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qmcchem
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SRMC acceleration

This commit is contained in:
Anthony Scemama 2016-01-19 00:21:13 +01:00
parent 97c663e520
commit 0bb99ed8db
2 changed files with 62 additions and 29 deletions
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5
src/SAMPLING/brownian_step.irp.f
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@ -84,13 +84,8 @@ subroutine brownian_step(p,q,accepted,delta_x)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xdiff_y
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xdiff_z
double precision :: gauss
! integer :: k
! k=0
do l=1,3
do i=1,elec_num
!k=k+1
!double precision :: halton_gauss
!xbrown(i,l) = halton_gauss(k)*time_step_sq
xbrown(i,l) = gauss()*time_step_sq
enddo
enddo

86
src/SAMPLING/srmc_step.irp.f
View File

@ -49,12 +49,18 @@ END_SHELL
double precision :: psi_value_save(walk_num)
double precision :: psi_value_save_tmp(walk_num)
double precision :: srmc_weight(walk_num)
double precision, allocatable :: psi_grad_psi_inv_save(:,:,:)
double precision, allocatable :: psi_grad_psi_inv_save_tmp(:,:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_grad_psi_inv_save
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_grad_psi_inv_save_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: E_loc_save
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: E_loc_save_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_value_save
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_value_save_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: srmc_weight
allocate ( elec_coord_tmp(mod_align(elec_num+1),3,walk_num) )
allocate ( psi_grad_psi_inv_save(elec_num_8,3,walk_num) , &
psi_grad_psi_inv_save_tmp(elec_num_8,3,walk_num) , &
elec_coord_tmp(mod_align(elec_num+1),3,walk_num) )
psi_value_save = 0.d0
psi_value_save_tmp = 0.d0
srmc_weight = 1.d0
@ -98,19 +104,37 @@ END_SHELL
thr = 2.d0/time_step_sq
logical :: first_loop
first_loop = .True.
do while (loop)
! Every walker makes a step
do i_walk=1,walk_num
integer :: i,j,l
do l=1,3
do i=1,elec_num+1
elec_coord(i,l) = elec_coord_full(i,l,i_walk)
if (.not.first_loop) then
integer :: i,j,l
do l=1,3
do i=1,elec_num+1
elec_coord(i,l) = elec_coord_full(i,l,i_walk)
enddo
do i=1,elec_num
psi_grad_psi_inv_x(i) = psi_grad_psi_inv_save(i,1,i_walk)
psi_grad_psi_inv_y(i) = psi_grad_psi_inv_save(i,2,i_walk)
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)
enddo
enddo
TOUCH elec_coord
SOFT_TOUCH elec_coord psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z psi_value E_loc
else
do l=1,3
do i=1,elec_num+1
elec_coord(i,l) = elec_coord_full(i,l,i_walk)
enddo
enddo
SOFT_TOUCH elec_coord
endif
double precision :: p,q
real :: delta_x
@ -126,21 +150,22 @@ END_SHELL
else
srmc_weight(i_walk) = dexp(-dtime_step*delta)
endif
else
srmc_weight(i_walk) = 0.d0
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)
do l=1,3
do i=1,elec_num+1
elec_coord_full(i,l,i_walk) = elec_coord(i,l)
enddo
enddo
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)
do l=1,3
do i=1,elec_num+1
elec_coord_full(i,l,i_walk) = elec_coord(i,l)
enddo
enddo
do i=1,elec_num
psi_grad_psi_inv_save(i,1,i_walk) = psi_grad_psi_inv_x(i)
psi_grad_psi_inv_save(i,2,i_walk) = psi_grad_psi_inv_y(i)
psi_grad_psi_inv_save(i,3,i_walk) = psi_grad_psi_inv_z(i)
enddo
psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc
psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc
BEGIN_SHELL [ /usr/bin/python ]
from properties import *
@ -178,6 +203,11 @@ END_SHELL
block_weight += pop_weight_mult * srmc_weight(i_walk)
else
srmc_weight(i_walk) = 0.d0
endif
enddo
! Move to the next projection step
@ -220,6 +250,9 @@ END_SHELL
do i=1,elec_num+1
elec_coord_tmp(i,l,k) = elec_coord_full(i,l,k)
enddo
do i=1,elec_num
psi_grad_psi_inv_save_tmp(i,l,k) = psi_grad_psi_inv_save(i,l,k)
enddo
enddo
psi_value_save_tmp(k) = psi_value_save(k)
E_loc_save_tmp(k) = E_loc_save(k)
@ -232,6 +265,9 @@ END_SHELL
do i=1,elec_num+1
elec_coord_full(i,l,k) = elec_coord_tmp(i,l,ipm)
enddo
do i=1,elec_num
psi_grad_psi_inv_save(i,l,k) = psi_grad_psi_inv_save_tmp(i,l,ipm)
enddo
enddo
psi_value_save(k) = psi_value_save_tmp(ipm)
E_loc_save(k) = E_loc_save_tmp(ipm)
@ -249,7 +285,9 @@ END_SHELL
cpu2 = cpu1
endif
SOFT_TOUCH elec_coord_full psi_value psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z elec_coord pop_weight_mult
SOFT_TOUCH elec_coord_full pop_weight_mult
first_loop = .False.
enddo
@ -269,7 +307,7 @@ for p in properties:
print t.replace("$X",p[1])
END_SHELL
deallocate ( elec_coord_tmp )
deallocate ( elec_coord_tmp, psi_grad_psi_inv_save, psi_grad_psi_inv_save_tmp )
END_PROVIDER