mirror of https://gitlab.com/scemama/qmcchem.git
354 lines
9.1 KiB
Fortran
354 lines
9.1 KiB
Fortran
! Providers of *_dmc_block_walk
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!==============================
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BEGIN_SHELL [ /usr/bin/python ]
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from properties import *
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t = """
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BEGIN_PROVIDER [ $T, $X_dmc_block_walk $D1 ]
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&BEGIN_PROVIDER [ $T, $X_dmc_block_walk_kahan $D2 ]
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&BEGIN_PROVIDER [ $T, $X_2_dmc_block_walk $D1 ]
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&BEGIN_PROVIDER [ $T, $X_2_dmc_block_walk_kahan $D2 ]
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implicit none
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BEGIN_DOC
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! DMC averages of $X. Computed in E_loc_dmc_block_walk
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END_DOC
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$X_dmc_block_walk = 0.d0
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$X_dmc_block_walk_kahan = 0.d0
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$X_2_dmc_block_walk = 0.d0
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$X_2_dmc_block_walk_kahan = 0.d0
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END_PROVIDER
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"""
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for p in properties:
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if p[1] != 'e_loc':
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if p[2] == "":
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D1 = ""
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D2 = ", (3)"
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else:
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D1 = ", ("+p[2][1:-1]+")"
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D2 = ", ("+p[2][1:-1]+",3)"
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print t.replace("$X",p[1]).replace("$T",p[0]).replace("$D1",D1).replace("$D2",D2)
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END_SHELL
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BEGIN_PROVIDER [ double precision, E_loc_dmc_block_walk ]
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&BEGIN_PROVIDER [ double precision, E_loc_2_dmc_block_walk ]
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&BEGIN_PROVIDER [ double precision, E_loc_dmc_block_walk_kahan, (3) ]
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&BEGIN_PROVIDER [ double precision, E_loc_2_dmc_block_walk_kahan, (3) ]
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implicit none
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include '../types.F'
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BEGIN_DOC
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! Properties averaged over the block using the DMC method
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END_DOC
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real, allocatable :: elec_coord_tmp(:,:,:)
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integer :: mod_align
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double precision :: E_loc_save(walk_num_dmc_max)
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double precision :: E_loc_save_tmp(walk_num_dmc_max)
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double precision :: psi_value_save(walk_num_dmc_max)
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double precision :: psi_value_save_tmp(walk_num_dmc_max)
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double precision :: dmc_weight(walk_num_dmc_max)
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integer :: trapped_walk_tmp(walk_num_dmc_max)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: E_loc_save
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: E_loc_save_tmp
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dmc_weight
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_value_save
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_value_save_tmp
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allocate ( elec_coord_tmp(mod_align(elec_num+1),3,walk_num_dmc_max) )
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psi_value_save = 0.d0
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psi_value_save_tmp = 0.d0
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dmc_weight = 1.d0
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! Initialization
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if (vmc_algo /= t_Brownian) then
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call abrt(irp_here,'DMC should run with Brownian algorithm')
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endif
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integer :: k, i_walk, i_step
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BEGIN_SHELL [ /usr/bin/python ]
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from properties import *
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t = """
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if (calc_$X) then
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!DIR$ VECTOR ALIGNED
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$X_dmc_block_walk = 0.d0
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!DIR$ VECTOR ALIGNED
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$X_dmc_block_walk_kahan = 0.d0
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!DIR$ VECTOR ALIGNED
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$X_2_dmc_block_walk = 0.d0
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!DIR$ VECTOR ALIGNED
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$X_2_dmc_block_walk_kahan = 0.d0
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endif
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"""
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for p in properties:
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print t.replace("$X",p[1])
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END_SHELL
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logical :: loop
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integer*8 :: cpu0, cpu1, cpu2, count_rate, count_max
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loop = .True.
