LCPQ
/
qmcchem
mirror of https://gitlab.com/scemama/qmcchem.git
10
1
Fork 1
Code Releases Activity

Separated PDMC and SRMC

This commit is contained in:
Anthony Scemama 2016-05-03 21:10:25 +02:00
parent 2d269aa1fc
commit bb774c319f
3 changed files with 53 additions and 46 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
src/PROPERTIES/properties_general.irp.f
View File

@ -47,15 +47,20 @@ BEGIN_PROVIDER [ double precision, wf_extension ]
SOFT_TOUCH wf_extension_min wf_extension_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, srmc_pop_weight ]
BEGIN_PROVIDER [ double precision, pop_weight ]
implicit none
BEGIN_DOC
! Weight of the SRMC population
END_DOC
srmc_pop_weight = pop_weight_mult
srmc_pop_weight_min = min(srmc_pop_weight,srmc_pop_weight_min)
srmc_pop_weight_max = max(srmc_pop_weight,srmc_pop_weight_max)
SOFT_TOUCH srmc_pop_weight_min srmc_pop_weight_max
include '../types.F'
if (qmc_method == t_SRMC) then
pop_weight = srmc_pop_weight_mult
else if (qmc_method == t_PDMC) then
pop_weight = pdmc_pop_weight_mult
endif
pop_weight_min = min(pop_weight,pop_weight_min)
pop_weight_max = max(pop_weight,pop_weight_max)
SOFT_TOUCH pop_weight_min pop_weight_max
END_PROVIDER

