bug fixed in hpsie

src/vmc/hpsie.f90

@@ -36,21 +36,8 @@ subroutine psie(iel,coord,psid,psij,ipass,iflag)
 
 ! Calculates wave function
 
-! dimension coord(3,*),psid(*)
-
       iwf=iwftype(1)
 
-      do i=1,iel-1
-       do k=1,3
-        coord(k,i)=xold(k,i)
-       enddo
-      enddo
-      do i=iel+1,nelec
-       do k=1,3
-        coord(k,i)=xold(k,i)
-       enddo
-      enddo
-
       call distances(iel,coord)
 
       if(ianalyt_lap.eq.1) then
@@ -72,7 +59,6 @@ subroutine psie(iel,coord,psid,psij,ipass,iflag)
       enddo
       if(icheck.eq.1) return
 
-
       call multideterminante(iel)
 
 ! combine determinantal quantities to obtain trial wave function

src/vmc/metrop_mov1_driftdif.f90

@@ -59,7 +59,6 @@ subroutine metrop1(ipass,irun)
 
       integer :: i, iab, ic, iel, iflag_dn
       integer :: iflag_up, iflagb, iflagt, iflagz
-!     integer :: ifr, igeometrical, ii, ipass
       integer :: ifr, ii, ipass
       integer :: irun, istate, itryn, itryo
       integer :: j, jel, k, nearn
@@ -272,14 +271,13 @@ subroutine metrop1(ipass,irun)
         do ic=1,3
           xnew(ic,i)=xold(ic,i)
         enddo
-!       if(igeometrical.eq.0) call distancese_restore(i)
+        call distancese_restore(i)
       endif
 
       call update_ymat(i)
 
       enddo
 
-
 ! loop over secondary configurations
       do ifr=2,nforce
         call strech(xold,xstrech,ajacob,ifr,1)