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call system_clock(cpu0, count_rate, count_max)
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cpu2 = cpu0
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block_weight = 0.d0
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real, external :: accep_rate
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double precision :: delta, thr, E0
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thr = 2.d0/time_step_sq
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E0 = E_ref
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do while (loop)
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! Every walker makes a step
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do i_walk=1,walk_num_dmc
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integer :: i,j,l
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do l=1,3
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do i=1,elec_num+1
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elec_coord(i,l) = elec_coord_full_dmc(i,l,i_walk)
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enddo
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enddo
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TOUCH elec_coord
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double precision :: p,q
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real :: delta_x
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logical :: accepted
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call brownian_step(p,q,accepted,delta_x)
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if (accepted) then
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trapped_walk(i_walk) = 0
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else
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trapped_walk(i_walk) += 1
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endif
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if ( (trapped_walk(i_walk) < trapped_walk_max).and. &
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(psi_value * psi_value_save(i_walk) >= 0.d0) ) then
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delta = ((E_loc+E_loc_save(i_walk))*0.5d0 - E0) * p
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if ( delta > thr ) then
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dmc_weight(i_walk) = dexp(-dtime_step*thr)
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else if ( delta < -thr ) then
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dmc_weight(i_walk) = dexp(dtime_step*thr)
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else
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dmc_weight(i_walk) = dexp(-dtime_step*delta)
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endif
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else
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dmc_weight(i_walk) = 0.d0
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trapped_walk(i_walk) = 0
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endif
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elec_coord(elec_num+1,1) += p*time_step
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elec_coord(elec_num+1,2) = E_loc
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elec_coord(elec_num+1,3) = dmc_weight(i_walk)
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do l=1,3
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do i=1,elec_num+1
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elec_coord_full_dmc(i,l,i_walk) = elec_coord(i,l)
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enddo
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enddo
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psi_value_save(i_walk) = psi_value
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E_loc_save(i_walk) = E_loc
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BEGIN_SHELL [ /usr/bin/python ]
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from properties import *
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t = """
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if (calc_$X) then
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! Kahan's summation algorithm to compute these sums reducing the rounding error:
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! $X_dmc_block_walk += $X * dmc_weight(i_walk)
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! $X_2_dmc_block_walk += $X_2 * dmc_weight(i_walk)
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! see http://en.wikipedia.org/wiki/Kahan_summation_algorithm
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$X_dmc_block_walk_kahan($D2 3) = $X * dmc_weight(i_walk) - $X_dmc_block_walk_kahan($D2 1)
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$X_dmc_block_walk_kahan($D2 2) = $X_dmc_block_walk $D1 + $X_dmc_block_walk_kahan($D2 3)
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$X_dmc_block_walk_kahan($D2 1) = ($X_dmc_block_walk_kahan($D2 2) - $X_dmc_block_walk $D1 ) &
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- $X_dmc_block_walk_kahan($D2 3)
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$X_dmc_block_walk $D1 = $X_dmc_block_walk_kahan($D2 2)
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$X_2_dmc_block_walk_kahan($D2 3) = $X_2 * dmc_weight(i_walk) - $X_2_dmc_block_walk_kahan($D2 1)
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$X_2_dmc_block_walk_kahan($D2 2) = $X_2_dmc_block_walk $D1 + $X_2_dmc_block_walk_kahan($D2 3)
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$X_2_dmc_block_walk_kahan($D2 1) = ($X_2_dmc_block_walk_kahan($D2 2) - $X_2_dmc_block_walk $D1 ) &
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- $X_2_dmc_block_walk_kahan($D2 3)
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$X_2_dmc_block_walk $D1 = $X_2_dmc_block_walk_kahan($D2 2)
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endif
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"""
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for p in properties:
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if p[2] == "":
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D1 = ""
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D2 = ""
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else:
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D1 = "("+":"*(p[2].count(',')+1)+")"
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D2 = ":"*(p[2].count(',')+1)+","
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print t.replace("$X",p[1]).replace("$D1",D1).replace("$D2",D2)
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END_SHELL
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block_weight += dmc_weight(i_walk)
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enddo
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! Population control
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double precision :: sum_weight
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sum_weight = 0.d0
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do k=1,walk_num_dmc
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sum_weight += dmc_weight(k)
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enddo
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E0 = E_ref - log(sum_weight/real(walk_num)) * 0.1d0 /dtime_step
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! Branching
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integer :: ipos(walk_num_dmc_max), walk_num_dmc_new
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double precision, external :: qmc_ranf
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double precision :: r
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do k=1,walk_num_dmc
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do l=1,3
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do i=1,elec_num+1
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elec_coord_tmp(i,l,k) = elec_coord_full_dmc(i,l,k)
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enddo
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enddo
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psi_value_save_tmp(k) = psi_value_save(k)
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E_loc_save_tmp(k) = E_loc_save(k)
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trapped_walk_tmp(k) = trapped_walk(k)
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ipos(k) = k
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enddo
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walk_num_dmc_new = walk_num_dmc
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do k=1,walk_num_dmc
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r = qmc_ranf()
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if (dmc_weight(k) > 1.d0) then
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if ( 1.d0+r < dmc_weight(k) ) then
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walk_num_dmc_new = walk_num_dmc_new+1
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ipos(walk_num_dmc_new) = k
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endif
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else
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if ( r > dmc_weight(k) ) then
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ipos(k) = ipos(walk_num_dmc_new)
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walk_num_dmc_new = walk_num_dmc_new-1
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endif
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endif
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enddo
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walk_num_dmc = walk_num_dmc_new
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integer :: ipm
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do k=1,walk_num_dmc
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ipm = ipos(k)
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do l=1,3
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do i=1,elec_num+1
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elec_coord_full_dmc(i,l,k) = elec_coord_tmp(i,l,ipm)
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enddo
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enddo
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E_loc_save(k) = E_loc_save_tmp(ipm)
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psi_value_save(k) = psi_value_save_tmp(ipm)
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trapped_walk(k) = trapped_walk_tmp(ipm)
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enddo
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call system_clock(cpu1, count_rate, count_max)
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if (cpu1 < cpu0) then
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cpu1 = cpu1+cpu0
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endif
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loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
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if (cpu1-cpu2 > count_rate) then
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integer :: do_run
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call get_running(do_run)
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loop = loop.and.(do_run == t_Running)
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cpu2 = cpu1
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endif
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SOFT_TOUCH elec_coord_full_dmc psi_value psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z elec_coord
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enddo
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double precision :: factor
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factor = 1.d0/block_weight
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SOFT_TOUCH block_weight
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BEGIN_SHELL [ /usr/bin/python ]
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from properties import *
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t = """
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if (calc_$X) then
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$X_dmc_block_walk *= factor
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$X_2_dmc_block_walk *= factor
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endif
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"""
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for p in properties:
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print t.replace("$X",p[1])
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END_SHELL
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deallocate ( elec_coord_tmp )
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do k=1,min(walk_num,walk_num_dmc)
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do l=1,3
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do i=1,elec_num+1
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elec_coord_full(i,l,k) = elec_coord_full_dmc(i,l,k)
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enddo
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enddo
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enddo
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do k=walk_num_dmc+1,walk_num
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do l=1,3
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do i=1,elec_num+1
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elec_coord_full(i,l,k) = elec_coord_full_dmc(i,l,mod(k,walk_num_dmc)+1)
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enddo
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enddo
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enddo
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SOFT_TOUCH elec_coord_full
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_ref ]
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implicit none
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BEGIN_DOC
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! Weight of the DMC population
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END_DOC
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E_ref = 0.d0
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call get_simulation_E_ref(E_ref)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, trapped_walk, (walk_num_dmc_max) ]
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&BEGIN_PROVIDER [ integer, trapped_walk_max ]
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implicit none
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BEGIN_DOC
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! Number of steps when the walkers were trapped
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END_DOC
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trapped_walk = 0
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trapped_walk_max = 20
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END_PROVIDER
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BEGIN_PROVIDER [ integer, walk_num_dmc ]
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implicit none
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BEGIN_DOC
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! Current number of walkers in DMC
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END_DOC
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walk_num_dmc = walk_num
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END_PROVIDER
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BEGIN_PROVIDER [ integer, walk_num_dmc_max ]
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implicit none
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BEGIN_DOC
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! Max number of walkers in DMC
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END_DOC
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walk_num_dmc_max = max(3 * walk_num, 30)
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END_PROVIDER
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BEGIN_PROVIDER [ real, elec_coord_full_dmc, (elec_num+1,3,walk_num_dmc_max)]
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implicit none
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BEGIN_DOC
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! DMC population
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END_DOC
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integer :: i,k,l
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do k=1,walk_num
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do l=1,3
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do i=1,elec_num+1
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elec_coord_full_dmc(i,l,k) = elec_coord_full(i,l,k)
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enddo
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enddo
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enddo
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END_PROVIDER
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