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

Better time step error

This commit is contained in:
Anthony Scemama 2016-06-24 09:14:18 +02:00
parent 605ee8018c
commit ec1b794893
1 changed files with 19 additions and 12 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

31
src/SAMPLING/pdmc_step.irp.f
View File

@ -44,8 +44,7 @@ END_SHELL
real, allocatable :: elec_coord_tmp(:,:,:)
integer :: mod_align
double precision :: E_loc_save(walk_num_dmc_max)
double precision :: E_loc_save_tmp(walk_num_dmc_max)
double precision :: E_loc_save(4,walk_num_dmc_max)
double precision :: psi_value_save(walk_num)
double precision :: psi_value_save_tmp(walk_num)
double precision :: pdmc_weight(walk_num)
@ -54,7 +53,6 @@ END_SHELL
!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 :: pdmc_weight
@ -131,7 +129,7 @@ END_SHELL
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)
E_loc = E_loc_save(1,i_walk)
enddo
SOFT_TOUCH elec_coord psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z psi_value E_loc
else
@ -142,7 +140,7 @@ END_SHELL
enddo
TOUCH elec_coord
psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc
E_loc_save(:,i_walk) = E_loc
endif
double precision :: p,q
@ -151,13 +149,19 @@ END_SHELL
call brownian_step(p,q,accepted,delta_x)
! if ( psi_value * psi_value_save(i_walk) >= 0.d0 ) then
delta = ((E_loc+E_loc_save(i_walk))*0.5d0 - E_ref) * p
if ( delta > thr ) then
pdmc_weight(i_walk) = dexp(-dtime_step*thr)
else if ( delta < -thr ) then
pdmc_weight(i_walk) = dexp(dtime_step*thr)
else
!2 delta = (E_loc+E_loc_save(1,i_walk))*0.5d0
!3 delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0
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
! delta = -((-251.d0*E_loc)-646.d0*E_loc_save(1,i_walk)+264.d0*E_loc_save(2,i_walk)-&
! 106.d0*E_loc_save(3,i_walk)+19.d0*E_loc_save(4,i_walk))/720.d0
delta = (delta - E_ref)*p
if (delta >= 0.d0) then
pdmc_weight(i_walk) = dexp(-dtime_step*delta)
else
pdmc_weight(i_walk) = 2.d0-dexp(dtime_step*delta)
endif
elec_coord(elec_num+1,1) += p*time_step
elec_coord(elec_num+1,2) = E_loc
@ -174,7 +178,10 @@ END_SHELL
enddo
psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc
E_loc_save(4,i_walk) = E_loc_save(3,i_walk)
E_loc_save(3,i_walk) = E_loc_save(2,i_walk)
E_loc_save(2,i_walk) = E_loc_save(1,i_walk)
E_loc_save(1,i_walk) = E_loc
if (dabs(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag)) > 1.d-15) then
dmc_zv_weight = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag))