mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-07 06:33:38 +01:00
Fixed Bug when block is too long
This commit is contained in:
parent
8733aa742e
commit
bb4b75e86b
@ -248,14 +248,15 @@ END_SHELL
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if (cpu1 < cpu0) then
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if (cpu1 < cpu0) then
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cpu1 = cpu1+cpu0
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cpu1 = cpu1+cpu0
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endif
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endif
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loop = dble(cpu1-cpu0) < dble(block_time)*dble(count_rate)
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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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if (cpu1-cpu2 > count_rate) then
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integer :: do_run
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integer :: do_run
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call get_running(do_run)
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call get_running(do_run)
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loop = do_run == t_Running
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loop = loop.and.(do_run == t_Running)
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cpu2 = cpu1
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cpu2 = cpu1
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endif
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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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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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enddo
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@ -319,11 +319,11 @@ END_SHELL
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if (cpu1 < cpu0) then
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if (cpu1 < cpu0) then
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cpu1 = cpu1+cpu0
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cpu1 = cpu1+cpu0
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endif
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endif
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loop = dble(cpu1-cpu0) < dble(block_time)*dble(count_rate)
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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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if (cpu1-cpu2 > count_rate) then
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integer :: do_run
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integer :: do_run
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call get_running(do_run)
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call get_running(do_run)
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loop = do_run == t_Running
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loop = loop.and.(do_run == t_Running)
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cpu2 = cpu1
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cpu2 = cpu1
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endif
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endif
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380
src/SAMPLING/pdmc_step.irp.f
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380
src/SAMPLING/pdmc_step.irp.f
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@ -0,0 +1,380 @@
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! Providers of *_pdmc_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_pdmc_block_walk $D1 ]
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&BEGIN_PROVIDER [ $T, $X_pdmc_block_walk_kahan $D2 ]
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&BEGIN_PROVIDER [ $T, $X_2_pdmc_block_walk $D1 ]
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&BEGIN_PROVIDER [ $T, $X_2_pdmc_block_walk_kahan $D2 ]
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implicit none
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BEGIN_DOC
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! pdMC averages of $X. Computed in E_loc_pdmc_block_walk
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END_DOC
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$X_pdmc_block_walk = 0.d0
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$X_pdmc_block_walk_kahan = 0.d0
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$X_2_pdmc_block_walk = 0.d0
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$X_2_pdmc_block_walk_kahan = 0.d0
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END_PROVIDER
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"""
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for p in properties:
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if p[1] != 'e_loc':
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if p[2] == "":
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D1 = ""
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D2 = ", (3)"
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else:
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D1 = ", ("+p[2][1:-1]+")"
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D2 = ", ("+p[2][1:-1]+",3)"
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print t.replace("$X",p[1]).replace("$T",p[0]).replace("$D1",D1).replace("$D2",D2)
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END_SHELL
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BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk ]
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&BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk ]
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&BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk_kahan, (3) ]
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&BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk_kahan, (3) ]
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implicit none
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include '../types.F'
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BEGIN_DOC
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! Properties averaged over the block using the PDMC method
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END_DOC
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real, allocatable :: elec_coord_tmp(:,:,:)
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integer :: mod_align
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double precision :: E_loc_save(4,walk_num_dmc_max)
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double precision :: psi_value_save(walk_num)
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double precision :: psi_value_save_tmp(walk_num)
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double precision :: pdmc_weight(walk_num)
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double precision, allocatable :: psi_grad_psi_inv_save(:,:,:)
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double precision, allocatable :: psi_grad_psi_inv_save_tmp(:,:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_grad_psi_inv_save
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_grad_psi_inv_save_tmp
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: E_loc_save
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_value_save
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_value_save_tmp
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: pdmc_weight
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allocate ( psi_grad_psi_inv_save(elec_num_8,3,walk_num) , &
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psi_grad_psi_inv_save_tmp(elec_num_8,3,walk_num) , &
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elec_coord_tmp(mod_align(elec_num+1),3,walk_num) )
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psi_value_save = 0.d0
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psi_value_save_tmp = 0.d0
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pdmc_weight = 1.d0
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! Initialization
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if (vmc_algo /= t_Brownian) then
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call abrt(irp_here,'PDMC should run with Brownian algorithm')
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endif
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integer :: k, i_walk, i_step
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BEGIN_SHELL [ /usr/bin/python ]
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from properties import *
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t = """
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if (calc_$X) then
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!DIR$ VECTOR ALIGNED
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$X_pdmc_block_walk = 0.d0
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!DIR$ VECTOR ALIGNED
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$X_pdmc_block_walk_kahan = 0.d0
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!DIR$ VECTOR ALIGNED
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$X_2_pdmc_block_walk = 0.d0
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!DIR$ VECTOR ALIGNED
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$X_2_pdmc_block_walk_kahan = 0.d0
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endif
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"""
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for p in properties:
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print t.replace("$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
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thr = 2.d0/time_step_sq
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logical :: first_loop
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first_loop = .True.
