Created pdmc_weight

src/PROPERTIES/properties_energy.irp.f

@@ -156,6 +156,14 @@ BEGIN_PROVIDER [ double precision, E_kin_elec, (elec_num) ]
   
 END_PROVIDER
 
+BEGIN_PROVIDER [ double precision, dmc_zv_weight ]
+ implicit none
+ BEGIN_DOC
+ ! Weight for Zero-variance in DMC
+ END_DOC
+ dmc_zv_weight = 1.d0
+END_PROVIDER
+
 
 !==========================================================================!
 ! PROPERTIES                                                              !
@@ -253,7 +261,11 @@ BEGIN_PROVIDER [ double precision, E_loc_zv ]
  BEGIN_DOC
  ! Zero-variance parameter on E_loc
  END_DOC
- E_loc_zv = E_trial
+ E_loc_zv  = E_loc + (E_trial-E_loc) * dmc_zv_weight
+
+ E_loc_zv_min = min(E_loc_zv,E_loc_zv_min)
+ E_loc_zv_max = max(E_loc_zv,E_loc_zv_max)
+ SOFT_TOUCH E_loc_zv_min E_loc_zv_max
 END_PROVIDER
 
 

src/SAMPLING/pdmc_step.irp.f

@@ -172,14 +172,12 @@ END_SHELL
      psi_value_save(i_walk) = psi_value
      E_loc_save(i_walk) = E_loc
 
-    if (calc_E_loc_zv) then
-      if (dabs(pdmc_weight(i_walk)*pop_weight_mult) > 1.d-6) then
-        E_loc_zv  = E_loc + (E_trial-E_loc)/(pdmc_weight(i_walk)*pop_weight_mult)
-      else
-        E_loc_zv = 0.d0
-      endif
-      TOUCH E_loc_zv
-    endif
+     if (dabs(pdmc_weight(i_walk)*pop_weight_mult) > 1.d-6) then
+       dmc_zv_weight = 1.d0/(pdmc_weight(i_walk)*pop_weight_mult)
+     else
+       dmc_zv_weight = 0.d0
+     endif
+     TOUCH dmc_zv_weight
 
 BEGIN_SHELL [ /usr/bin/python ]
 from properties import *