n), indx(n), &
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jl(0:nmesh,n), jlk(0:nmesh,n), jlnorm(n), jlr(n), kj(n), s(n,n) )
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allocate( c(n,n), e(n), g(0:nmesh,n), gr(nr,n), h(n,n), &
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jl(0:nmesh,n), jlk(0:nmesh,n), jlnorm(n), jlr(n), kj(n) )
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! Find roots of spherical Bessel functions
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dkr = pi/2 ! Safe enough not to miss any root
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@ -749,12 +732,8 @@ subroutine gen_pol_filteret( l, nr, maxfilteret, r, kc, nfilteret, filteret )
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h(ij,ij) = (1-k2mix) * h(ij,ij) + k2mix * kj(ij)**2
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end do
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! Initialize unity overlap matrix to call rdiag
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s = 0
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forall(i=1:n) s(i,i) = 1
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! Diagonalize 'Hamiltonian'
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call filter_rdiag( h, s, n, n, n, e, c, n, 0, ierror )
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call filter_rdiag( h, n, e, c )
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! Find how many eigenvalues are within filter tolerance
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m = 0
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@ -786,7 +765,7 @@ subroutine gen_pol_filteret( l, nr, maxfilteret, r, kc, nfilteret, filteret )
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endif
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! Deallocate arrays
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deallocate( c, e, g, gr, h, indx, jl, jlk, jlnorm, jlr, kj, s )
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deallocate( c, e, g, gr, h, jl, jlk, jlnorm, jlr, kj )
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end subroutine gen_pol_filteret
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@ -877,61 +856,39 @@ end subroutine gen_pol_filteret
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! Written by G.Fabricius and J.Soler, March 1998
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! Rewritten by Julian Gale, August 2004
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! ************************** INPUT ******************************************
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! real*8 H(nml,nm) : Symmetric H matrix
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! real*8 S(nml,nm) : Symmetric S matrix
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! real*8 H(n,n) : Symmetric H matrix
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! integer n : Order of the generalized system
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! integer nm : Right hand dimension of H and S matrices
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! integer nml : Left hand dimension of H and S matrices
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! which is greater than or equal to nm
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! integer neigvec : No. of eigenvectors to calculate
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! integer iscf : SCF cycle
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! ************************** OUTPUT *****************************************
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! real*8 w(nml) : Eigenvalues
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! real*8 Z(nml,nm) : Eigenvectors
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! integer ierror : Flag indicating success code for routine
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! : 0 = success
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! : -1 = repeat call as memory is increased
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! : 1 = fatal error
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! real*8 w(n) : Eigenvalues
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! real*8 Z(n,n) : Eigenvectors
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! ***************************************************************************
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subroutine filter_rdiag(H,S,n,nm,nml,w,Z,neigvec,iscf,ierror)
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subroutine filter_rdiag(H,n,w,Z)
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! Modules
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use precision
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use sys, only : die
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use sys, only : die
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implicit none
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! Passed variables
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integer :: ierror
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integer :: iscf
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integer :: n
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integer :: neigvec
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integer :: nm
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integer :: nml
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real(dp) :: H(nml,nm)
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real(dp) :: S(nml,nm)
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real(dp) :: w(nml)
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real(dp) :: Z(nml,nm)
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integer :: n
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real(dp) :: H(n,n)
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real(dp) :: w(n)
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real(dp) :: Z(n,n)
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! Local variables
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character :: jobz
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character :: range