52
src/SAMPLING/pdmc_step.irp.f
View File

@ -157,7 +157,7 @@ END_SHELL
endif
elec_coord(elec_num+1,1) += p*time_step
elec_coord(elec_num+1,2) = E_loc
elec_coord(elec_num+1,3) = pdmc_weight(i_walk) * pop_weight_mult
elec_coord(elec_num+1,3) = pdmc_weight(i_walk) * pdmc_pop_weight_mult
do l=1,3
do i=1,elec_num+1
elec_coord_full(i,l,i_walk) = elec_coord(i,l)
@ -172,8 +172,8 @@ END_SHELL
psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc
if (dabs(pdmc_weight(i_walk)*pop_weight_mult) > 1.d-6) then
dmc_zv_weight = 1.d0/(pdmc_weight(i_walk)*pop_weight_mult)
if (dabs(pdmc_weight(i_walk)*pdmc_pop_weight_mult) > 1.d-6) then
dmc_zv_weight = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult)
else
dmc_zv_weight = 0.d0
endif
@ -184,18 +184,18 @@ from properties import *
t = """
if (calc_$X) then
! Kahan's summation algorithm to compute these sums reducing the rounding error:
! $X_pdmc_block_walk += $X * pop_weight_mult * pdmc_weight(i_walk)
! $X_2_pdmc_block_walk += $X_2 * pop_weight_mult * pdmc_weight(i_walk)
! $X_pdmc_block_walk += $X * pdmc_pop_weight_mult * pdmc_weight(i_walk)
! $X_2_pdmc_block_walk += $X_2 * pdmc_pop_weight_mult * pdmc_weight(i_walk)
! see http://en.wikipedia.org/wiki/Kahan_summation_algorithm
$X_pdmc_block_walk_kahan($D2 3) = $X * pop_weight_mult * pdmc_weight(i_walk) - $X_pdmc_block_walk_kahan($D2 1)
$X_pdmc_block_walk_kahan($D2 3) = $X * pdmc_pop_weight_mult * pdmc_weight(i_walk) - $X_pdmc_block_walk_kahan($D2 1)
$X_pdmc_block_walk_kahan($D2 2) = $X_pdmc_block_walk $D1 + $X_pdmc_block_walk_kahan($D2 3)
$X_pdmc_block_walk_kahan($D2 1) = ($X_pdmc_block_walk_kahan($D2 2) - $X_pdmc_block_walk $D1 ) &
- $X_pdmc_block_walk_kahan($D2 3)
$X_pdmc_block_walk $D1 = $X_pdmc_block_walk_kahan($D2 2)
$X_2_pdmc_block_walk_kahan($D2 3) = $X_2 * pop_weight_mult * pdmc_weight(i_walk) - $X_2_pdmc_block_walk_kahan($D2 1)
$X_2_pdmc_block_walk_kahan($D2 3) = $X_2 * pdmc_pop_weight_mult * pdmc_weight(i_walk) - $X_2_pdmc_block_walk_kahan($D2 1)
$X_2_pdmc_block_walk_kahan($D2 2) = $X_2_pdmc_block_walk $D1 + $X_2_pdmc_block_walk_kahan($D2 3)
$X_2_pdmc_block_walk_kahan($D2 1) = ($X_2_pdmc_block_walk_kahan($D2 2) - $X_2_pdmc_block_walk $D1 ) &
- $X_2_pdmc_block_walk_kahan($D2 3)
@ -213,10 +213,12 @@ for p in properties:
END_SHELL
block_weight += pop_weight_mult * pdmc_weight(i_walk)
block_weight += pdmc_pop_weight_mult * pdmc_weight(i_walk)
else
pdmc_weight(i_walk) = 0.d0
pdmc_weight(i_walk) = 1.d0
pdmc_pop_weight(:) = 1.d0
pdmc_pop_weight_mult = 1.d0
endif
@ -231,15 +233,15 @@ END_SHELL
! Eventually, recompute the weight of the population
if (pdmc_projection_step == 1) then
pop_weight_mult = 1.d0
pdmc_pop_weight_mult = 1.d0
do k=1,pdmc_projection
pop_weight_mult *= pop_weight(k)
pdmc_pop_weight_mult *= pdmc_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(pdmc_projection_step)
pdmc_pop_weight_mult *= 1.d0/pdmc_pop_weight(pdmc_projection_step)
! Compute the new weight of the population
double precision :: sum_weight
@ -247,10 +249,10 @@ END_SHELL
do k=1,walk_num
sum_weight += pdmc_weight(k)
enddo
pop_weight(pdmc_projection_step) = sum_weight/dble(walk_num)
pdmc_pop_weight(pdmc_projection_step) = sum_weight/dble(walk_num)
! Update the running population weight
pop_weight_mult *= pop_weight(pdmc_projection_step)
pdmc_pop_weight_mult *= pdmc_pop_weight(pdmc_projection_step)
call system_clock(cpu1, count_rate, count_max)
if (cpu1 < cpu0) then
@ -264,7 +266,7 @@ END_SHELL
cpu2 = cpu1
endif
SOFT_TOUCH elec_coord_full pop_weight_mult
SOFT_TOUCH elec_coord_full pdmc_pop_weight_mult
first_loop = .False.
@ -291,14 +293,6 @@ END_SHELL
END_PROVIDER
BEGIN_PROVIDER [ double precision, pop_weight_mult ]
implicit none
BEGIN_DOC
! Population weight of PDMC
END_DOC
pop_weight_mult = pop_weight(pdmc_projection)
END_PROVIDER
BEGIN_PROVIDER [ integer, pdmc_projection ]
&BEGIN_PROVIDER [ integer, pdmc_projection_step ]
implicit none
@ -312,12 +306,20 @@ END_PROVIDER
pdmc_projection_step = 0
END_PROVIDER
BEGIN_PROVIDER [ double precision, pop_weight, (0:pdmc_projection+1) ]
BEGIN_PROVIDER [ double precision, pdmc_pop_weight, (0:pdmc_projection+1) ]
implicit none
BEGIN_DOC
! Population weight of PDMC
END_DOC
pop_weight(:) = 1.d0
pdmc_pop_weight(:) = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, pdmc_pop_weight_mult ]
implicit none
BEGIN_DOC
! Population weight of PDMC
END_DOC
pdmc_pop_weight_mult = pdmc_pop_weight(pdmc_projection)
END_PROVIDER

32
src/SAMPLING/srmc_step.irp.f
View File

@ -154,7 +154,7 @@ END_SHELL
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
elec_coord(elec_num+1,3) = srmc_weight(i_walk) * srmc_pop_weight_mult
do l=1,3
do i=1,elec_num+1
elec_coord_full(i,l,i_walk) = elec_coord(i,l)
@ -175,18 +175,18 @@ 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)
@ -204,7 +204,7 @@ 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
@ -222,15 +222,15 @@ 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
@ -238,10 +238,10 @@ 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)
@ -288,7 +288,7 @@ 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.
@ -315,12 +315,12 @@ 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
END_DOC
pop_weight_mult = pop_weight(srmc_projection)
srmc_pop_weight_mult = srmc_pop_weight(srmc_projection)
END_PROVIDER
BEGIN_PROVIDER [ integer, srmc_projection ]
@ -336,12 +336,12 @@ 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