mirror of https://gitlab.com/scemama/qmcchem.git
Improved async DMC
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5b1379fd9c
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a0323922a8
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@ -20,13 +20,15 @@
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integer :: iw ! Number of copies in branching
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integer :: l
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double precision :: w, E_out, w_sum
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real, allocatable :: elec_coord_new(:,:,:)
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double precision, allocatable :: elec_coord_new(:,:,:)
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double precision :: w
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double precision, allocatable :: E_out(:), w_sum(:)
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double precision, external :: qmc_ranf
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allocate(elec_coord_new(elec_num+1,3,walk_num))
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allocate(E_out(walk_num), w_sum(walk_num))
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#+end_src
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** Main flow
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@ -54,30 +56,33 @@ subroutine run
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call abrt(irp_here,'DMC should run with Brownian algorithm')
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endif
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do iter=1,2
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call read_coords()
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k_new = 1
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do while (k_new < walk_num)
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call pdmc_trajectory(k_full, w, E_out, w_sum)
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write(*,*) 'E', E_out, w_sum
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k_full = k_full+1
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if (k_full > walk_num) k_full = 1
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do iter=1,1000
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! call read_coords()
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k_new = 1
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do k_full=1,walk_num
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call pdmc_trajectory(k_full, w, E_out(k_full), w_sum(k_full))
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<<branching>>
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if (k_new >= walk_num) then
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w_sum(k_full+1:) = 0.d0
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exit
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end if
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end do
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elec_coord_full(1:elec_num+1,1:3,1:walk_num) = &
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elec_coord_new(1:elec_num+1,1:3,1:walk_num)
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k_new = k_new-1
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elec_coord_full(1:elec_num+1,1:3,1:k_new) = &
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elec_coord_new(1:elec_num+1,1:3,1:k_new)
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call write_coords()
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! call write_coords(k_new)
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call write_energy(walk_num, E_out, w_sum)
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end do
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end subroutine run
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<<read_coords>>
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<<write_coords>>
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<<write_energy>>
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<<pdmc_trajectory>>
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#+end_src
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@ -95,16 +100,16 @@ end subroutine run
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! Duplicate walker
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do l=1,iw
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elec_coord_new(1:elec_num+1,1:3,k_new) = &
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elec_coord_full(1:elec_num+1,1:3,k_full)
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elec_coord(1:elec_num+1,1:3)
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k_new = k_new+1
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if (k_new > walk_num) exit
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if (k_new >= walk_num) exit
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end do
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#+end_src
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* Read/write coordinates
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* Read/write
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** Read
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** Read coordinates
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Fetch a new set of coordinates for ~walk_num~ walkers from the pool of coordinates.
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@ -126,7 +131,7 @@ subroutine read_coords()
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end subroutine read_coords
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#+end_src
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** Write
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** Write coordinates
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Send the current set of coordinates for ~walk_num~ walkers to the pool of coordinates.
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@ -146,6 +151,35 @@ subroutine write_coords()
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end subroutine write_coords
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#+end_src
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** Write energy
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Compute the weighted average over the computed energies.
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\[
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E = \frac{\sum_i w_i E_i}{\sum_i w_i}
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\]
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#+NAME: write_energy
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#+begin_src f90
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subroutine write_energy(walk_num_, E_out, w_sum)
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implicit none
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integer, intent(in) :: walk_num_
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double precision, intent(in) :: E_out(walk_num_)
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double precision, intent(in) :: w_sum(walk_num_)
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integer :: i, k
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double precision :: E, S
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E = 0.d0
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S = 0.d0
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do k=1,walk_num
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S = S + w_sum(k)
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E = E + w_sum(k) * E_out(k)
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end do
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write(*,*) 'E', E/S, S
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end subroutine write_energy
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#+end_src
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* PDMC trajectory
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Computes a PDMC trajectory until the weight ~w~ is $1/2 < w < 3/2$.
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@ -155,7 +189,7 @@ end subroutine write_coords
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\]
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The function returns:
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- ~pdmc_weight~: the last of all $w_i$
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- ~w~: the last of all $w_i$
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- ~E_out~: The average energy $E$ of the trajectory
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- ~w_sum~: The sum of the weights
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@ -167,6 +201,10 @@ end subroutine write_coords
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! If true, continue to make more steps
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logical :: loop
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! Max number of steps
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integer :: imax
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integer, parameter :: nmax=10000
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! Brownian step variables
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double precision :: p,q
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real :: delta_x
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@ -174,6 +212,7 @@ end subroutine write_coords
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! Local energies from the past
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double precision :: E_loc_save(4)
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double precision :: w
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#+end_src
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@ -198,32 +237,41 @@ subroutine pdmc_trajectory(k_full, pdmc_weight, E_out, w_sum)
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pdmc_weight = 1.d0
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loop = .True.
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do while (loop)
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do imax = 1, nmax
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call brownian_step(p,q,accepted,delta_x)
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delta = (9.d0*E_loc+19.d0*E_loc_save(1)-5.d0*E_loc_save(2)+E_loc_save(3))/24.d0
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! delta = (9.d0*E_loc+19.d0*E_loc_save(1)-5.d0*E_loc_save(2)+E_loc_save(3))/24.d0
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delta = E_loc
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delta = (delta - E_ref)*p
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if (delta >= 0.d0) then
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pdmc_weight = dexp(-dtime_step*delta)
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w = dexp(-dtime_step*delta)
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else
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pdmc_weight = 2.d0-dexp(dtime_step*delta)
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w = 2.d0-dexp(dtime_step*delta)
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endif
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elec_coord(elec_num+1,1) += p*time_step
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elec_coord(elec_num+1,2) = E_loc
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elec_coord(elec_num+1,3) = pdmc_weight
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if (accepted) then
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E_loc_save(4) = E_loc_save(3)
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E_loc_save(3) = E_loc_save(2)
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E_loc_save(2) = E_loc_save(1)
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E_loc_save(1) = E_loc
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endif
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w_sum = w_sum + pdmc_weight
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E_out = E_out + pdmc_weight * E_loc
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loop = pdmc_weight > 0.5d0 .or. pdmc_weight < 1.5d0
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pdmc_weight = pdmc_weight * w
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loop = pdmc_weight > 0.5d0 .and. pdmc_weight < 2.0d0
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if (.not.loop) exit
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end do
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elec_coord_full(1:elec_num+1,1:3,k_full) = elec_coord(1:elec_num+1,1:3)
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SOFT_TOUCH elec_coord_full
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E_out = E_out / w_sum
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end subroutine pdmc_trajectory
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#+end_src
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