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Fixed explosion of population for BeH

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This commit is contained in:
Anthony Scemama 2018-07-13 11:36:50 +02:00
parent f2fb5fec11
commit 38933ba9c8
1 changed files with 2 additions and 1 deletions
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3
src/SAMPLING/srmc_step.irp.f
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@ -143,7 +143,6 @@ END_SHELL
logical :: accepted logical :: accepted
call brownian_step(p,q,accepted,delta_x) 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(1,i_walk))*0.5d0 ! delta = (E_loc+E_loc_save(1,i_walk))*0.5d0
! delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0 ! delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0
@ -186,6 +185,8 @@ END_SHELL
! !
! endif ! endif
if ( (psi_value * psi_value_save(i_walk) >= 0.d0).and.(srmc_weight(i_walk) > 1.d-4) ) then
elec_coord(elec_num+1,1) += p*time_step elec_coord(elec_num+1,1) += p*time_step
elec_coord(elec_num+1,2) = E_loc elec_coord(elec_num+1,2) = E_loc
elec_coord(elec_num+1,3) = srmc_weight(i_walk) * srmc_pop_weight_mult elec_coord(elec_num+1,3) = srmc_weight(i_walk) * srmc_pop_weight_mult