From c2535ffa463e21e5b319b022936b5bf54c8d1836 Mon Sep 17 00:00:00 2001 From: Claudia Filippi Date: Thu, 15 Feb 2024 11:52:51 +0100 Subject: [PATCH] bug fixed in hpsie --- src/vmc/hpsie.f90 | 14 -------------- src/vmc/metrop_mov1_driftdif.f90 | 4 +--- 2 files changed, 1 insertion(+), 17 deletions(-) diff --git a/src/vmc/hpsie.f90 b/src/vmc/hpsie.f90 index 2bdb9290..3addf98b 100644 --- a/src/vmc/hpsie.f90 +++ b/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 diff --git a/src/vmc/metrop_mov1_driftdif.f90 b/src/vmc/metrop_mov1_driftdif.f90 index 89448b50..586c239d 100644 --- a/src/vmc/metrop_mov1_driftdif.f90 +++ b/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)