redo the zpsp syntax

src/crystalmod.f90

@@ -124,8 +124,6 @@ module crystalmod
      real*8, allocatable :: ws_x(:,:) !< vertices of the WS cell (cryst. coords.)
      logical :: isortho !< is the cell orthogonal?
      logical :: isortho_del !< is the reduced cell orthogonal?
-     ! core charges
-     integer :: zpsp(maxzat0)
 
      ! atomic environment of the cell
      integer :: nblock(3) ! number of environemt blocks

src/crystalmod@proc.f90

@@ -101,9 +101,6 @@ module subroutine struct_init(c)
     ! no 3d molecular crystals
     c%ismol3d = .false.
 
-    ! core charges
-    c%zpsp = -1
-
     ! the crystal is not initialized until struct_new is run
     c%file = ""
     c%isinit = .false.

src/crystalmod@write.f90

@@ -117,21 +117,14 @@ module subroutine struct_report(c,lcrys,lq)
     if (lq) then
        write (uout,'("+ List of atomic species: ")')
        write (uout,'("# spc = atomic species. Z = atomic number. name = atomic name (symbol).")')
-       write (uout,'("# Q = charge. ZPSP = pseudopotential charge.")')
+       write (uout,'("# Q = charge.")')
        write (uout,'("# ",99(A," "))') string("spc",3,ioj_center), &
           string("Z",3,ioj_center), string("name",7,ioj_center),&
-          string("Q",length=7,justify=ioj_center),&
-          string("ZPSP",length=4,justify=ioj_right)
+          string("Q",length=7,justify=ioj_center)
        do i = 1, c%nspc
-          str1 = " -- "
-          if (c%spc(i)%z > 0) then
-             if (c%zpsp(c%spc(i)%z) > 0) &
-                str1 = string(c%zpsp(c%spc(i)%z))
-          end if
           write (uout,'("  ",99(A," "))') string(i,3,ioj_center), &
              string(c%spc(i)%z,3,ioj_center), string(c%spc(i)%name,7,ioj_center),&
-             string(c%spc(i)%qat,'f',length=7,decimal=4,justify=ioj_right),&
-             str1
+             string(c%spc(i)%qat,'f',length=7,decimal=4,justify=ioj_right)
        end do
        write (uout,*)
     end if

src/fieldmod@proc.f90

@@ -179,14 +179,13 @@ module subroutine field_set_options(ff,line,errmsg)
              if (allocated(ff%wien%slm)) &
                 ff%wien%slm(:,1,:) = ff%wien%slm(:,1,:) * sqfp
           end if
-       else if (equal(word,'core')) then
-          ff%usecore = .true.
-       else if (equal(word,'nocore')) then
-          ff%usecore = .false.
        else if (equal(word,'numerical')) then
           ff%numerical = .true.
        else if (equal(word,'analytical')) then
           ff%numerical = .false.
+       else if (equal(word,'nocore')) then
+          ff%usecore = .false.
+          ff%zpsp = -1
        else if (equal(word,'typnuc')) then
           ok = eval_next(ff%typnuc,line,lp)
           if (.not.ok) then
@@ -210,6 +209,7 @@ module subroutine field_set_options(ff,line,errmsg)
           end if
           call ff%grid%normalize(norm,ff%c%omega)
        else if (equal(word,'zpsp')) then
+          ff%usecore = .true.
           do while (.true.)
              lp2 = lp
              word2 = getword(line,lp)
@@ -291,7 +291,7 @@ module subroutine field_new(f,seed,c,id,sptr,errmsg,ti)
     f%name = adjustl(trim(seed%fid))
 
     ! inherit the pseudopotential charges from the crystal
-    f%zpsp = c%zpsp
+    f%zpsp = -1
 