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if (walk_num > 1) then
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call abrt(irp_here,'walk_num > 1')
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endif
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integer :: info
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! double precision :: H(0:pdmc_n_diag/2,0:pdmc_n_diag/2), S(0:pdmc_n_diag/2,0:pdmc_n_diag/2), w(0:pdmc_n_diag/2), work(3*pdmc_n_diag+1)
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! H = 0.d0
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! S = 0.d0
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do while (loop)
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i_walk = 1
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if (.not.first_loop) then
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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(i,l,i_walk)
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enddo
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do i=1,elec_num
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psi_grad_psi_inv_x(i) = psi_grad_psi_inv_save(i,1,i_walk)
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psi_grad_psi_inv_y(i) = psi_grad_psi_inv_save(i,2,i_walk)
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psi_grad_psi_inv_z(i) = psi_grad_psi_inv_save(i,3,i_walk)
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enddo
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psi_value = psi_value_save(i_walk)
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E_loc = E_loc_save(1,i_walk)
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enddo
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SOFT_TOUCH elec_coord psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z psi_value E_loc
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else
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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(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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psi_value_save(i_walk) = psi_value
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E_loc_save(:,i_walk) = E_loc
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endif
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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 ( psi_value * psi_value_save(i_walk) >= 0.d0 ) then
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!2 delta = (E_loc+E_loc_save(1,i_walk))*0.5d0
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!3 delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0
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delta = (9.d0*E_loc+19.d0*E_loc_save(1,i_walk)-5.d0*E_loc_save(2,i_walk)+E_loc_save(3,i_walk))/24.d0
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! delta = -((-251.d0*E_loc)-646.d0*E_loc_save(1,i_walk)+264.d0*E_loc_save(2,i_walk)-&
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! 106.d0*E_loc_save(3,i_walk)+19.d0*E_loc_save(4,i_walk))/720.d0
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delta = (delta - E_ref)*p
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if (delta >= 0.d0) then
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pdmc_weight(i_walk) = dexp(-dtime_step*delta)
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else
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pdmc_weight(i_walk) = 2.d0-dexp(dtime_step*delta)
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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) = pdmc_weight(i_walk) * pdmc_pop_weight_mult(pdmc_n_diag)
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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,i_walk) = elec_coord(i,l)
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enddo
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enddo
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do i=1,elec_num
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psi_grad_psi_inv_save(i,1,i_walk) = psi_grad_psi_inv_x(i)
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psi_grad_psi_inv_save(i,2,i_walk) = psi_grad_psi_inv_y(i)
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psi_grad_psi_inv_save(i,3,i_walk) = psi_grad_psi_inv_z(i)
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enddo
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psi_value_save(i_walk) = psi_value
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E_loc_save(4,i_walk) = E_loc_save(3,i_walk)
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E_loc_save(3,i_walk) = E_loc_save(2,i_walk)
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E_loc_save(2,i_walk) = E_loc_save(1,i_walk)
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E_loc_save(1,i_walk) = E_loc
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if (dabs(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag)) > 1.d-15) then
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dmc_zv_weight = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag))
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dmc_zv_weight_half = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag/2))
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else
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dmc_zv_weight = 0.d0
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dmc_zv_weight_half = 0.d0
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endif
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TOUCH dmc_zv_weight dmc_zv_weight_half
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! do i=1,pdmc_n_diag+1
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! E_loc_zv(i) = E_loc * pdmc_pop_weight_mult(i-1) * pdmc_weight(i_walk) * dmc_zv_weight + (E_trial-E_loc) * dmc_zv_weight
