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version 5.10 spin and mass, minor bugs
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@jlm785
jlm785 committed Dec 19, 2023
1 parent 7831e66 commit 1571545
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147 changes: 147 additions & 0 deletions Src/ALFA/diag_improve_psi_spin.f90
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!------------------------------------------------------------!
! This file is distributed as part of the cpw2000 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the cpw2000 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! !
! The webpage of the cpw2000 code is not yet written !
! !
! The cpw2000 code is hosted on GitHub: !
! !
! https://github.com/jlm785/cpw2000 !
!------------------------------------------------------------!

!> Iterative diagonalization of the spin-hamiltonian.
!> starting from the non-spin wave-functions.
!> First it does 1st order perturbation theory,
!> then does jacobi-ritz iteration
!>
!> \author José Luís Martins
!> \version 5.09
!> \date 18 December 2023.
!> \copyright GNU Public License v2

subroutine diag_improve_psi_spin(rkpt, mtxd, neig, njac, nritz, tol, &
ei, psi, &
ei_pert, ei_sp, psi_sp, hpsi_sp, &
ng, kgv, &
ekpg, isort, vscr_sp, kmscr, nsp, &
nqnl, delqnl, vkb, nkb, &
ntype, natom, rat, adot, &
mxdtyp, mxdatm, mxdlqp, mxddim, mxdbnd, mxdgve, mxdscr, mxdnsp)


! Written 18 December 2023 from early out_mass_berry code. JLM


implicit none

integer, parameter :: REAL64 = selected_real_kind(12)

! input

integer, intent(in) :: mxdtyp !< array dimension of types of atoms
integer, intent(in) :: mxdatm !< array dimension of number of atoms of a given type
integer, intent(in) :: mxdlqp !< array dimension for local potential
integer, intent(in) :: mxddim !< array dimension of plane-waves
integer, intent(in) :: mxdbnd !< array dimension for the number of bands
integer, intent(in) :: mxdgve !< array dimension of G-space vectors
integer, intent(in) :: mxdscr !< array dimension of vscr_sp
integer, intent(in) :: mxdnsp !< array dimension for number of spin components (1,2,4)

real(REAL64), intent(in) :: rkpt(3) !< k-point reciprocal lattice coordinates
integer, intent(in) :: mtxd !< wavefunction dimension
integer, intent(in) :: neig !< number of eigenvectors (without spin)

integer, intent(in) :: njac !< number of jacobi iterations
integer, intent(in) :: nritz !< number of ritz iterations
! real(REAL64), intent(in) :: epsdeg !< two eigenvalues are considered quasi degenerate if |e_i - e_j| < eps
real(REAL64), intent(in) :: tol !< criteria for convergence

real(REAL64), intent(in) :: ei(mxdbnd) !< eigenvalues without spin
complex(REAL64), intent(in) :: psi(mxddim,mxdbnd) !< eigenvectors without spin

integer, intent(in) :: ng !< size of g-space
integer, intent(in) :: kgv(3,mxdgve) !< G-vectors in reciprocal lattice coordinates

real(REAL64), intent(in) :: ekpg(mxddim) !< length of k+g-vector of row/column i
integer, intent(in) :: isort(mxddim) !< g-vector associated with row/column i of hamiltonian

real(REAL64), intent(in) :: vscr_sp(mxdscr,mxdnsp) !< screened potential in the fft real space mesh
integer, intent(in) :: kmscr(7) !< max value of kgv(i,n) used for the potential fft mesh
integer, intent(in) :: nsp !< number of spin components ox xc-potential (1,2,4)

integer, intent(in) :: nqnl(mxdtyp) !< number of points for pseudo interpolation for atom k
real(REAL64), intent(in) :: delqnl(mxdtyp) !< step used in the pseudo interpolation for atom k
real(REAL64), intent(in) :: vkb(-2:mxdlqp,0:3,-1:1,mxdtyp) !< (1/q**l) * KB nonlocal pseudo. for atom k, ang. mom. l. normalized to vcell, hartree
integer, intent(in) :: nkb(0:3,-1:1,mxdtyp) !< KB pseudo. normalization for atom k, ang. mom. l

integer, intent(in) :: ntype !< number of types of atoms
integer, intent(in) :: natom(mxdtyp) !< number of atoms of type i
real(REAL64), intent(in) :: rat(3,mxdatm,mxdtyp) !< lattice coordinates of atom j of type i
real(REAL64), intent(in) :: adot(3,3) !< metric in real space