     ! set the default field flags
     call f%set_default_options()
@@ -481,7 +481,8 @@ module subroutine field_new(f,seed,c,id,sptr,errmsg,ti)
              f%name = "<generated>, promolecular grid"
           end if
        else
-          call c%promolecular_grid(f%grid,seed%n,zpsp=c%zpsp)
+          call f%set_options(seed%elseopt,errmsg) ! I need the zpsp now
+          call c%promolecular_grid(f%grid,seed%n,zpsp=f%zpsp)
           f%name = "<generated>, core grid"
        end if
        f%type = type_grid
@@ -573,12 +574,11 @@ module subroutine load_ghost(f,c,id,name,expr,sptr)
     f%id = id
     f%isinit = .true.
     f%type = type_ghost
-    f%usecore = .false.
     f%numerical = .true.
     f%exact = .false.
     f%name = adjustl(name)
     f%file = ""
-    f%zpsp = c%zpsp
+    f%zpsp = -1
     f%expr = expr
     f%sptr = sptr
     call f%init_cplist()
@@ -607,13 +607,12 @@ module subroutine load_promolecular(f,c,id,name,fr)
     else
        f%type = type_promol
     end if
-    f%usecore = .false.
     f%numerical = .false.
     f%exact = .false.
     f%name = adjustl(name)
     f%file = ""
     f%typnuc = -3
-    f%zpsp = c%zpsp
+    f%zpsp = -1
     call f%init_cplist()
 
   end subroutine load_promolecular
@@ -671,13 +670,12 @@ module subroutine load_as_fftgrid(f,c,id,name,g,ityp,isry_,n)
     elseif (ityp == ifformat_as_resample) then
        call f%grid%resample(g,n)
     end if
-    f%usecore = .false.
     f%numerical = .false.
     f%exact = .false.
     f%name = adjustl(name)
     f%file = ""
     f%typnuc = -3
-    f%zpsp = c%zpsp
+    f%zpsp = -1
     call f%init_cplist()
 
   end subroutine load_as_fftgrid

src/global@proc.F90

@@ -134,7 +134,7 @@ module subroutine critic_main()
           end if
 
           ! q/qat, zpsp, nocore
-       elseif (equal(word,'q') .or. equal(word,'qat') .or. equal(word,'zpsp') .or. equal(word,'nocore')) then
+       elseif (equal(word,'q') .or. equal(word,'qat')) then
           call check_structure_defined(ok)
           if (.not.ok) cycle
           call struct_charges(sy,line,ok)

src/integration@proc.f90

@@ -2675,15 +2675,7 @@ subroutine calc_di3_wannier(res,nmo,nbnd,nlat,nattr,nspin,atom1,atom2)
                    end do ! iat_b
                 end do ! iat_a
 
-                ! xxxx !
-                ! if (imo == kmo) then
-                !    fac = 1d0
-                ! else
-                !    fac = 2d0
-                ! end if
-
                 !$omp critical (addfa)
-                ! res%fa3(:,:,:,:,:,is) = res%fa3(:,:,:,:,:,is) + fac * f3temp
                 res%fa3(:,:,:,:,:,is) = res%fa3(:,:,:,:,:,is) + f3temp
                 !$omp end critical (addfa)
              end do ! kmo

src/struct_drivers@proc.f90

@@ -470,67 +470,36 @@ module subroutine struct_charges(s,line,oksyn)
     logical, intent(out) :: oksyn
 
     character(len=:), allocatable :: word
-    integer :: lp, nn, i, j, zpsp0(maxzat0)
+    integer :: lp, nn, i, j
     logical :: ok, do1
     real*8 :: xx
 
     oksyn = .false.
     lp = 1
     word = lgetword(line,lp)
-    zpsp0 = -2
-    if (equal(word,'q') .or. equal(word,'zpsp') .or. equal(word,'qat')) then
-       do1 = equal(word,'zpsp')
+    if (equal(word,'q') .or. equal(word,'qat')) then
        do while (.true.)
           word = getword(line,lp)
           if (len_trim(word) < 1) exit
           nn = zatguess(word)
           if (nn == -1) then
-             call ferror('struct_charges','Unknown atomic symbol in Q/QAT/ZPSP',faterr,line,syntax=.true.)
+             call ferror('struct_charges','Unknown atomic symbol in Q/QAT',faterr,line,syntax=.true.)
              return
           end if
           ok = eval_next(xx,line,lp)
           if (.not.ok) then
-             call ferror('struct_charges','Incorrect Q/QAT/ZPSP syntax',faterr,line,syntax=.true.)
+             call ferror('struct_charges','Incorrect Q/QAT syntax',faterr,line,syntax=.true.)
              return
           end if
-          if (.not.do1) then
-             do i = 1, s%c%nspc
-                if (s%c%spc(i)%z == nn) &
-                   s%c%spc(i)%qat = xx
-             end do
-          else
-             zpsp0(nn) = nint(xx)
-             if (nn > 0 .and. zpsp0(nn) > 0) &
-                call grid1_register_core(nn,zpsp0(nn))
-          end if
+          do i = 1, s%c%nspc
+             if (s%c%spc(i)%z == nn) &
+                s%c%spc(i)%qat = xx
+          end do
        end do
-    elseif (equal(word,'nocore')) then
-       zpsp0 = -1
-       word = getword(line,lp)
-       if (len_trim(word) > 0) then
-          call ferror('critic','Unknown extra keyword',faterr,line,syntax=.true.)
-          return
-       end if
     endif
     oksyn = .true.
 
