More cleanup; update on what is left to do

CPV/src/cp_restart_new.f90

@@ -77,7 +77,8 @@ MODULE cp_restart_new
       USE mp,                       ONLY : mp_sum, mp_barrier
       USE fft_base,                 ONLY : dfftp, dffts, dfftb
       USE fft_rho,                  ONLY : rho_r2g
-      USE upf_ions,                 ONLY : n_atom_wfc, upf
+      USE upf_ions,                 ONLY : n_atom_wfc
+      USE uspp_param,               ONLY : upf
       USE london_module,            ONLY : scal6, lon_rcut, in_c6
       USE tsvdw_module,             ONLY : vdw_isolated, vdw_econv_thr
       USE wrappers,                 ONLY : f_copy

Modules/ions_base.f90

@@ -11,7 +11,7 @@
 
       USE kinds,      ONLY : DP
       USE parameters, ONLY : ntypx
-      USE upf_ions,   ONLY : nsp
+      USE uspp_param, ONLY : nsp
       !
       IMPLICIT NONE
       SAVE

Modules/make.depend

@@ -157,7 +157,7 @@ io_files.o : kind.o
 io_files.o : mp_images.o
 io_files.o : parameters.o
 io_files.o : wrappers.o
-ions_base.o : ../upflib/upf_ions.o
+ions_base.o : ../upflib/uspp.o
 ions_base.o : cell_base.o
 ions_base.o : constants.o
 ions_base.o : io_global.o

PW/src/setup.f90

@@ -67,7 +67,8 @@ SUBROUTINE setup()
                                  lbands, use_para_diag, gamma_only, &
                                  restart, use_gpu
   USE cellmd,             ONLY : calc
-  USE upf_ions,           ONLY : upf, n_atom_wfc
+  USE upf_ions,           ONLY : n_atom_wfc
+  USE uspp_param,         ONLY : upf
   USE uspp,               ONLY : okvan
   USE ldaU,               ONLY : lda_plus_u, init_lda_plus_u
   USE bp,                 ONLY : gdir, lberry, nppstr, lelfield, lorbm, nx_el,&

upflib/TODO_upflib.md

@@ -15,20 +15,13 @@
    - constants  => upf_const
 
 * TO BE DONE: 
-  - ions_base points to upf_ions for variables na(npsx), nax, nat, ityp, nsp.
-    The latter points to uspp for nsp and to upf_params for npsx (this is
-    similar to but not exactly the same as variables ntypx in ions_base)
-    These variables are however used in a very few places inside upflib:
-    init_at_1.f90:  USE upf_ions,     ONLY : ntyp => nsp
-    init_us_1.f90:  USE upf_ions,     ONLY : ntyp => nsp, ityp, nat
-    init_us_1.f90:  USE upf_ions,     ONLY : ntyp => nsp
-    init_us_2_base.f90:  USE upf_ions,     ONLY : nat, ntyp => nsp, ityp
-    init_us_2_base_gpu.f90:  USE upf_ions,     ONLY : nat, ntyp => nsp, ityp
-    while na, nax are never used
-  - first step: pass ntyp, nat, ityp as arguments, remove reference to upf_ions
-    DONE
-  - second step: nsp becomes an internal variable, not to be exported
-  - finally, upf_ions can be deleted and its variables moved back to ions_base
+  - ions_base points to uspp_param for variable nsp: is this desirable?
+    There are two variables, ntyp (number of types of atoms) and nsp
+    (number of types of pseudopotentials), that are not exactly the same 
+    but they are in practice. Same for ntypx/nspx. Should we always pass
+    ntyp/nsp as argument, or always use the value in the module, or what?
+    Now there is a mixture of the two cases.
+  - upf_ions now contains just a function n_atom_wfc: move somewhere else?
   - upf_spinorb contains just two variables: merge into uspp?
 
 * upflib restructuring:

upflib/upf_ions.f90

@@ -8,11 +8,9 @@
 !
 MODULE upf_ions
   !
-  USE uspp_param,   ONLY : nsp, upf
   IMPLICIT NONE
-  SAVE
-  !     nsp       = number of species
-  !
+  PRIVATE
+  PUBLIC :: n_atom_wfc
   
 CONTAINS
   !
@@ -22,6 +20,8 @@ CONTAINS
   !
   ! ... Find number of starting atomic orbitals
   !
+  USE uspp_param,   ONLY : upf
+  !
   IMPLICIT NONE
   !
   INTEGER,            INTENT(IN) :: nat, ityp(nat)