Minor changes

upflib/TODO_upflib.md

@@ -16,14 +16,23 @@
    - nsp in ions_base points to nsp in uspp_param
 
 * TO BE DONE: 
+
+  - PP files:
+    semilocal Vnl and human-readable sections are not read, but they should:
+    converters may make a good usage of that information
+    How to read from a given record in fortran (without direct I/O) ?
+    fseek, ftell, pos= identifier, stream I/O?
+
   - set the correct value of nsp in uspp_param when allocate_uspp is called,
     use it ONLY inside upflib, remove link of nsp in ions_base to uspp_param
   - nh(:) is allocated in init_uspp_dims, but maybe it should allocated
     together with upf(:), when upf is read? Or maybe nh should be part of upf?
     It is used in many many places, though!
+
   - Merge pseudopotential_indexes from CPV/src/pseudopot_sub.f90 with the
     uspp initialization in upflib (init_us_1 etc); merge qvan2b and qvan2
     (requires merge of interpolation tables qrad and qradb)
+
   - upf_ions now contains just a function n_atom_wfc: move somewhere else?
   - upf_spinorb contains just two variables: merge into uspp? add to it
     the two functions spinor and sph_ind used only for spin-orbit?
@@ -31,6 +40,7 @@
     and should be used to dimension arrays where l=0,...,L. The dimension
     of spherical harmonics (2*lmaxkb+1)^2 is something different and should
     be stored in a different variable (something like ylmdim, or maxlm)
+
   - Names of interpolation tables and related routines are random:
       CP     PW      new name? 	     contains 	         computed in
     betagx   tab     tab_beta      beta(G) functions	compute_betagx,
@@ -42,10 +52,10 @@
                     (tab_atrho     atomic rho(G)	to be done)
                     (tab_vloc      local potential	to be done)
 
+
 * upflib restructuring:
   - shall we keep just one src folder ? or structure it a bit more, such as
+    upflib/baselib     all basic data structures and io  
+    upflib/advlib      advanced initializations (init_us_0,1,2)
+    upflib/tools       tools from upftools
 
-  upflib/baselib     all basic data structures and io  
-  upflib/advlib      advanced initializations (init_us_0,1,2)
-  upflib/tools       tools from upftools
-  

upflib/init_us_0.f90

@@ -56,7 +56,6 @@ SUBROUTINE init_us_0(ecutrho,intra_bgrp_comm)
   ! q-point grid for interpolation
   REAL(DP), ALLOCATABLE :: ylmk0(:)
   ! the spherical harmonics
-  INTEGER, EXTERNAL :: sph_ind
   INTEGER :: lnb, lmb
   REAL(DP) :: qmax, rcut, drcut
   REAL(DP) :: target_ratio, ratio, ratio_s, fac