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integer :: ilaenv
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integer :: info
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integer :: liwork
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integer :: lwork
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integer :: nb
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integer :: neigok
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real(dp) :: vl
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real(dp) :: vu
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! Local variables
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integer :: ilaenv
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integer :: info
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integer :: liwork, lwork
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integer :: nb
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integer :: neigok
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real(dp) :: vl, vu
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real(dp), parameter :: abstol = 1.0e-8_dp
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real(dp), parameter :: orfac = 1.0e-3_dp
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real(dp), parameter :: zero = 0.0_dp
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real(dp), parameter :: one = 1.0_dp
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real(dp), parameter :: MemoryFactor = 1.5_dp
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real(dp), parameter :: abstol = 1.0e-8_dp
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real(dp), parameter :: orfac = 1.0e-3_dp
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real(dp), parameter :: MemoryFactor = 1.5_dp
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integer, allocatable :: ifail(:), iwork(:)
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real(dp),allocatable :: work(:)
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@ -940,31 +897,22 @@ end subroutine gen_pol_filteret
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! Setup *
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!****************************************************************************
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! Initialise error flag
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ierror = 0
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! Trap n=1 case, which is not handled correctly otherwise (JMS 2011/07/19)
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if (n==1) then
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if ( n == 1 ) then
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w(:) = 0._dp
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w(1) = H(1,1) / S(1,1)
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w(1) = H(1,1)
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Z(:,:) = 0._dp
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Z(1,1) = 1._dp / sqrt(S(1,1))
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goto 1000 ! exit point
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Z(1,1) = 1._dp
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return
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end if
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! vl and vu are not currently used, but they must be initialized
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vl = 0
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vu = n
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! Set general Lapack parameters
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if (neigvec.gt.0) then
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jobz = 'V'
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range = 'A'
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else
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jobz = 'N'
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||||
range = 'A'
|
||||
endif
|
||||
|
||||
! Calculate memory requirements
|
||||
nb = ilaenv(1,'DSYTRD','U',n,-1,-1,-1)
|
||||
lwork = max(8*n,(nb+3)*n)
|
||||
|
|
@ -981,12 +929,11 @@ end subroutine gen_pol_filteret
|
|||
!****************************************************************************
|
||||
! Solve standard eigenvalue problem *
|
||||
!****************************************************************************
|
||||
call dsyevx(jobz,range,'U',n,H,n,vl,vu,1,neigvec,abstol, &
|
||||
call dsyevx('V','A','U',n,H,n,vl,vu,1,n,abstol, &
|
||||
neigok,w,Z,n,work,lwork,iwork,ifail,info)
|
||||
|
||||
! Check error flag
|
||||
if (info.ne.0) then
|
||||
ierror = 1
|
||||
if (info.lt.0) then
|
||||
call die('Illegal argument to standard eigensolver')
|
||||
elseif (info.gt.0) then
|
||||
|
|
@ -997,37 +944,19 @@ end subroutine gen_pol_filteret
|
|||
call die('Failure to converge standard eigenproblem')
|
||||
endif
|
||||
endif
|
||||
if (neigok.lt.neigvec) then
|
||||
if (neigok.lt.n) then
|
||||
call die('Insufficient eigenvalues converged in filter_rdiag')
|
||||
endif
|
||||
|
||||
!****************************************************************************
|
||||
! Back transformation *
|
||||
!****************************************************************************
|
||||
if (neigvec.gt.0) then
|
||||
call dtrsm('Left','U','N','Non-unit',n,neigvec,one,S,n,Z,n)
|
||||
endif
|
||||
if (info.ne.0) then
|
||||
call die('Error in back transformation in filter_rdiag')
|
||||
endif
|
||||
|
||||
!***************************************************************************
|
||||
! Clean up *
|
||||
!***************************************************************************
|
||||
|
||||
! Common exit point
|
||||
999 continue
|
||||
|
||||
! Deallocate workspace arrays
|
||||
deallocate( work )
|
||||
deallocate( iwork )
|
||||
deallocate( ifail )
|
||||
|
||||
! Exit point, excluding deallocations
|
||||
1000 continue
|
||||
|
||||
return
|
||||
|
||||
end subroutine filter_rdiag
|
||||
|
||||
END MODULE m_filter
|
||||
|
|
|
|||
|
|