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! E_loc_zv(i+pdmc_n_diag+1) = pdmc_pop_weight_mult(i-1) * pdmc_weight(i_walk) * dmc_zv_weight
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! enddo
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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_pdmc_block_walk += $X * pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk)
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! $X_2_pdmc_block_walk += $X_2 * pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk)
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! see http://en.wikipedia.org/wiki/Kahan_summation_algorithm
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$X_pdmc_block_walk_kahan($D2 3) = $X * pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk) - $X_pdmc_block_walk_kahan($D2 1)
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$X_pdmc_block_walk_kahan($D2 2) = $X_pdmc_block_walk $D1 + $X_pdmc_block_walk_kahan($D2 3)
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$X_pdmc_block_walk_kahan($D2 1) = ($X_pdmc_block_walk_kahan($D2 2) - $X_pdmc_block_walk $D1 ) &
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- $X_pdmc_block_walk_kahan($D2 3)
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$X_pdmc_block_walk $D1 = $X_pdmc_block_walk_kahan($D2 2)
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$X_2_pdmc_block_walk_kahan($D2 3) = $X_2 * pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk) - $X_2_pdmc_block_walk_kahan($D2 1)
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$X_2_pdmc_block_walk_kahan($D2 2) = $X_2_pdmc_block_walk $D1 + $X_2_pdmc_block_walk_kahan($D2 3)
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$X_2_pdmc_block_walk_kahan($D2 1) = ($X_2_pdmc_block_walk_kahan($D2 2) - $X_2_pdmc_block_walk $D1 ) &
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- $X_2_pdmc_block_walk_kahan($D2 3)
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$X_2_pdmc_block_walk $D1 = $X_2_pdmc_block_walk_kahan($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 += pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk)
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pdmc_pop_weight_mult(0) = 1.d0/pdmc_weight(i_walk)
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! do k=0,pdmc_n_diag/2
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! do l=0,pdmc_n_diag/2
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! H(k,l) += E_loc*pdmc_pop_weight_mult(k+l) * pdmc_weight(i_walk)
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! S(k,l) += pdmc_pop_weight_mult(k+l) * pdmc_weight(i_walk)
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! enddo
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! enddo
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! H = H + (E_trial - E_loc)
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! else
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! pdmc_weight(i_walk) = 1.d0
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! pdmc_pop_weight(:,:) = 1.d0
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! pdmc_pop_weight_mult(:) = 1.d0
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! endif
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do k=1,pdmc_n_diag
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! Move to the next projection step
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if (pdmc_projection(pdmc_n_diag) > 0) then
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pdmc_projection_step(k) = mod(pdmc_projection_step(k),pdmc_projection(k))+1
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else
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pdmc_projection_step(k) = 1
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endif
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! Eventually, recompute the weight of the population
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if (pdmc_projection_step(k) == k) then
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pdmc_pop_weight_mult(k) = 1.d0
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do l=1,pdmc_projection(k)
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pdmc_pop_weight_mult(k) *= pdmc_pop_weight(l,k)
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enddo
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endif
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! Remove contribution of the old value of the weight at the new
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! projection step
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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
|
||||||
|
|
||||||
|
|
||||||
|
call system_clock(cpu1, count_rate, count_max)
|
||||||
|
if (cpu1 < cpu0) then
|
||||||
|
cpu1 = cpu1+cpu0
|
||||||
|
endif
|
||||||
|
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
|
||||||
|
if (cpu1-cpu2 > count_rate) then
|
||||||
|
integer :: do_run
|
||||||
|
call get_running(do_run)
|
||||||
|
loop = loop.and.(do_run == t_Running)
|
||||||
|
cpu2 = cpu1
|
||||||
|
endif
|
||||||
|
|
||||||
|
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
|
||||||
|
|
||||||
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
|
from properties import *
|
||||||
|
t = """
|
||||||
|
if (calc_$X) then
|
||||||
|
$X_pdmc_block_walk *= factor
|
||||||
|
$X_2_pdmc_block_walk *= factor
|
||||||
|
endif
|
||||||
|
"""
|
||||||
|
for p in properties:
|
||||||
|
print t.replace("$X",p[1])
|
||||||
|
END_SHELL
|
||||||
|
|
||||||
|
! H(0,0) = H(3,3)
|
||||||
|
! H(1,0) = H(4,3)
|
||||||
|
! H(0,1) = H(3,4)
|
||||||
|
! H(1,1) = H(4,4)
|
||||||
|
! S(0,0) = S(3,3)
|
||||||
|
! S(1,0) = S(4,3)
|
||||||
|
! S(0,1) = S(3,4)
|
||||||
|
! S(1,1) = S(4,4)
|
||||||
|
!
