LCPQ/qmcchem
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Avoid node crossings

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This commit is contained in:
Anthony Scemama 2016-01-12 21:42:37 +01:00
parent 3a61f4df23
commit 837435f646
2 changed files with 21 additions and 12 deletions
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10
src/SAMPLING/dmc_step.irp.f
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@ -86,19 +86,29 @@ END_SHELL
call system_clock(cpu0, count_rate, count_max) call system_clock(cpu0, count_rate, count_max)
cpu2 = cpu0 cpu2 = cpu0
do while (loop) do while (loop)
! Move to the next projection step
dmc_projection_step = mod(dmc_projection_step+1,dmc_projection)+1 dmc_projection_step = mod(dmc_projection_step+1,dmc_projection)+1
! Remove contribution of the old value of the weight at the new
! projection step
pop_weight_mult *= 1.d0/pop_weight(dmc_projection_step) pop_weight_mult *= 1.d0/pop_weight(dmc_projection_step)
! Compute the new weight of the population
pop_weight(dmc_projection_step) = 0.d0 pop_weight(dmc_projection_step) = 0.d0
do k=1,walk_num do k=1,walk_num
pop_weight(dmc_projection_step) += dmc_weight(k) pop_weight(dmc_projection_step) += dmc_weight(k)
enddo enddo
! Normalize the weight of the walkers by the weight of the population
do k=1,walk_num do k=1,walk_num
dmc_weight(k) = dmc_weight(k)/pop_weight(dmc_projection_step) dmc_weight(k) = dmc_weight(k)/pop_weight(dmc_projection_step)
enddo enddo
! Normalize the weight of the population at the current projection step by
! the number of walkers
pop_weight(dmc_projection_step) = pop_weight(dmc_projection_step)/dble(walk_num) pop_weight(dmc_projection_step) = pop_weight(dmc_projection_step)/dble(walk_num)
! Update the running population weight
pop_weight_mult *= pop_weight(dmc_projection_step) pop_weight_mult *= pop_weight(dmc_projection_step)
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/python ]

23
src/SAMPLING/vmc_step.irp.f
View File

@ -178,6 +178,17 @@ END_SHELL
enddo enddo
if (qmc_method == t_DMC) then if (qmc_method == t_DMC) then
! if ( (trapped_walk(i_walk) < trapped_walk_max).and. &
! (psi_value * psi_value_save(i_walk) > 0.d0).and. &
! (dabs(E_ref-E_loc)*time_step_sq < -.2d0*E_ref) ) then
if ( (trapped_walk(i_walk) < trapped_walk_max).and. &
(psi_value * psi_value_save(i_walk) >= 0.d0) ) then
dmc_weight(i_walk) = dexp(dtime_step*(E_ref - E_loc))
else
dmc_weight(i_walk) = 0.d0
trapped_walk(i_walk) = 0
endif
psi_value_save(i_walk) = psi_value psi_value_save(i_walk) = psi_value
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (200) !DIR$ LOOP COUNT (200)
@ -187,22 +198,10 @@ END_SHELL
psi_grad_psi_inv_save(i,3,i_walk) = psi_grad_psi_inv_z(i) psi_grad_psi_inv_save(i,3,i_walk) = psi_grad_psi_inv_z(i)
enddo enddo
! if ( (trapped_walk(i_walk) < trapped_walk_max).and. &
! (psi_value * psi_value_save(i_walk) > 0.d0).and. &
! (dabs(E_ref-E_loc)*time_step_sq < -.2d0*E_ref) ) then
if ( (trapped_walk(i_walk) < trapped_walk_max).and. &
(psi_value * psi_value_save(i_walk) > 0.d0) ) then
dmc_weight(i_walk) = exp(time_step*(E_ref - E_loc))
else
dmc_weight(i_walk) = 0.d0
trapped_walk(i_walk) = 0
endif
endif endif
enddo enddo
double precision :: factor double precision :: factor
factor = 1.d0/block_weight factor = 1.d0/block_weight
SOFT_TOUCH block_weight SOFT_TOUCH block_weight