@ -267,7 +267,7 @@ initatom.o: old_atmfuncs.o precision.o pseudopotential.o
|
|||
initparallel.o: alloc.o class_OrbitalDistribution.o domain_decom.o local_sys.o
|
||||
initparallel.o: parallel.o parallelsubs.o precision.o siesta_options.o
|
||||
initparallel.o: sparse_matrices.o spatial.o
|
||||
io.o: local_sys.o
|
||||
io.o: m_io.o
|
||||
iocg.o: files.o local_sys.o precision.o
|
||||
iodm.o: alloc.o files.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
iodm_netcdf.o: alloc.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
|
|
@ -330,7 +330,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -341,7 +341,7 @@ initatom.o: old_atmfuncs.o precision.o pseudopotential.o
|
|||
initparallel.o: alloc.o class_OrbitalDistribution.o domain_decom.o local_sys.o
|
||||
initparallel.o: parallel.o parallelsubs.o precision.o siesta_options.o
|
||||
initparallel.o: sparse_matrices.o spatial.o
|
||||
io.o: local_sys.o
|
||||
io.o: m_io.o
|
||||
iocg.o: files.o local_sys.o precision.o
|
||||
iodm.o: alloc.o files.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
iodm_netcdf.o: alloc.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
|
|
@ -404,7 +404,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -331,7 +331,7 @@ initatom.o: old_atmfuncs.o precision.o pseudopotential.o
|
|||
initparallel.o: alloc.o class_OrbitalDistribution.o domain_decom.o local_sys.o
|
||||
initparallel.o: parallel.o parallelsubs.o precision.o siesta_options.o
|
||||
initparallel.o: sparse_matrices.o spatial.o
|
||||
io.o: local_sys.o
|
||||
io.o: m_io.o
|
||||
iocg.o: files.o local_sys.o precision.o
|
||||
iodm.o: alloc.o files.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
iodm_netcdf.o: alloc.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
|
|
@ -394,7 +394,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -332,7 +332,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -335,7 +335,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -354,7 +354,7 @@ initatom.o: old_atmfuncs.o precision.o pseudopotential.o
|
|||
initparallel.o: alloc.o class_OrbitalDistribution.o domain_decom.o local_sys.o
|
||||
initparallel.o: parallel.o parallelsubs.o precision.o siesta_options.o
|
||||
initparallel.o: sparse_matrices.o spatial.o
|
||||
io.o: local_sys.o
|
||||
io.o: m_io.o
|
||||
iocg.o: files.o local_sys.o precision.o
|
||||
iodm.o: alloc.o files.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
iodm_netcdf.o: alloc.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
|
|
@ -417,7 +417,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -283,7 +283,7 @@ initatom.o: old_atmfuncs.o precision.o pseudopotential.o
|
|||
initparallel.o: alloc.o class_OrbitalDistribution.o domain_decom.o local_sys.o
|
||||
initparallel.o: parallel.o parallelsubs.o precision.o siesta_options.o
|
||||
initparallel.o: sparse_matrices.o spatial.o
|
||||
io.o: local_sys.o
|
||||
io.o: m_io.o
|
||||
iocg.o: files.o local_sys.o precision.o
|
||||
iodm.o: alloc.o files.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
iodm_netcdf.o: alloc.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
|
|
@ -346,7 +346,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -539,7 +539,7 @@ initatom.o: old_atmfuncs.o precision.o pseudopotential.o
|
|||
initparallel.o: alloc.o class_OrbitalDistribution.o domain_decom.o local_sys.o
|
||||
initparallel.o: parallel.o parallelsubs.o precision.o siesta_options.o
|
||||
initparallel.o: sparse_matrices.o spatial.o
|
||||
io.o: local_sys.o
|
||||
io.o: m_io.o
|
||||
iocg.o: files.o local_sys.o precision.o
|
||||
iodm.o: alloc.o files.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
iodm_netcdf.o: alloc.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
|
|
@ -602,7 +602,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -276,7 +276,7 @@ initatom.o: old_atmfuncs.o precision.o pseudopotential.o
|
|||
initparallel.o: alloc.o class_OrbitalDistribution.o domain_decom.o local_sys.o
|
||||
initparallel.o: parallel.o parallelsubs.o precision.o siesta_options.o
|
||||
initparallel.o: sparse_matrices.o spatial.o
|
||||
io.o: local_sys.o
|
||||
io.o: m_io.o
|
||||
iocg.o: files.o local_sys.o precision.o
|
||||
iodm.o: alloc.o files.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
iodm_netcdf.o: alloc.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
|
|
@ -339,7 +339,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -342,7 +342,7 @@ initatom.o: old_atmfuncs.o precision.o pseudopotential.o
|
|||
initparallel.o: alloc.o class_OrbitalDistribution.o domain_decom.o local_sys.o
|
||||
initparallel.o: parallel.o parallelsubs.o precision.o siesta_options.o
|
||||
initparallel.o: sparse_matrices.o spatial.o
|
||||
io.o: local_sys.o
|
||||
io.o: m_io.o
|
||||
iocg.o: files.o local_sys.o precision.o
|
||||
iodm.o: alloc.o files.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
iodm_netcdf.o: alloc.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
|
|
@ -405,7 +405,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -302,7 +302,7 @@ initatom.o: old_atmfuncs.o precision.o pseudopotential.o
|
|||
initparallel.o: alloc.o class_OrbitalDistribution.o domain_decom.o local_sys.o
|
||||
initparallel.o: parallel.o parallelsubs.o precision.o siesta_options.o
|
||||
initparallel.o: sparse_matrices.o spatial.o
|
||||
io.o: local_sys.o
|
||||
io.o: m_io.o
|
||||
iocg.o: files.o local_sys.o precision.o
|
||||
iodm.o: alloc.o files.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
iodm_netcdf.o: alloc.o local_sys.o parallel.o parallelsubs.o precision.o
|
||||
|
|
@ -365,7 +365,7 @@ m_efield.o: parallel.o precision.o siesta_cml.o siesta_geom.o units.o
|
|||
m_energies.o: precision.o
|
||||
m_eo.o: precision.o
|
||||
m_exp_coord.o: files.o m_os.o parallel.o precision.o units.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o sorting.o
|
||||
m_filter.o: bessph.o local_sys.o precision.o radfft.o
|
||||
m_fire.o: parallel.o precision.o
|
||||
m_fire_mixing.o: alloc.o m_fire_para.o m_mpi_utils.o parallel.o precision.o
|
||||
m_fire_para.o: m_mpi_utils.o parallel.o precision.o
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
siesta-4.1--945
|
||||
siesta-4.1--946
|
||||
|
|
|
|||
Loading…
Reference in New Issue