introducing long range Jastrow + cleaning

src/dmc/CMakeLists.txt

@@ -3,7 +3,6 @@ file(GLOB DMC_SOURCE
   acues1_reduce.f90
   averages.f90
   dumper.f90
-  gauss.f90
   main.f90
   mmpol_reduce.f90
   nonloc_grid.f90

src/dmc/prop_dmc.f90

@@ -11,8 +11,9 @@ subroutine prop_prt_dmc(iblk,ifinal,wgcum,wgcm2)
       use contrl_file, only: ounit
       use control_dmc, only: dmc_nconf,dmc_nstep
       use multiple_geo, only: MFORCE
+      use periodic, only: gnorm, gvec, ngvec
       use precision_kinds, only: dp
-      use properties, only: MAXPROP
+      use properties_mod, only: gnormf
       use prp000,  only: iprop,ipropprt,nprop
       use prp003,  only: cc_nuc,vprop_cm2,vprop_cum
       use system,  only: nelec
@@ -22,13 +23,13 @@ subroutine prop_prt_dmc(iblk,ifinal,wgcum,wgcm2)
       integer :: i, iblk, icount, ifinal, iperr
       real(dp) :: dip, diperr, dipx, dipy
       real(dp) :: dipz, evalg_eff
-      real(dp) :: rtevalg_eff1
+      real(dp) :: rtevalg_eff1, norm_aux
       real(dp), dimension(MFORCE) :: wgcum
       real(dp), dimension(MFORCE) :: wgcm2
-      real(dp), dimension(MAXPROP) :: perr
-      real(dp), dimension(MAXPROP) :: pav
+      real(dp), dimension(nprop) :: perr
+      real(dp), dimension(nprop) :: pav
 
-      character (len=3) pnames(MAXPROP)
+      character (len=3) pnames(6)
       data pnames /'X  ','Y  ','Z  ','XX ','YY ','ZZ '/
       data icount /1/
       save icount
@@ -46,8 +47,12 @@ subroutine prop_prt_dmc(iblk,ifinal,wgcum,wgcm2)
 
       icount=1
 
+      write(ounit,*) 'HELLO',nprop
+      do i=1,nprop
+         pav(i)=vprop_cum(i)/wgcum(1)
+      enddo
+
       do i=1,nprop
-        pav(i)=vprop_cum(i)/wgcum(1)
         if(iblk.eq.1) then
           perr(i)=0
          else
@@ -60,7 +65,23 @@ subroutine prop_prt_dmc(iblk,ifinal,wgcum,wgcm2)
          else
           evalg_eff=dmc_nconf*dmc_nstep*rn_eff(wgcum(1),wgcm2(1))
           rtevalg_eff1=dsqrt(evalg_eff-1)
-          write(ounit,'(''property '',a3,t17,f12.7,'' +-'',f11.7,f9.5)') pnames(i),pav(i),perr(i),perr(i)*rtevalg_eff1
+          if(i.le.6) then
+              write(ounit,'(''property '',a3,t17,f12.7,'' +-'' &
+             ,f11.7,f9.5)') pnames(i),pav(i),perr(i),perr(i)*rtevalg_eff1
+           elseif(i.le.(6+ngvec-1)) then
+             call gnormf(3,gvec(1,i-5), norm_aux)
+              write(ounit,'(''s(k)     '',t17,f12.7,f12.7,'' +-'' &
+              ,f12.7,f12.7,f22.7)') norm_aux,pav(i),perr(i),perr(i)*rtevalg_eff1, &
+              pav(i)-(pav(i+ngvec-1)**2)-(pav(i+2*(ngvec-1))**2) 
+           elseif(i.le.(6+2*(ngvec-1))) then
+             call gnormf(3,gvec(1,i-5-ngvec+1), norm_aux)
+              write(ounit,'(''cos(kr)  '',t17,f12.7,f12.7,'' +-'' &
+              ,f12.7,f12.7)') norm_aux,pav(i),perr(i),perr(i)*rtevalg_eff1
+           else
+             call gnormf(3,gvec(1,i-5-2*(ngvec-1)), norm_aux)
+              write(ounit,'(''sin(kr)  '',t17,f12.7,f12.7,'' +-'' &
+              ,f12.7,f12.7)') norm_aux,pav(i),perr(i),perr(i)*rtevalg_eff1
+          endif
         endif
       enddo
 !....dipole

src/dmc/prop_reduce.f90

@@ -6,17 +6,16 @@ subroutine prop_reduce(wgsum)
       use mpi
       use mpiconf, only: wid
       use precision_kinds, only: dp
-      use properties, only: MAXPROP
       use prp000,  only: iprop,nprop
       use prp003,  only: vprop_cm2,vprop_cum,vprop_sum
 
       implicit none
 
       integer :: i, ierr
       real(dp) :: vpnow, wgsum
-      real(dp), dimension(MAXPROP) :: vp2sum
-      real(dp), dimension(MAXPROP) :: vpcollect
-      real(dp), dimension(MAXPROP) :: vp2collect
+      real(dp), dimension(nprop) :: vp2sum
+      real(dp), dimension(nprop) :: vpcollect
+      real(dp), dimension(nprop) :: vp2collect
 
 
 

src/module/m_allocation.f90

@@ -8,7 +8,7 @@ module allocation_mod
       use m_efield, only: allocate_m_efield,deallocate_m_efield
       use m_estimators, only: allocate_m_estimators
       use m_estimators, only: deallocate_m_estimators
-      use m_ewald, only: allocate_m_ewald,deallocate_m_ewald
+      use m_ewald, only: deallocate_m_ewald
       use m_force, only: allocate_m_force,deallocate_m_force
       use m_gradhess, only: allocate_m_gradhess,deallocate_m_gradhess
       use m_grdnt, only: allocate_m_grdnt,deallocate_m_grdnt
@@ -41,7 +41,6 @@ subroutine allocate_vmc()
         call allocate_m_deriv
         call allocate_m_efield
         call allocate_m_estimators
-        call allocate_m_ewald
         call allocate_m_force
         call allocate_m_gradhess
         call allocate_m_grdnt