LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-12-31 00:25:40 +01:00
Code Releases Activity

Fixed v1

Browse Source
This commit is contained in:
Anthony Scemama 2021-05-24 16:05:15 +02:00
parent 0195aaa166
commit 91f809b973
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

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

@ -252,7 +252,7 @@ BEGIN_PROVIDER [ double precision, E_loc ]
enddo enddo
! Avoid divergence of E_loc and population explosion ! Avoid divergence of E_loc and population explosion
if (do_pseudo .and. qmc_method == 'DMC' ) then if (do_pseudo .and. (qmc_method == t_DMC) ) then
double precision :: delta_e double precision :: delta_e
delta_e = E_loc-E_ref delta_e = E_loc-E_ref
E_loc = E_ref + delta_e * dexp(-dabs(delta_e)*time_step_sq) E_loc = E_ref + delta_e * dexp(-dabs(delta_e)*time_step_sq)