XClib - some nonscf fixes

Modules/funct.f90

@@ -41,7 +41,7 @@ MODULE funct
   ! XC non local index
   PRIVATE :: inlc
   !
-  CHARACTER(LEN=25) :: dft = 'not set'
+  CHARACTER(LEN=32) :: dft = 'not set'
   !
   ! ------------------------------------------------------------------------
   ! "dft" is the exchange-correlation functional label, as set by the user,
@@ -632,7 +632,7 @@ CONTAINS
   !-----------------------------------------------------------------------
   FUNCTION get_dft_name()
     !! Get the string with the full dft name.
-    CHARACTER(LEN=25) :: get_dft_name
+    CHARACTER(LEN=32) :: get_dft_name
     get_dft_name = dft
     RETURN
   END FUNCTION get_dft_name
@@ -715,8 +715,8 @@ CONTAINS
     !
     IMPLICIT NONE
     !
-    CHARACTER(LEN=26) :: get_dft_short
-    CHARACTER(LEN=26) :: shortname
+    CHARACTER(LEN=32) :: get_dft_short
+    CHARACTER(LEN=32) :: shortname
     INTEGER :: iexch, icorr, igcx, igcc, imeta, imetac
     !
     shortname = 'no shortname'
@@ -798,8 +798,8 @@ CONTAINS
     !
     IMPLICIT NONE
     !
-    CHARACTER(LEN=25) :: get_dft_long
-    CHARACTER(LEN=25) :: longname
+    CHARACTER(LEN=32) :: get_dft_long
+    CHARACTER(LEN=32) :: longname
     !
     !WRITE(longname,'(4a5)') exc(iexch), corr(icorr), gradx(igcx), gradc(igcc)
     !

PW/src/pw_restart_new.f90

@@ -147,7 +147,7 @@ MODULE pw_restart_new
       !
       LOGICAL, INTENT(IN) :: only_init, wf_collect
       !
-      CHARACTER(LEN=26)     :: dft_name
+      CHARACTER(LEN=32)     :: dft_name
       CHARACTER(LEN=8)      :: smearing_loc
       CHARACTER(LEN=8), EXTERNAL :: schema_smearing
       CHARACTER(LEN=20)     :: occupations
@@ -1020,7 +1020,7 @@ MODULE pw_restart_new
       !
       INTEGER  :: i, is, ik, ierr, dum1,dum2,dum3
       LOGICAL  :: magnetic_sym, lvalid_input, lfixed
-      CHARACTER(LEN=26) :: dft_name
+      CHARACTER(LEN=32) :: dft_name
       CHARACTER(LEN=20) :: vdw_corr, occupations
       CHARACTER(LEN=320):: filename
       REAL(dp) :: exx_fraction, screening_parameter

PW/src/read_file_new.f90

@@ -164,7 +164,7 @@ SUBROUTINE post_xml_init (  )
   IMPLICIT NONE
   !
   REAL(DP) :: ehart, etxc, vtxc, etotefield, charge
-  CHARACTER(LEN=20) :: dft_name
+  CHARACTER(LEN=32) :: dft_name
   !
   ! ... set G cutoffs and cell factor (FIXME: from setup.f90?)
   !

XClib/dft_mod.f90

@@ -224,22 +224,22 @@ CONTAINS
           !shortname = 'XC-000i-000i-000i-000i-000i-000i'
           READ( dftout(4:6), * ) iexch
           READ( dftout(7:7), '(a)' ) lxc
-          IF (lxc == 'l') is_libxc(1) = .TRUE.
+          IF (lxc == 'L') is_libxc(1) = .TRUE.
           READ( dftout(9:11), * ) icorr
           READ( dftout(12:12), '(a)' ) lxc
-          IF (lxc == 'l') is_libxc(2) = .TRUE.
+          IF (lxc == 'L') is_libxc(2) = .TRUE.
           READ( dftout(14:16), * ) igcx
           READ( dftout(17:17), '(a)' ) lxc
-          IF (lxc == 'l') is_libxc(3) = .TRUE.
+          IF (lxc == 'L') is_libxc(3) = .TRUE.
           READ( dftout(19:21), * ) igcc
           READ( dftout(22:22), '(a)' ) lxc
-          IF (lxc == 'l') is_libxc(4) = .TRUE.
+          IF (lxc == 'L') is_libxc(4) = .TRUE.
           READ( dftout(24:26), * ) imeta
           READ( dftout(27:27), '(a)' ) lxc
-          IF (lxc == 'l') is_libxc(5) = .TRUE.
+          IF (lxc == 'L') is_libxc(5) = .TRUE.
           READ( dftout(29:31), * ) imetac
           READ( dftout(32:32), '(a)' ) lxc
-          IF (lxc == 'l') is_libxc(6) = .TRUE.
+          IF (lxc == 'L') is_libxc(6) = .TRUE.
           
           !inlc   = 0                                      !*.....check
           !
@@ -1065,7 +1065,7 @@ CONTAINS
   FUNCTION get_dft_name()
      USE dft_par_mod
      IMPLICIT NONE
-     CHARACTER(LEN=25) :: get_dft_name
+     CHARACTER(LEN=32) :: get_dft_name
      get_dft_name = dft
      RETURN
   END FUNCTION get_dft_name
@@ -1268,19 +1268,19 @@ CONTAINS
        ELSEIF (imeta == 208 .AND. imetac==231) THEN
           shortname = 'TB09'
        ELSE
-          shortname = 'XC-000i-000i-000i-000i-000i-000i'
+          shortname = 'XC-000I-000I-000I-000I-000I-000I'
           WRITE( shortname(4:6),   '(i3.3)' ) iexch
-          IF ( is_libxc(1) ) WRITE( shortname(7:7),   '(a)' ) 'l'
+          IF ( is_libxc(1) ) WRITE( shortname(7:7),   '(a)' ) 'L'
           WRITE( shortname(9:11),  '(i3.3)' ) icorr
-          IF ( is_libxc(2) ) WRITE( shortname(12:12), '(a)' ) 'l'
+          IF ( is_libxc(2) ) WRITE( shortname(12:12), '(a)' ) 'L'
           WRITE( shortname(14:16), '(i3.3)' ) igcx
-          IF ( is_libxc(3) ) WRITE( shortname(17:17), '(a)' ) 'l'
+          IF ( is_libxc(3) ) WRITE( shortname(17:17), '(a)' ) 'L'
           WRITE( shortname(19:21), '(i3.3)' ) igcc
-          IF ( is_libxc(4) ) WRITE( shortname(22:22), '(a)' ) 'l'
+          IF ( is_libxc(4) ) WRITE( shortname(22:22), '(a)' ) 'L'
           WRITE( shortname(24:26), '(i3.3)' ) imeta
-          IF ( is_libxc(5) ) WRITE( shortname(27:27), '(a)' ) 'l'
+          IF ( is_libxc(5) ) WRITE( shortname(27:27), '(a)' ) 'L'
           WRITE( shortname(29:31), '(i3.3)' ) imetac
-          IF ( is_libxc(6) ) WRITE( shortname(32:32), '(a)' ) 'l'
+          IF ( is_libxc(6) ) WRITE( shortname(32:32), '(a)' ) 'L'
        ENDIF
     ENDIF
 #endif