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qmcchem
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E_diag

This commit is contained in:
Anthony Scemama 2016-05-06 21:43:42 +02:00
parent bb774c319f
commit 3b94f15bce
3 changed files with 115 additions and 57 deletions
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27
src/PROPERTIES/properties_energy.irp.f
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@ -164,6 +164,14 @@ BEGIN_PROVIDER [ double precision, dmc_zv_weight ]
dmc_zv_weight = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, dmc_zv_weight_half ]
implicit none
BEGIN_DOC
! Weight for Zero-variance in DMC
END_DOC
dmc_zv_weight_half = 1.d0
END_PROVIDER
!==========================================================================!
! PROPERTIES !
@ -256,17 +264,26 @@ BEGIN_PROVIDER [ double precision, E_loc ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, E_loc_zv ]
BEGIN_PROVIDER [ double precision, E_loc_zv, (3) ]
implicit none
BEGIN_DOC
! Zero-variance parameter on E_loc
END_DOC
E_loc_zv = E_loc + (E_trial-E_loc) * dmc_zv_weight
E_loc_zv(1) = E_loc + (E_trial-E_loc) * dmc_zv_weight_half
E_loc_zv(2) = E_loc + (E_trial-E_loc) * dmc_zv_weight
E_loc_zv(3) = dmc_zv_weight_half
END_PROVIDER
BEGIN_PROVIDER [ double precision, E_loc_zv_diag ]
implicit none
BEGIN_DOC
! Zero-variance parameter on E_loc
END_DOC
E_loc_zv_diag = E_trial
E_loc_zv_min = min(E_loc_zv,E_loc_zv_min)
E_loc_zv_max = max(E_loc_zv,E_loc_zv_max)
SOFT_TOUCH E_loc_zv_min E_loc_zv_max
END_PROVIDER

2
src/PROPERTIES/properties_general.irp.f
View File

@ -56,7 +56,7 @@ BEGIN_PROVIDER [ double precision, pop_weight ]
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
pop_weight = pdmc_pop_weight_mult(1)
endif
pop_weight_min = min(pop_weight,pop_weight_min)
pop_weight_max = max(pop_weight,pop_weight_max)

143
src/SAMPLING/pdmc_step.irp.f
View File

@ -110,10 +110,14 @@ END_SHELL
call abrt(irp_here,'walk_num > 1')
endif
integer :: info
double precision :: H(pdmc_n_diag,pdmc_n_diag), S(pdmc_n_diag,pdmc_n_diag), w(pdmc_n_diag), work(3*pdmc_n_diag)
H = 0.d0
S = 0.d0
do while (loop)
! Every walker makes a step
do i_walk=1,walk_num
i_walk = 1
if (.not.first_loop) then
integer :: i,j,l
@ -157,7 +161,7 @@ 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) * pdmc_pop_weight_mult
elec_coord(elec_num+1,3) = pdmc_weight(i_walk) * pdmc_pop_weight_mult(1)
do l=1,3
do i=1,elec_num+1
elec_coord_full(i,l,i_walk) = elec_coord(i,l)
@ -172,30 +176,32 @@ END_SHELL
psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc
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)
if (dabs(pdmc_weight(i_walk)*pdmc_pop_weight_mult(1)) > 1.d-15) then
dmc_zv_weight = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult(1))
dmc_zv_weight_half = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult(2))
else
dmc_zv_weight = 0.d0
dmc_zv_weight_half = 0.d0
endif
TOUCH dmc_zv_weight
TOUCH dmc_zv_weight dmc_zv_weight_half
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_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)
! $X_pdmc_block_walk += $X * pdmc_pop_weight_mult(1) * pdmc_weight(i_walk)
! $X_2_pdmc_block_walk += $X_2 * pdmc_pop_weight_mult(1) * pdmc_weight(i_walk)
! see http://en.wikipedia.org/wiki/Kahan_summation_algorithm
$X_pdmc_block_walk_kahan($D2 3) = $X * pdmc_pop_weight_mult * pdmc_weight(i_walk) - $X_pdmc_block_walk_kahan($D2 1)
$X_pdmc_block_walk_kahan($D2 3) = $X * pdmc_pop_weight_mult(1) * 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 * pdmc_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(1) * 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)
@ -213,46 +219,58 @@ for p in properties:
END_SHELL
block_weight += pdmc_pop_weight_mult * pdmc_weight(i_walk)
block_weight += pdmc_pop_weight_mult(1) * pdmc_weight(i_walk)
else
! H(1,1) += E_loc + (E_trial-E_loc)
! H(2,2) += E_loc* pdmc_weight(i_walk) + (E_trial-E_loc)
! H(3,3) += E_loc* pdmc_pop_weight_mult(1) * pdmc_weight(i_walk) + (E_trial-E_loc)
! H(1,2) += E_loc * pdmc_pop_weight_mult(2) * pdmc_weight(i_walk) + (E_trial-E_loc)
H(1,1) += E_loc
H(2,2) += E_loc*pdmc_pop_weight_mult(1) * pdmc_weight(i_walk)
H(1,2) += E_loc*pdmc_pop_weight_mult(2) * pdmc_weight(i_walk)
H(2,1) = H(1,2)
H = H+E_trial-E_loc
S(1,1) += 1.d0
S(2,2) += pdmc_pop_weight_mult(1) * pdmc_weight(i_walk)
S(1,2) += pdmc_pop_weight_mult(2) * pdmc_weight(i_walk)
S(2,1) = S(1,2)
else
pdmc_weight(i_walk) = 1.d0
pdmc_pop_weight(:) = 1.d0
pdmc_pop_weight_mult = 1.d0
endif
pdmc_pop_weight(:,:) = 1.d0
pdmc_pop_weight_mult(:) = 1.d0
endif
do k=1,pdmc_n_diag
! Move to the next projection step
if (pdmc_projection > 0) then
pdmc_projection_step(k) = mod(pdmc_projection_step(k),pdmc_projection/k)+1
else
pdmc_projection_step(k) = 1
endif
! Eventually, recompute the weight of the population
if (pdmc_projection_step(k) == k) then
pdmc_pop_weight_mult(k) = 1.d0
do l=1,pdmc_projection/k
pdmc_pop_weight_mult(k) *= pdmc_pop_weight(l,k)
enddo
endif
! Remove contribution of the old value of the weight at the new
! projection step
pdmc_pop_weight_mult(k) *= 1.d0/pdmc_pop_weight(pdmc_projection_step(k),k)
pdmc_pop_weight(pdmc_projection_step(k),k) = pdmc_weight(i_walk)/dble(walk_num)
! Update the running population weight
pdmc_pop_weight_mult(k) *= pdmc_pop_weight(pdmc_projection_step(k),k)
enddo
! Move to the next projection step
if (pdmc_projection > 0) then
pdmc_projection_step = mod(pdmc_projection_step,pdmc_projection)+1
else
pdmc_projection_step = 1
endif
! Eventually, recompute the weight of the population
if (pdmc_projection_step == 1) then
pdmc_pop_weight_mult = 1.d0
do k=1,pdmc_projection
pdmc_pop_weight_mult *= pdmc_pop_weight(k)
enddo
endif
! Remove contribution of the old value of the weight at the new
! 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
sum_weight = 0.d0
do k=1,walk_num
sum_weight += pdmc_weight(k)
enddo
pdmc_pop_weight(pdmc_projection_step) = sum_weight/dble(walk_num)
! Update the running population weight
pdmc_pop_weight_mult *= pdmc_pop_weight(pdmc_projection_step)
call system_clock(cpu1, count_rate, count_max)
if (cpu1 < cpu0) then
@ -266,12 +284,13 @@ END_SHELL
cpu2 = cpu1
endif
SOFT_TOUCH elec_coord_full pdmc_pop_weight_mult
SOFT_TOUCH elec_coord_full pdmc_pop_weight_mult
first_loop = .False.
enddo
double precision :: factor
factor = 1.d0/block_weight
SOFT_TOUCH block_weight
@ -288,13 +307,25 @@ for p in properties:
print t.replace("$X",p[1])
END_SHELL
call dsygv(1, 'N', 'U', pdmc_n_diag, H, pdmc_n_diag, S, pdmc_n_diag, w, work, 3*pdmc_n_diag, info)
E_loc_zv_diag_pdmc_block_walk = w(1)
print *, w
! E_loc_zv_diag_pdmc_block_walk = 0.5d0 * (sqrt( &
! E_loc_zv_pdmc_block_walk(2)*E_loc_zv_pdmc_block_walk(2) &
! - 2.d0*E_trial*E_loc_zv_pdmc_block_walk(2) &
! + 5.d0*E_trial*E_trial &
! - 8.d0*E_loc_zv_pdmc_block_walk(1)*E_trial &
! + 4.d0*E_loc_zv_pdmc_block_walk(1)*E_loc_zv_pdmc_block_walk(1) &
! ) - E_loc_zv_pdmc_block_walk(2) - E_trial)
deallocate ( elec_coord_tmp, psi_grad_psi_inv_save, psi_grad_psi_inv_save_tmp )
END_PROVIDER
BEGIN_PROVIDER [ integer, pdmc_projection ]
&BEGIN_PROVIDER [ integer, pdmc_projection_step ]
&BEGIN_PROVIDER [ integer, pdmc_projection_step, (pdmc_n_diag) ]
implicit none
BEGIN_DOC
! Number of projection steps for PDMC
@ -303,23 +334,33 @@ END_PROVIDER
pdmc_projection_time = 1.
call get_simulation_srmc_projection_time(pdmc_projection_time)
pdmc_projection = int( pdmc_projection_time/time_step)
pdmc_projection_step = 0
pdmc_projection_step(:) = 0
END_PROVIDER
BEGIN_PROVIDER [ double precision, pdmc_pop_weight, (0:pdmc_projection+1) ]
BEGIN_PROVIDER [ double precision, pdmc_pop_weight, (0:pdmc_projection+1,pdmc_n_diag) ]
implicit none
BEGIN_DOC
! Population weight of PDMC
END_DOC
pdmc_pop_weight(:) = 1.d0
pdmc_pop_weight(:,:) = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, pdmc_pop_weight_mult ]
BEGIN_PROVIDER [ double precision, pdmc_pop_weight_mult, (pdmc_n_diag) ]
implicit none
BEGIN_DOC
! Population weight of PDMC
END_DOC
pdmc_pop_weight_mult = pdmc_pop_weight(pdmc_projection)
pdmc_pop_weight_mult(:) = pdmc_pop_weight(pdmc_projection,:)
END_PROVIDER
BEGIN_PROVIDER [ integer, pdmc_n_diag ]
implicit none
BEGIN_DOC
! Size of the matrix to diagonalize
END_DOC
pdmc_n_diag = 2
END_PROVIDER