|
||||||
|
! print *, H(0,0)/S(0,0)
|
||||||
|
! print *, H(1,1)/S(1,1)
|
||||||
|
! print *, ''
|
||||||
|
!
|
||||||
|
! call dsygv(1, 'N', 'U', pdmc_n_diag/2+1, H, pdmc_n_diag/2+1, S, pdmc_n_diag/2+1, w, work, 3*(pdmc_n_diag+1), info)
|
||||||
|
! call dsygv(1, 'N', 'U', 2, H, pdmc_n_diag/2+1, S, pdmc_n_diag/2+1, w, work, 3*(pdmc_n_diag+1), info)
|
||||||
|
! E_loc_zv_diag_pdmc_block_walk = w(0)
|
||||||
|
! print *, w
|
||||||
|
|
||||||
|
deallocate ( elec_coord_tmp, psi_grad_psi_inv_save, psi_grad_psi_inv_save_tmp )
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, pdmc_projection, (pdmc_n_diag) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, pdmc_projection_step, (pdmc_n_diag) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of projection steps for PDMC
|
||||||
|
END_DOC
|
||||||
|
real :: pdmc_projection_time
|
||||||
|
pdmc_projection_time = 1.
|
||||||
|
call get_simulation_srmc_projection_time(pdmc_projection_time)
|
||||||
|
pdmc_projection(pdmc_n_diag) = int( pdmc_projection_time/time_step)
|
||||||
|
integer :: k
|
||||||
|
do k=1,pdmc_n_diag-1
|
||||||
|
pdmc_projection(k) = k*pdmc_projection(pdmc_n_diag)/pdmc_n_diag
|
||||||
|
enddo
|
||||||
|
pdmc_projection_step(:) = 0
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, pdmc_pop_weight, (0:pdmc_projection(pdmc_n_diag)+1,pdmc_n_diag) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Population weight of PDMC
|
||||||
|
END_DOC
|
||||||
|
pdmc_pop_weight(:,:) = 1.d0
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, pdmc_pop_weight_mult, (0:pdmc_n_diag) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Population weight of PDMC
|
||||||
|
END_DOC
|
||||||
|
pdmc_pop_weight_mult(:) = 1.d0
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, pdmc_n_diag ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Size of the matrix to diagonalize
|
||||||
|
END_DOC
|
||||||
|
pdmc_n_diag = 8
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -319,11 +319,11 @@ END_SHELL
|
|||||||
if (cpu1 < cpu0) then
|
if (cpu1 < cpu0) then
|
||||||
cpu1 = cpu1+cpu0
|
cpu1 = cpu1+cpu0
|
||||||
endif
|
endif
|
||||||
loop = dble(cpu1-cpu0) < dble(block_time)*dble(count_rate)
|
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
|
||||||
if (cpu1-cpu2 > count_rate) then
|
if (cpu1-cpu2 > count_rate) then
|
||||||
integer :: do_run
|
integer :: do_run
|
||||||
call get_running(do_run)
|
call get_running(do_run)
|
||||||
loop = do_run == t_Running
|
loop = loop.and.(do_run == t_Running)
|
||||||
cpu2 = cpu1
|
cpu2 = cpu1
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
|||||||
@ -132,11 +132,11 @@ END_SHELL
|
|||||||
if (cpu1 < cpu0) then
|
if (cpu1 < cpu0) then
|
||||||
cpu1 = cpu1+cpu0
|
cpu1 = cpu1+cpu0
|
||||||
endif
|
endif
|
||||||
loop = dble(cpu1-cpu0)*dble(walk_num) < dble(block_time)*dble(count_rate)
|
loop = dble(cpu1-cpu0)*dble(walk_num)/dble(count_rate) < block_time
|
||||||
if (cpu1-cpu2 > count_rate) then
|
if (cpu1-cpu2 > count_rate) then
|
||||||
integer :: do_run
|
integer :: do_run
|
||||||
call get_running(do_run)
|
call get_running(do_run)
|
||||||
loop = do_run == t_Running
|
loop = loop.and.(do_run == t_Running)
|
||||||
cpu2 = cpu1
|
cpu2 = cpu1
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user