switch to xcf03 - lda

Modules/funct.f90

@@ -38,6 +38,7 @@ MODULE funct
 #if defined(__LIBXC)
   USE xc_f90_types_m
   USE xc_f90_lib_m
+  USE xc_f03_lib_m
 #endif
   !
 #if defined(use_beef)
@@ -906,7 +907,8 @@ CONTAINS
     CHARACTER(LEN=256) :: name
     INTEGER :: i, l, prev_len(6), fkind, fkind_v(3), family
     INTEGER, PARAMETER :: ID_MAX_LIBXC=600
-    TYPE(xc_f90_pointer_t) :: xc_func, xc_info
+    TYPE(xc_f03_func_t) :: xc_func
+    TYPE(xc_f03_func_info_t) :: xc_info
     LOGICAL, EXTERNAL :: matches
     CHARACTER(LEN=1), EXTERNAL :: capital
     !
@@ -914,7 +916,7 @@ CONTAINS
     !
     DO i = 1, ID_MAX_LIBXC
        !
-       CALL xc_f90_functional_get_name( i, name )
+       name = xc_f03_functional_get_name( i )
        !
        DO l = 1, LEN_TRIM(name)
           name(l:l) = capital( name(l:l) )
@@ -927,10 +929,11 @@ CONTAINS
           !WRITE(*, '("matches libxc",i2,2X,A,2X,A)') i, TRIM(name), TRIM(dft)
           !
           fkind=-100 ; family=-100
-          CALL xc_f90_func_init( xc_func, xc_info, i, 1 )
-          fkind = xc_f90_info_kind( xc_info )
-          family = xc_f90_info_family( xc_info )
-          CALL xc_f90_func_end( xc_func )
+          CALL xc_f03_func_init( xc_func, i, 1 )
+          xc_info = xc_f03_func_get_info( xc_func )
+          fkind = xc_f03_func_info_get_kind( xc_info )
+          family = xc_f03_func_info_get_family( xc_info )
+          CALL xc_f03_func_end( xc_func )
           !   
           SELECT CASE( family )
           CASE( XC_FAMILY_LDA )
@@ -1061,7 +1064,7 @@ CONTAINS
           nlxc = 0
           DO i = 1, 6
             IF (is_libxc(i)) THEN
-              CALL xc_f90_functional_get_name( id_vec(i), lxc_name )
+              lxc_name = xc_f03_functional_get_name( id_vec(i) )
               DO l = 1, LEN_TRIM(lxc_name)
                  lxc_name(l:l) = capital( lxc_name(l:l) )
               ENDDO
@@ -1351,13 +1354,15 @@ CONTAINS
      REAL(DP) :: get_exx_fraction
 #if defined(__LIBXC)
      INTEGER :: family
-     TYPE(xc_f90_pointer_t) :: xc_func, xc_info
+     TYPE(xc_f03_func_t) :: xc_func
+     TYPE(xc_f03_func_info_t) :: xc_info
      !
      IF ( is_libxc(3) ) THEN
-        CALL xc_f90_func_init( xc_func, xc_info, igcx, 1 )  
-        family = xc_f90_info_family( xc_info )
-        IF (family == XC_FAMILY_HYB_GGA) CALL xc_f90_hyb_exx_coef( xc_func, exx_fraction )
-        CALL xc_f90_func_end( xc_func )
+       CALL xc_f03_func_init( xc_func, igcx, 1 )  
+       xc_info = xc_f03_func_get_info( xc_func )
+       family = xc_f03_func_info_get_family( xc_info )
+       IF (family == XC_FAMILY_HYB_GGA) exx_fraction = xc_f03_hyb_exx_coef( xc_func )
+       CALL xc_f03_func_end( xc_func )
      ENDIF
 #endif
      get_exx_fraction = exx_fraction
@@ -1426,10 +1431,10 @@ CONTAINS
   SUBROUTINE get_libxc_flags_exc( xc_info, eflag )
      ! Checks whether Exc is present or not in the output of a libxc 
      ! functional (e.g. TB09)
-     TYPE(xc_f90_pointer_t) :: xc_info
+     TYPE(xc_f03_func_info_t) :: xc_info
      INTEGER :: ii, flags_tot
      INTEGER, INTENT(OUT) :: eflag
-     flags_tot = xc_f90_info_flags(xc_info)
+     flags_tot = xc_f03_func_info_get_flags(xc_info)
      eflag = 0
      DO ii = 15, 0, -1
        IF ( flags_tot-2**ii<0 ) CYCLE