-    ! fill the crystal zpsp
-    do j = 1, maxzat0
-       if (zpsp0(j) /= -2) &
-          s%c%zpsp(j) = zpsp0(j)
-    end do
-
-    ! fill the current fields zpsp
-    do i = 1, s%nf
-       if (s%f(i)%isinit) then
-          do j = 1, maxzat0
-             if (zpsp0(j) /= -2) &
-                s%f(i)%zpsp(j) = zpsp0(j)
-          end do
-       end if
-    end do
-
-    ! report the charges and zpsp
+    ! report the charges
     call s%c%report(.false.,.true.)
     call s%report(.false.,.false.,.false.,.false.,.false.,.true.,.false.)
 

tests/004_load/005_load-cubezpsp.cri

@@ -3,7 +3,7 @@
 ## check: 005_load-cubezpsp_02.line -a1e-10
 ## labels: regression quick
 crystal ../zz_source/qe-6.1/graphite/rho.cube
-load ../zz_source/qe-6.1/graphite/rho.cube zpsp C 4 core
+load ../zz_source/qe-6.1/graphite/rho.cube zpsp C 4
 line 0 0 3/4 1 1 3/4 101 file 005_load-cubezpsp_01.line field 1
 
 load ../zz_source/qe-6.1/graphite/rho.cube nocore

tests/004_load/032_load-core.cri

@@ -2,10 +2,11 @@
 ## labels: regression quick
 crystal ../zz_source/qe-6.1/graphite/rho.cube
 
-zpsp C 4
-load ../zz_source/qe-6.1/graphite/rho.cube core
-load ../zz_source/qe-6.1/graphite/rho.cube nocore
-load as core 10 10 10
-load as core sizeof 3
-load as "$1-$2-$4" sizeof 3
+load ../zz_source/qe-6.1/graphite/rho.cube zpsp C 4
+load ../zz_source/qe-6.1/graphite/rho.cube
+load as core 10 10 10 zpsp C 4
+load as core sizeof 3 zpsp C 4
+load as "$1-$2" sizeof 3
+reference 0
+point 0.1 0.2 0.3 all
 

tests/004_load/042_setfield.cri

@@ -19,7 +19,7 @@ setfield 3 trispline
 setfield 4 tricubic
 setfield 5 numerical
 setfield 6 analytical
-setfield 7 core zpsp c 4
+setfield 7 zpsp c 4
 setfield 8 nocore
 setfield 9 typnuc 1
 setfield 10 normalize 1.0

tests/004_load/050_load-corekeyw.cri

@@ -1,10 +1,10 @@
 ## check: 050_load-corekeyw.cro -a1e-10
 ## labels: regression quick
 crystal ../zz_source/qe-6.1/graphite/rho.cube
-load ../zz_source/qe-6.1/graphite/rho.cube core
+load ../zz_source/qe-6.1/graphite/rho.cube
 
 point 0 0 3/4
-zpsp C 4
+setfield 1 zpsp C 4
 point 0 0 3/4
-nocore
+setfield 1 nocore
 point 0 0 3/4

tests/004_load/ref/050_load-corekeyw.cro

@@ -13,7 +13,7 @@
   Average: 6.77829564E-02
   Max: 3.25200000E-01
   Interpolation mode (1=nearest,2=linear,3=spline,4=tricubic,5=smoothrho): 4
-  Use core densities? T
+  Use core densities? F
   Numerical derivatives? F
   Nuclear CP signature: -3
   Number of non-equivalent critical points: 2
@@ -40,16 +40,17 @@
      0.000000000E+00   0.000000000E+00   6.821697181E-01  
   Hessian eigenvalues: 6.821697181E-01  1.470218414E+00  2.188340358E+00  
 
