Merge branch 'main' into long-range-jas

src/dmc/prop_dmc.f90

@@ -47,7 +47,7 @@ subroutine prop_prt_dmc(iblk,ifinal,wgcum,wgcm2)
 
       icount=1
 
-      write(ounit,*) 'HELLO',nprop
+      !write(ounit,*) 'HELLO',nprop
       do i=1,nprop
          pav(i)=vprop_cum(i)/wgcum(1)
       enddo

src/module/m_ewald.f90

@@ -13,6 +13,7 @@ module ewald_mod
      save
  end module ewald_mod
 
+
  module periodic
      !> Arguments: cutg, cutg_big, cutr, glatt, glatt_inv,
      !> gnorm, gvec, igmult, igvec

src/vmc/new_parser_read_data.f90

@@ -2040,7 +2040,9 @@ subroutine read_basis_num_info_file(file_basis_num_info)
       use system,  only: nctype,newghostype
       use write_orb_loc_mod, only: write_orb_loc
       use mpitimer, only: elapsed_time
+      use control, only: ipr
 
+
     implicit none
 
     !   local use
@@ -2168,7 +2170,7 @@ subroutine read_basis_num_info_file(file_basis_num_info)
 
     write(ounit,*) "Orbital coefficients are written to the output.log file"
 
-    if (wid) call write_orb_loc()
+    if (wid .and. ipr.ge.3) call write_orb_loc()
 
 end subroutine read_basis_num_info_file
 

src/vmc/nonloc.f90

@@ -906,7 +906,7 @@ subroutine nonlocj_quad1(nxquad,xquad,iequad,x,r_en,rvec_en_quad,r_en_quad,ratio
       use contrl_per, only: iperiodic
       use da_jastrow4val, only: da_j
       use ewald_breakup, only: jastrow_longrange
-      use jastrow, only: isc,sspinn
+      use jastrow, only: isc,sspinn, nordc
       use m_force_analytic, only: iforce_analy
       use nonlpsi, only: dpsianl,dpsibnl,psianl,psibnl,psinl
       use precision_kinds, only: dp
@@ -1007,12 +1007,15 @@ subroutine nonlocj_quad1(nxquad,xquad,iequad,x,r_en,rvec_en_quad,r_en_quad,ratio
 
         fsn(i,j)=psibnl(rij,isb,ipar,iwfjas)
 
-! e-e-n terms
-        do ic=1,ncent
-          it=iwctype(ic)
-          fsn(i,j)=fsn(i,j) + &
-          psinl(rij,r_en_quad(iq,ic),r_en(jj,ic),it,iwfjas)
-        enddo
+        ! e-e-n terms
+        if(nordc.gt.1) then
+           do ic=1,ncent
+              it=iwctype(ic)
+              fsn(i,j)=fsn(i,j) + &
+              psinl(rij,r_en_quad(iq,ic),r_en(jj,ic),it,iwfjas)
+           enddo
+        end if
+
 
         fsumn=fsumn+fsn(i,j)-fso(i,j)
    45 continue
@@ -1056,7 +1059,7 @@ subroutine nonlocj_quad4(nxquad,xquad,iequad,x,r_en,rvec_en_quad,r_en_quad,ratio
       use bparm,   only: nocuspb,nspin2b
       use contrl_per, only: iperiodic
       use da_jastrow4val, only: da_j
-      use jastrow, only: isc,sspinn
+      use jastrow, only: isc,sspinn, nordc
       use m_force_analytic, only: iforce_analy
       use nonlpsi, only: dpsianl,dpsibnl,psianl,psibnl,psinl
       use precision_kinds, only: dp
@@ -1192,11 +1195,13 @@ subroutine nonlocj_quad4(nxquad,xquad,iequad,x,r_en,rvec_en_quad,r_en_quad,ratio
 ! The scaling is switched in psinl, so do not do it here.
       if(isc.ge.12) call scale_dist(rij,u,3)
 
+      if(nordc.gt.1) then
         do ic=1,ncent
           it=iwctype(ic)
           fsn(i,j)=fsn(i,j) + psinl(u,rr_en2_quad(ic),rr_en2(jj,ic),it,iwfjas)
         enddo
-
+      end if
+
         fsumn=fsumn+fsn(i,j)-fso(i,j)
       45 continue
       enddo

src/vmc/nonlpsi.f90

@@ -32,7 +32,7 @@ function psinl(u,rri,rrj,it,iwfjas)
       if(ijas.ge.5) call fatal_error('PSINL: ijas >= 5 not implemented')
 
       psinl=0.d0
-      if(nordc.le.1) return
+      !if(nordc.le.1) return
 
       if(nwftypejas.gt.1) iwf=iwfjas
 

src/vmc/parser.f90

@@ -1995,6 +1995,13 @@ subroutine parser
      qmckl_ctx = qmckl_context_create()
      write(ounit, *) " QMCkl initial context created  " , qmckl_ctx , " successfully "
 
+!    Activate this for super-fast QMCkl. Maybe, set a flag in input.
+!     rc = qmckl_set_numprec_precision(qmckl_ctx, 24)
+     rc = qmckl_set_numprec_precision(qmckl_ctx, 53)
+     if (rc .ne. QMCKL_SUCCESS) call fatal_error('INPUT: QMCkl error: Unable to set precision')
+!     write(ounit, *) " QMCkl precision set to 24 bits"
+     write(ounit, *) " QMCkl precision set to 53 bits"
+
      if(ioptorb.gt.0) then
 
        file_trexio_new = file_trexio(1:index(file_trexio,'.hdf5')-1)//'_orbchanged.hdf5'

src/vmc/properties.f90

@@ -294,7 +294,6 @@ subroutine sofk(ip)
       use prp001,   only: vprop
       use ewald,    only: cos_e_sum, sin_e_sum
       use periodic, only: igmult, ngnorm, ngvec
-
       use system, only: nelec
       use precision_kinds, only: dp
       implicit none
@@ -348,7 +347,6 @@ subroutine rhok(ip)
       use prp001,   only: vprop
       use ewald,    only: cos_e_sum, sin_e_sum
       use periodic, only: igmult, ngnorm, ngvec
-
       use system, only: nelec
       use precision_kinds, only: dp
       implicit none