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Better time step error in SRMC

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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
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2
src/SAMPLING/reconfigure.irp.f
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@ -15,7 +15,7 @@ subroutine reconfigure(ipos,w)
tmp = tmp + w(k) tmp = tmp + w(k)
enddo enddo
dwalk_num = dble(walk_num)/tmp dwalk_num = dble(walk_num)/tmp
integer :: kp, km integer :: kp, km
kp=0 kp=0
km=0 km=0

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

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