Modules/xc_lda_lsda_drivers.f90

@@ -54,8 +54,7 @@ SUBROUTINE xc( length, sr_d, sv_d, rho_in, ex_out, ec_out, vx_out, vc_out )
   !!       between q-e and libxc.
   !
 #if defined(__LIBXC)
-  USE xc_f90_types_m
-  USE xc_f90_lib_m
+  USE xc_f03_lib_m
 #endif
   !
   IMPLICIT NONE
@@ -80,8 +79,8 @@ SUBROUTINE xc( length, sr_d, sv_d, rho_in, ex_out, ec_out, vx_out, vc_out )
   ! ... local variables
   !
 #if defined(__LIBXC)
-  TYPE(xc_f90_pointer_t) :: xc_func
-  TYPE(xc_f90_pointer_t) :: xc_info1, xc_info2
+  TYPE(xc_f03_func_t) :: xc_func
+  TYPE(xc_f03_func_info_t) :: xc_info1, xc_info2
   INTEGER :: fkind_x
   REAL(DP) :: amag
   REAL(DP), ALLOCATABLE :: rho_lxc(:)
@@ -137,19 +136,21 @@ SUBROUTINE xc( length, sr_d, sv_d, rho_in, ex_out, ec_out, vx_out, vc_out )
   !
   ! ... EXCHANGE
   IF ( is_libxc(1) ) THEN
-     CALL xc_f90_func_init( xc_func, xc_info1, iexch, sv_d )
-       CALL xc_f90_func_set_dens_threshold( xc_func, rho_threshold )
-       fkind_x  = xc_f90_info_kind( xc_info1 )
-       CALL xc_f90_lda_exc_vxc( xc_func, length, rho_lxc(1), ex_out(1), vx_lxc(1) )
-     CALL xc_f90_func_end( xc_func )
+     CALL xc_f03_func_init( xc_func, iexch, sv_d )
+       xc_info1 = xc_f03_func_get_info( xc_func )
+       CALL xc_f03_func_set_dens_threshold( xc_func, rho_threshold )
+       fkind_x  = xc_f03_func_info_get_kind( xc_info1 )
+       CALL xc_f03_lda_exc_vxc( xc_func, length, rho_lxc(1), ex_out(1), vx_lxc(1) )
+     CALL xc_f03_func_end( xc_func )
   ENDIF
   !
   ! ... CORRELATION
   IF ( is_libxc(2) ) THEN
-     CALL xc_f90_func_init( xc_func, xc_info2, icorr, sv_d )
-      CALL xc_f90_func_set_dens_threshold( xc_func, rho_threshold )
-      CALL xc_f90_lda_exc_vxc( xc_func, length, rho_lxc(1), ec_out(1), vc_lxc(1) )
-     CALL xc_f90_func_end( xc_func )
+     CALL xc_f03_func_init( xc_func, icorr, sv_d )
+      xc_info2 = xc_f03_func_get_info( xc_func )
+      CALL xc_f03_func_set_dens_threshold( xc_func, rho_threshold )
+      CALL xc_f03_lda_exc_vxc( xc_func, length, rho_lxc(1), ec_out(1), vc_lxc(1) )
+     CALL xc_f03_func_end( xc_func )
   ENDIF
   !
   IF ( ((.NOT.is_libxc(1)) .OR. (.NOT.is_libxc(2))) &