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arrays.F90
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! Module for all dynamic arrays.
! Contains routines for allocation and deallocation.
module mod_arrays
use mod_const, only: DP
implicit none
public
! TODO: Stop this madness, put everything into Traj_Data derived type
! and then create type(Traj_Data) :: trajectory. trajectory_prev
! (to implement adaptive time step for SH)
! will require some refactor (i.e. everywhere where we import mod_arrays)
real(DP), allocatable :: x(:, :), y(:, :), z(:, :)
real(DP), allocatable :: x_old(:, :), y_old(:, :), z_old(:, :)
real(DP), allocatable :: amt(:, :), amg(:, :)
! "classical" forces
real(DP), allocatable :: fxc(:, :), fyc(:, :), fzc(:, :)
real(DP), allocatable :: fxc_old(:, :), fyc_old(:, :), fzc_old(:, :)
! "quantum" forces for PIMD
real(DP), allocatable :: fxq(:, :), fyq(:, :), fzq(:, :)
real(DP), allocatable :: fxq_old(:, :), fyq_old(:, :), fzq_old(:, :)
real(DP), allocatable :: vx(:, :), vy(:, :), vz(:, :)
real(DP), allocatable :: vx_old(:, :), vy_old(:, :), vz_old(:, :)
real(DP), allocatable :: px(:, :), py(:, :), pz(:, :)
! helper arrays used througout the code
real(DP), allocatable :: transx(:, :), transy(:, :), transz(:, :)
real(DP), allocatable :: transfxc(:, :), transfyc(:, :), transfzc(:, :)
real(DP), allocatable :: transxv(:, :), transyv(:, :), transzv(:, :)
! This holds the difference between reference and full potential
! for multiple time-stepping and ring contraction ala O. Marsalek
real(DP), allocatable :: fxc_diff(:, :), fyc_diff(:, :), fzc_diff(:, :)
real(DP) :: epot_diff = 0.0D0 ! not really array, but for now let's keep it here
! Array holding the hessian matrix
real(DP), allocatable :: hess(:, :, :)
save
contains
subroutine allocate_arrays(natomalloc, nwalkalloc)
use mod_general, only: pot_ref, ihess
integer, intent(in) :: nwalkalloc
integer, intent(in) :: natomalloc
allocate (x(natomalloc, nwalkalloc))
allocate (y(natomalloc, nwalkalloc))
allocate (z(natomalloc, nwalkalloc))
allocate (transx(natomalloc, nwalkalloc))
allocate (transy(natomalloc, nwalkalloc))
allocate (transz(natomalloc, nwalkalloc))
allocate (x_old(natomalloc, nwalkalloc))
allocate (y_old(natomalloc, nwalkalloc))
allocate (z_old(natomalloc, nwalkalloc))
x = 0.0D0
y = x
z = x
x_old = 0.0D0
y_old = x
z_old = x
transx = x
transy = transx
transz = transx
allocate (amt(natomalloc, nwalkalloc))
allocate (amg(natomalloc, nwalkalloc))
amt = -1; amg = amt
allocate (px(natomalloc, nwalkalloc))
allocate (py(natomalloc, nwalkalloc))
allocate (pz(natomalloc, nwalkalloc))
allocate (vx(natomalloc, nwalkalloc))
allocate (vy(natomalloc, nwalkalloc))
allocate (vz(natomalloc, nwalkalloc))
allocate (vx_old(natomalloc, nwalkalloc))
allocate (vy_old(natomalloc, nwalkalloc))
allocate (vz_old(natomalloc, nwalkalloc))
allocate (transxv(natomalloc, nwalkalloc))
allocate (transyv(natomalloc, nwalkalloc))
allocate (transzv(natomalloc, nwalkalloc))
px = 0.0D0; py = px; pz = px
vx = px; vy = vx; vz = vx
vx_old = vx; vy_old = vx_old; vz_old = vx_old
transxv = vx; transyv = transxv; transzv = transxv
allocate (fxc(natomalloc, nwalkalloc))
allocate (fyc(natomalloc, nwalkalloc))
allocate (fzc(natomalloc, nwalkalloc))
allocate (fxc_old(natomalloc, nwalkalloc))
allocate (fyc_old(natomalloc, nwalkalloc))
allocate (fzc_old(natomalloc, nwalkalloc))
allocate (fxq(natomalloc, nwalkalloc))
allocate (fyq(natomalloc, nwalkalloc))
allocate (fzq(natomalloc, nwalkalloc))
allocate (fxq_old(natomalloc, nwalkalloc))
allocate (fyq_old(natomalloc, nwalkalloc))
allocate (fzq_old(natomalloc, nwalkalloc))
allocate (transfxc(natomalloc, nwalkalloc))
allocate (transfyc(natomalloc, nwalkalloc))
allocate (transfzc(natomalloc, nwalkalloc))
fxc = 0.0D0; fyc = fxc; fzc = fxc
fxq = fxc; fyq = fxc; fzq = fxc
transfxc = fxc; transfyc = fxc; transfzc = fxc
if (pot_ref /= '_none_') then
allocate (fxc_diff(natomalloc, nwalkalloc))
allocate (fyc_diff(natomalloc, nwalkalloc))
allocate (fzc_diff(natomalloc, nwalkalloc))
fxc_diff = 0.0D0; fyc_diff = 0.0D0; fzc_diff = 0.0D0
end if
if (ihess == 1) then
allocate (hess(natomalloc * 3, natomalloc * 3, nwalkalloc))
end if
end subroutine allocate_arrays
subroutine deallocate_arrays
! If x is allocated, all of them should be.
! If not, something is horribly wrong anyway
if (allocated(x)) then
deallocate (x); deallocate (y); deallocate (z);
deallocate (x_old); deallocate (y_old); deallocate (z_old);
deallocate (amt); deallocate (amg)
deallocate (px); deallocate (py); deallocate (pz);
deallocate (vx); deallocate (vy); deallocate (vz);
deallocate (vx_old); deallocate (vy_old); deallocate (vz_old);
deallocate (transx); deallocate (transy); deallocate (transz);
deallocate (transxv); deallocate (transyv); deallocate (transzv);
deallocate (transfxc); deallocate (transfyc); deallocate (transfzc);
deallocate (fxc); deallocate (fyc); deallocate (fzc);
deallocate (fxq); deallocate (fyq); deallocate (fzq);
deallocate (fxc_old); deallocate (fyc_old); deallocate (fzc_old);
deallocate (fxq_old); deallocate (fyq_old); deallocate (fzq_old);
end if
if (allocated(fxc_diff)) then
deallocate (fxc_diff); deallocate (fyc_diff); deallocate (fzc_diff);
end if
if (allocated(hess)) then
deallocate (hess)
end if
end subroutine deallocate_arrays
end module mod_arrays