-+ List of atomic species: 
-# spc = atomic species. Z = atomic number. name = atomic name (symbol).
-# Q = charge. ZPSP = pseudopotential charge.
-# spc  Z   name      Q    ZPSP 
-   1   6    C_     0.0000 4 
-
-* List of core and pseudopotential charges for each field
-# id  type   core?  ZPSP
-  0  promol   no   
-  1   grid    yes   C(4) 
++ Field number 1
+  Name: rho.cube
+  Source: ../zz_source/qe-6.1/graphite/rho.cube
+  Type: grid
+  Interpolation mode (1=nearest,2=linear,3=spline,4=tricubic,5=smoothrho): 4
+  Use core densities? T
+  Core charges (ZPSP): C(4)
+  Numerical derivatives? F
+  Nuclear CP signature: -3
+  Number of non-equivalent critical points: 2
+  Number of critical points in the unit cell: 4
 
 * POINT 0.0000000  0.0000000  0.7500000  
   Coordinates (bohr): 0.0000000  0.0000000  9.4901828  
@@ -69,16 +70,16 @@
     -1.620753029E+02  -2.701255046E+01  -1.373763895E+06  
   Hessian eigenvalues: -1.374364171E+06  -1.374363459E+06  -1.373718900E+06  
 
-+ List of atomic species: 
-# spc = atomic species. Z = atomic number. name = atomic name (symbol).
-# Q = charge. ZPSP = pseudopotential charge.
-# spc  Z   name      Q    ZPSP 
-   1   6    C_     0.0000  --  
-
-* List of core and pseudopotential charges for each field
-# id  type   core?  ZPSP
-  0  promol   no   
-  1   grid    yes  
++ Field number 1
+  Name: rho.cube
+  Source: ../zz_source/qe-6.1/graphite/rho.cube
+  Type: grid
+  Interpolation mode (1=nearest,2=linear,3=spline,4=tricubic,5=smoothrho): 4
+  Use core densities? F
+  Numerical derivatives? F
+  Nuclear CP signature: -3
+  Number of non-equivalent critical points: 2
+  Number of critical points in the unit cell: 4
 
 * POINT 0.0000000  0.0000000  0.7500000  
   Coordinates (bohr): 0.0000000  0.0000000  9.4901828  

tests/009_intgrid/001_yt_basic.cri

@@ -3,7 +3,7 @@
 
 crystal ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_DEN
 
-load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_PAWDEN core zpsp si 4 o 6
+load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_PAWDEN zpsp si 4 o 6
 load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_DEN
 
 reference 1

tests/009_intgrid/002_yt_options.cri

@@ -3,7 +3,7 @@
 
 crystal ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_DEN
 
-load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_PAWDEN core zpsp si 4 o 6
+load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_PAWDEN zpsp si 4 o 6
 load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_DEN
 
 reference 1

tests/009_intgrid/004_yt_plot.cri

@@ -21,7 +21,7 @@
 
 crystal ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_DEN
 
-load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_PAWDEN core zpsp si 4 o 6
+load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_PAWDEN zpsp si 4 o 6
 load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_DEN
 
 reference 1

tests/009_intgrid/005_bader_basic.cri

@@ -3,7 +3,7 @@
 
 crystal ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_DEN
 
-load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_PAWDEN core zpsp si 4 o 6
+load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_PAWDEN zpsp si 4 o 6
 load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_DEN
 
 reference 1

tests/009_intgrid/006_bader_options.cri

@@ -3,7 +3,7 @@
 
 crystal ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_DEN
 
-load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_PAWDEN core zpsp si 4 o 6
+load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_PAWDEN zpsp si 4 o 6
 load ../zz_source/abinit-8.10.3/quartz-paw/quartz_o_DEN
 
 reference 1