basis option uppercase

to make uppercase chemical symbol in output file

see Jmol issue https://github.com/nwchemgit/nwchem/issues/1261

src/basis/basP.fh

@@ -234,6 +234,7 @@ c.. incore structures
       integer bas_nassoc
       logical bsactive 
       logical bas_spherical
+      logical bas_upcase
       logical bas_any_gc
       logical bas_any_sp_shell
 c
@@ -259,6 +260,7 @@ c......... above for each basis is stored ... below is in-core
      &       bas_spherical(nbasis_bsmx),
      &       bas_any_gc(nbasis_bsmx),
      &       bas_any_sp_shell(nbasis_bsmx),
+     L	     bas_upcase(nbasis_bsmx),
      &       bas_norm_id(nbasis_bsmx),
      &       angular_bs(nbasis_bsmx),
      &       nbfmax_bs(nbasis_bsmx),

src/basis/bas_input.F

@@ -12,7 +12,7 @@ c $Id$
 c
 c   basis [<name>] [library [<standard set>] [file <filename>] \
 c         [spherical|cartesian] [segment||nosegment] [print|noprint]\
-c         [ecpset ecp_name] [soset so_name] [rel] [bse]
+c         [ecpset ecp_name] [soset so_name] [rel] [bse] [uppercase]
 c
 c     tag library [tag in library] <standard set> [file <filename>]
 c     tag <shell type>
@@ -53,23 +53,24 @@ c::passed
       integer rtdb              ! [input] handle to database
 c::local
       integer nopt
-      parameter (nopt = 13)
+      parameter (nopt = 14)
       character*10 opts(nopt)
       character*255 test, name, filename, standard
       character*255 ecpname, soname
       character*256 mydir
       character*1000 errmsg
-      logical status, ospherical, osegment, oprint
+      logical status, ospherical, osegment, oprint, oupcase
       logical o_add_ecpname, o_add_soname
       logical oHas_Star
       logical oIs_ecp, oIs_so, oIs_rel
       integer ind, basis
-      logical bas_add_ucnt_init, bas_set_spherical, bas_add_ucnt_tidy
-      external bas_add_ucnt_init, bas_set_spherical
+      logical bas_add_ucnt_init, bas_set_spherical, bas_add_ucnt_tidy,
+     B     bas_set_upcase
+      external bas_add_ucnt_init, bas_set_spherical,bas_set_upcase
       data opts /
      &    'spherical', 'cartesian', 'segment', 'nosegment', 'library',
      &    'file',      'print',     'noprint', 'ecpset',    'soset',
-     &    'version', 'rel','bse'/
+     &    'version', 'rel','bse', 'uppercase'/
 c
       ecpname = '                                                '
       soname = '                                                '
@@ -105,6 +106,7 @@ c
       o_add_soname = .false.  ! Default is to not associate a so name
       oIs_rel = .false.    ! Default is nonrelativistic
       oHas_Star = .false.  ! Default, not using star-tags 
+      oupcase = .false. ! Default is do not upper case ouput
 c
  10   if (inp_a(test)) then
 c
@@ -122,7 +124,7 @@ c
          endif
 c
          goto (100, 200, 300, 400, 500, 600, 700, 800, 900, 1000,
-     &         1100,1200,1300) ind
+     &         1100,1200,1300,1400) ind
          goto 10000
 c
 c     spherical
@@ -212,6 +214,13 @@ c
 01300    continue
          mydir='libraries.bse'
          goto 10
+c
+c
+c uppercase bs_tags
+c
+01400    continue
+         oupcase=.true.
+         goto 10
 c
       endif
 c
@@ -270,6 +279,9 @@ c
      &       BASIS_ERR)
       if (.not. bas_set_spherical(basis, ospherical))
      &      call errquit
+     &      (' bas_set_spherical failed ',911, BASIS_ERR)
+      if (.not. bas_set_upcase(basis, oupcase))
+     &      call errquit
      &      (' bas_set_spherical failed ',911, BASIS_ERR)
       
       call bas_input_body(basis, osegment, oIs_rel, oHas_Star)

src/basis/basis.F

@@ -330,6 +330,7 @@ c
       bas_spherical(basis)    = .false.
       bas_any_gc(basis)       = .false.
       bas_any_sp_shell(basis) = .false.
+      bas_upcase              = .false.
 c
       h_tmp = exndcf(H_exndcf,basis)
       if (h_tmp .ne. -1) then
@@ -549,6 +550,8 @@ c::-local
           endif
         enddo
         dum_tag = bs_tags(i_tag,basis)
+        if (bas_upcase(basis)) call inp_ucase(dum_tag)
+        
         tmp1 = inp_strlen(bs_stdname(i_tag,basis))
         if (tmp1 .lt. (30-1)) then
           tmp2 = (30-tmp1)/2
@@ -663,6 +666,7 @@ c:: local
 *. . . . . . . . . . . ! Room for tag+space+(+element+) = 16+1+1+16+1
       character*35 buffer  
       character*12 polynomial
+      character*16 case_tag
 c
 #include "bas_exndcf.fh"
 #include "ecpso_sfnP.fh"
@@ -723,8 +727,11 @@ c
      $        atn)) then
             len_tag = inp_strlen(bs_tags(i,basis))
             len_ele = inp_strlen(element)
+            case_tag=bs_tags(i,basis)
+            if (bas_upcase(basis)) call inp_ucase(case_tag)
+
             write(buffer,'(a,'' ('',a,'')'')')
-     $           bs_tags(i,basis)(1:len_tag), element(1:len_ele)
+     $           case_tag(1:len_tag), element(1:len_ele)
          else
             buffer = bs_tags(i,basis)
          endif

src/basis/basisP.F

@@ -513,3 +513,24 @@ c
         endif
       endif
       end
+      logical function bas_set_upcase(basisin, oupcase)
+      implicit none
+#include "nwc_const.fh"
+#include "basP.fh"
+#include "basdeclsP.fh"
+c
+      integer basisin    ! [input] basis set handle
+      logical oupcase ! [input] logical for upcase setting
+c
+      integer basis
+c
+      bas_set_upcase = .false.
+c
+      basis = basisin + BASIS_HANDLE_OFFSET
+      if (oupcase) then
+        bas_upcase(basis) = .true.
+      else
+        bas_upcase(basis) = .false.
+      endif
+      bas_set_upcase = .true.
+      end