LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2025-01-03 01:55:39 +01:00
Code Releases Activity

Better time step error in SRMC

Browse Source
This commit is contained in:
Anthony Scemama 2016-06-24 09:11:37 +02:00
parent 3b101c0b8a
commit 1a001e620b
2 changed files with 68 additions and 28 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

94
src/SAMPLING/srmc_step.irp.f
View File

@ -44,8 +44,8 @@ END_SHELL
real, allocatable :: elec_coord_tmp(:,:,:)
integer :: mod_align
double precision :: E_loc_save(walk_num_dmc_max)
double precision :: E_loc_save_tmp(walk_num_dmc_max)
double precision :: E_loc_save(4,walk_num_dmc_max)
double precision :: E_loc_save_tmp(4,walk_num_dmc_max)
double precision :: psi_value_save(walk_num)
double precision :: psi_value_save_tmp(walk_num)
double precision :: srmc_weight(walk_num)
@ -124,7 +124,7 @@ END_SHELL
psi_grad_psi_inv_z(i) = psi_grad_psi_inv_save(i,3,i_walk)
enddo
psi_value = psi_value_save(i_walk)
E_loc = E_loc_save(i_walk)
E_loc = E_loc_save(1,i_walk)
enddo
SOFT_TOUCH elec_coord psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z psi_value E_loc
else
@ -135,7 +135,7 @@ END_SHELL
enddo
TOUCH elec_coord
psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc
E_loc_save(:,i_walk) = E_loc
endif
double precision :: p,q
@ -144,19 +144,54 @@ END_SHELL
call brownian_step(p,q,accepted,delta_x)
if ( psi_value * psi_value_save(i_walk) >= 0.d0 ) then
delta = ((E_loc+E_loc_save(i_walk))*0.5d0 - E_ref) * p
if ( delta > thr ) then
srmc_weight(i_walk) = dexp(-dtime_step*thr)
else if ( delta < -thr ) then
srmc_weight(i_walk) = dexp(dtime_step*thr)
else
! delta = (E_loc+E_loc_save(1,i_walk))*0.5d0
! delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0
delta = (9.d0*E_loc+19.d0*E_loc_save(1,i_walk)- &
5.d0*E_loc_save(2,i_walk)+E_loc_save(3,i_walk))/24.d0
! delta = -((-251.d0*E_loc)-646.d0*E_loc_save(1,i_walk)+264.d0*E_loc_save(2,i_walk)-&
! 106.d0*E_loc_save(3,i_walk)+19.d0*E_loc_save(4,i_walk))/720.d0
delta = (delta - E_ref)*p
if (delta >= 0.d0) then
srmc_weight(i_walk) = dexp(-dtime_step*delta)
else
srmc_weight(i_walk) = 2.d0-dexp(dtime_step*delta)
endif
! if (accepted) then
! ! Compute correction to past weights
! double precision :: delta_old, delta_new
! delta_old = (9.d0*E_loc_save(1,i_walk)+19.d0*E_loc_save(2,i_walk)-&
! 5.d0*E_loc_save(3,i_walk)+E_loc_save(4,i_walk))/24.d0 - E_ref
!
!
! if (delta_old >= 0.d0) then
! srmc_weight(i_walk) = srmc_weight(i_walk) * dexp(dtime_step*delta_old)
! else
! srmc_weight(i_walk) = srmc_weight(i_walk) * (2.d0-dexp(-dtime_step*delta_old))
! endif
!
! delta_new = (-(E_loc_save_tmp(3,i_walk)-13.d0*E_loc_save_tmp(2,i_walk)&
! -13.d0*E_loc_save_tmp(1,i_walk)+E_loc))/24.d0 - E_ref
!
! if (delta_new >= 0.d0) then
! srmc_weight(i_walk) = srmc_weight(i_walk) * dexp(-dtime_step*delta_new)
! else
! srmc_weight(i_walk) = srmc_weight(i_walk) * (2.d0-dexp(dtime_step*delta_new) )
! endif
!
! endif
elec_coord(elec_num+1,1) += p*time_step
elec_coord(elec_num+1,2) = E_loc
elec_coord(elec_num+1,3) = srmc_weight(i_walk) * pop_weight_mult
do l=1,3
do i=1,elec_num+1
elec_coord_full(i,l,i_walk) = elec_coord(i,l)
enddo
enddo
@ -167,25 +202,30 @@ END_SHELL
enddo
psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc
if (accepted) then
E_loc_save(4,i_walk) = E_loc_save(3,i_walk)
E_loc_save(3,i_walk) = E_loc_save(2,i_walk)
E_loc_save(2,i_walk) = E_loc_save(1,i_walk)
E_loc_save(1,i_walk) = E_loc
endif
BEGIN_SHELL [ /usr/bin/python ]
from properties import *
t = """
if (calc_$X) then
! Kahan's summation algorithm to compute these sums reducing the rounding error:
! $X_srmc_block_walk += $X * pop_weight_mult * srmc_weight(i_walk)
! $X_2_srmc_block_walk += $X_2 * pop_weight_mult * srmc_weight(i_walk)
! $X_srmc_block_walk += $X * srmc_pop_weight_mult * srmc_weight(i_walk)
! $X_2_srmc_block_walk += $X_2 * srmc_pop_weight_mult * srmc_weight(i_walk)
! see http://en.wikipedia.org/wiki/Kahan_summation_algorithm
$X_srmc_block_walk_kahan($D2 3) = $X * pop_weight_mult * srmc_weight(i_walk) - $X_srmc_block_walk_kahan($D2 1)
$X_srmc_block_walk_kahan($D2 3) = $X * srmc_pop_weight_mult * srmc_weight(i_walk) - $X_srmc_block_walk_kahan($D2 1)
$X_srmc_block_walk_kahan($D2 2) = $X_srmc_block_walk $D1 + $X_srmc_block_walk_kahan($D2 3)
$X_srmc_block_walk_kahan($D2 1) = ($X_srmc_block_walk_kahan($D2 2) - $X_srmc_block_walk $D1 ) &
- $X_srmc_block_walk_kahan($D2 3)
$X_srmc_block_walk $D1 = $X_srmc_block_walk_kahan($D2 2)
$X_2_srmc_block_walk_kahan($D2 3) = $X_2 * pop_weight_mult * srmc_weight(i_walk) - $X_2_srmc_block_walk_kahan($D2 1)
$X_2_srmc_block_walk_kahan($D2 3) = $X_2 * srmc_pop_weight_mult * srmc_weight(i_walk) - $X_2_srmc_block_walk_kahan($D2 1)
$X_2_srmc_block_walk_kahan($D2 2) = $X_2_srmc_block_walk $D1 + $X_2_srmc_block_walk_kahan($D2 3)
$X_2_srmc_block_walk_kahan($D2 1) = ($X_2_srmc_block_walk_kahan($D2 2) - $X_2_srmc_block_walk $D1 ) &
- $X_2_srmc_block_walk_kahan($D2 3)
@ -203,7 +243,7 @@ for p in properties:
END_SHELL
block_weight += pop_weight_mult * srmc_weight(i_walk)
block_weight += srmc_pop_weight_mult * srmc_weight(i_walk)
else
srmc_weight(i_walk) = 0.d0
@ -221,15 +261,15 @@ END_SHELL
! Eventually, recompute the weight of the population
if (srmc_projection_step == 1) then
pop_weight_mult = 1.d0
srmc_pop_weight_mult = 1.d0
do k=1,srmc_projection
pop_weight_mult *= pop_weight(k)
srmc_pop_weight_mult *= srmc_pop_weight(k)
enddo
endif
! Remove contribution of the old value of the weight at the new
! projection step
pop_weight_mult *= 1.d0/pop_weight(srmc_projection_step)
srmc_pop_weight_mult *= 1.d0/srmc_pop_weight(srmc_projection_step)
! Compute the new weight of the population
double precision :: sum_weight
@ -237,10 +277,10 @@ END_SHELL
do k=1,walk_num
sum_weight += srmc_weight(k)
enddo
pop_weight(srmc_projection_step) = sum_weight/dble(walk_num)
srmc_pop_weight(srmc_projection_step) = sum_weight/dble(walk_num)
! Update the running population weight
pop_weight_mult *= pop_weight(srmc_projection_step)
srmc_pop_weight_mult *= srmc_pop_weight(srmc_projection_step)
! Reconfiguration
integer :: ipos(walk_num)
@ -257,7 +297,7 @@ END_SHELL
enddo
enddo
psi_value_save_tmp(k) = psi_value_save(k)
E_loc_save_tmp(k) = E_loc_save(k)
E_loc_save_tmp(:,k) = E_loc_save(:,k)
enddo
integer :: ipm
@ -272,7 +312,7 @@ END_SHELL
enddo
enddo
psi_value_save(k) = psi_value_save_tmp(ipm)
E_loc_save(k) = E_loc_save_tmp(ipm)
E_loc_save(:,k) = E_loc_save_tmp(:,ipm)
enddo
call system_clock(cpu1, count_rate, count_max)
@ -287,7 +327,7 @@ END_SHELL
cpu2 = cpu1
endif
SOFT_TOUCH elec_coord_full pop_weight_mult
SOFT_TOUCH elec_coord_full srmc_pop_weight_mult
first_loop = .False.
@ -314,7 +354,7 @@ END_SHELL
END_PROVIDER
BEGIN_PROVIDER [ double precision, pop_weight_mult ]
BEGIN_PROVIDER [ double precision, srmc_pop_weight_mult ]
implicit none
BEGIN_DOC
! Population weight of SRMC
@ -335,12 +375,12 @@ END_PROVIDER
srmc_projection_step = 0
END_PROVIDER
BEGIN_PROVIDER [ double precision, pop_weight, (0:srmc_projection+1) ]
BEGIN_PROVIDER [ double precision, srmc_pop_weight, (0:srmc_projection+1) ]
implicit none
BEGIN_DOC
! Population weight of SRMC
END_DOC
pop_weight = 1.d0
srmc_pop_weight = 1.d0
END_PROVIDER