! output

real(REAL64), intent(out) :: ei_pert(2*mxdbnd) !< spin-orbit eigenvalues by perturbation theory
real(REAL64), intent(out) :: ei_sp(2*mxdbnd) !< spin-orbit eigenvalues
complex(REAL64), intent(out) :: psi_sp(2*mxddim,2*mxdbnd) !< vectors in the spin-orbit form | psi_sp >
complex(REAL64), intent(out) :: hpsi_sp(2*mxddim,2*mxdbnd) !< H | psi_sp >

! allocatable local arrays

complex(REAL64), allocatable :: anlsp(:,:)
real(REAL64), allocatable :: xnlkbsp(:)

! main local variables

integer :: mxdanl ! array dimension of number of projectors
integer :: mxdasp ! array dimension of number of projectors with spin-orbit
integer :: nanl ! half of number of projectors without spin
integer :: nanlso, nanlsp ! number of projectors witn spin

integer :: nout

logical :: lnewanl ! indicates that anlsp has been recalculated (not used in default implementation)


lnewanl = .TRUE.

call spin_orbit_perturb(rkpt, mtxd, isort, &
neig, psi, ei, ei_pert, psi_sp, lnewanl, &
ng, kgv, &
nqnl, delqnl, vkb, nkb, &
ntype, natom, rat, adot, &
mxdtyp, mxdatm, mxdlqp, mxddim, mxdbnd, mxdgve)

call size_proj_nl_kb(ntype, natom, nkb, nanl, nanlso, nanlsp, &
mxdtyp)

mxdanl = nanl
mxdasp = nanlsp

allocate(anlsp(2*mxddim,mxdasp))
allocate(xnlkbsp(mxdasp))

call proj_nl_kb_so_c16(rkpt, mtxd, isort, &
nanlsp, &
ng, kgv, &
nqnl, delqnl, vkb, nkb, &
ntype, natom, rat, adot, &
anlsp, xnlkbsp, &
mxdtyp, mxdatm, mxdlqp, mxddim, mxdasp, mxdgve)

call diag_jacobi_ritz_spin_c16(mtxd, 2*neig, ei_sp, &
psi_sp, hpsi_sp, nout, &
njac, nritz, tol, &
ng, kgv, &
ekpg, isort, vscr_sp, kmscr, nsp, &
anlsp, xnlkbsp, nanlsp, lnewanl, &
mxddim, 2*mxdbnd, mxdasp, mxdgve, mxdscr, mxdnsp)

deallocate(anlsp)
deallocate(xnlkbsp)

return

end subroutine diag_improve_psi_spin
6 changes: 5 additions & 1 deletion Src/ALFA/diag_jacobi_iter_spin_c16.f90
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Expand Up @@ -97,11 +97,11 @@ subroutine diag_jacobi_iter_spin_c16(mtxd, neig, psi_sp, hpsi_sp, njac, &

integer :: n, j


allocate(eg(mxdbnd))
allocate(xerror(2*mxddim,mxdbnd))
allocate(hxerror(2*mxddim,mxdbnd))


! apply H to initial eigenvectors

call hk_psi_spin_c16(mtxd, neig, psi_sp, hpsi_sp, lnewanl, &
Expand Down Expand Up @@ -156,6 +156,10 @@ subroutine diag_jacobi_iter_spin_c16(mtxd, neig, psi_sp, hpsi_sp, njac, &

enddo

deallocate(eg)
deallocate(xerror)
deallocate(hxerror)

return

end subroutine diag_jacobi_iter_spin_c16
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