XClib - funct into XClib-fixes

HP/src/hp_readin.f90

@@ -139,7 +139,7 @@ SUBROUTINE input_sanity()
   USE cellmd,           ONLY : lmovecell
   USE noncollin_module, ONLY : i_cons, noncolin
   USE mp_bands,         ONLY : nbgrp
-  USE funct,            ONLY : dft_is_meta, dft_is_hybrid
+  USE xc_interfaces,    ONLY : xclib_dft_is
   USE ldaU,             ONLY : lda_plus_u, U_projection, lda_plus_u_kind, Hubbard_J0, &
                                is_hubbard_back, Hubbard_V
   !
@@ -218,10 +218,10 @@ SUBROUTINE input_sanity()
   IF (tfixed_occ) CALL errore('hp_readin', &
      & 'The HP code with arbitrary occupations not tested',1)
   !
-  IF ( dft_is_meta() ) CALL errore('hp_readin',&
+  IF ( xclib_dft_is('meta') ) CALL errore('hp_readin',&
      'The HP code with meta-GGA functionals is not yet available',1)
   !
-  IF ( dft_is_hybrid() ) CALL errore('hp_readin',&
+  IF ( xclib_dft_is('hybrid') ) CALL errore('hp_readin',&
      'The HP code with hybrid functionals is not yet available',1)
   !
   RETURN

Modules/funct.f90

@@ -253,7 +253,7 @@ CONTAINS
        inlc = 2
     ! Special case vdW-DF3-opt1
     CASE( 'VDW-DF3-OPT1' )
-       dft_defined = xclib_set_dft_IDs(1,4,45,0,3,0)
+       dft_defined = xclib_set_dft_IDs(1,4,45,0,0,0)
        inlc = 3
     ! Special case vdW-DF3-opt2
     CASE( 'VDW-DF3-OPT2' )
@@ -348,6 +348,7 @@ CONTAINS
                        TRIM(lda_c_name) //'-'// &
                        TRIM(gga_e_name) //'-'// &
                        TRIM(gga_c_name) //'-'// nonlocc(inlc)
+              !  
        ELSE
           CALL xclib_set_dft_from_name( TRIM(dftout) )
           inlc = matching( dftout, ncnl, nonlocc )
@@ -387,7 +388,7 @@ CONTAINS
     !
     isnonlocc = (inlc > 0)
 
-    ! CALL set_auxiliary_flags
+    CALL xclib_set_auxiliary_flags
     !
     ! check dft has not been previously set differently
     !
@@ -620,7 +621,7 @@ CONTAINS
     !
     shortname = 'no shortname'
     !
-    IF (inlc /= 0) THEN
+    IF (inlc == 0) THEN
       shortname = xclib_get_dft_short()
     ELSE
       !
@@ -628,8 +629,6 @@ CONTAINS
       icorr  = xclib_get_id( 'LDA', 'CORR' )
       igcx   = xclib_get_id( 'GGA', 'EXCH' )
       igcc   = xclib_get_id( 'GGA', 'CORR' )
-      imeta  = xclib_get_id( 'MGGA','EXCH' )
-      imetac = xclib_get_id( 'MGGA','CORR' )
       !
       IF (inlc==1) THEN
         !

XClib/xc_get_dft.f90

@@ -193,28 +193,28 @@
        dft_defined = set_dft_IDs(9,14,28,13,0,0)
     ! special case : TPSS meta-GGA Exc
     CASE( 'TPSS' )
-       dft_defined = set_dft_IDs(1,4,7,6,0,1)
+       dft_defined = set_dft_IDs(1,4,7,6,1,0)
     ! special case : TPSS meta-GGA - mgga term only
     CASE( 'TPSS-only' )
-       dft_defined = set_dft_IDs(0,0,0,0,0,1)
+       dft_defined = set_dft_IDs(0,0,0,0,1,0)
     ! special case : M06L Meta GGA
     CASE( 'M06L' )
-       dft_defined = set_dft_IDs(0,0,0,0,0,2)
+       dft_defined = set_dft_IDs(0,0,0,0,2,0)
     ! special case : TB09 meta-GGA Exc
     CASE( 'TB09' )
-       dft_defined = set_dft_IDs(0,0,0,0,0,3)
+       dft_defined = set_dft_IDs(0,0,0,0,3,0)
     ! special case : SCAN Meta GGA
     CASE( 'SCAN' )
-       dft_defined = set_dft_IDs(0,0,0,0,0,5)
+       dft_defined = set_dft_IDs(0,0,0,0,5,0)
     ! special case : SCAN0
     CASE( 'SCAN0' )
-       dft_defined = set_dft_IDs(0,0,0,0,0,6)
+       dft_defined = set_dft_IDs(0,0,0,0,6,0)
     ! special case : PZ/LDA + null meta-GGA
     CASE( 'PZ+META', 'LDA+META' )
-       dft_defined = set_dft_IDs(1,1,0,0,0,4)
+       dft_defined = set_dft_IDs(1,1,0,0,4,0)
     ! special case : PBE + null meta-GGA
     CASE( 'PBE+META' )
-       dft_defined = set_dft_IDs(1,4,3,4,0,4)
+       dft_defined = set_dft_IDs(1,4,3,4,4,0)
     !
     CASE DEFAULT
 !        IF ('INDEX:' ==  dftout(1:6)) THEN
@@ -365,7 +365,7 @@
     !dft_longname = exc (iexch) //'-'//corr (icorr) //'-'//gradx (igcx) //'-' &
     !     &//gradc (igcc) //'-'// nonlocc(inlc)
     !
-    CALL set_auxiliary_flags
+    !CALL set_auxiliary_flags
     !
     ! check dft has not been previously set differently
     !
@@ -736,8 +736,6 @@
     !
     has_finite_size_correction = ( iexch==8 .OR. icorr==10)
     !
-    CALL set_exx_fraction( exx_fraction )
-    !
     RETURN
     !
   END SUBROUTINE set_auxiliary_flags
@@ -831,7 +829,7 @@
     LOGICAL, INTENT(IN) :: exx_started_
     !
     IF (.NOT. ishybrid) &
-        CALL errore( 'start_exx', 'dft is not hybrid, wrong call', 1 )
+        CALL errore( 'set_exx_started', 'dft is not hybrid, wrong call', 1 )
     exx_started = exx_started_
     !
     RETURN
@@ -848,7 +846,7 @@
     REAL(DP), INTENT(IN) :: exx_fraction_
     !
     IF (.NOT. ishybrid) &
-        CALL errore( 'stop_exx', 'dft is not hybrid, wrong call', 1 )
+        CALL errore( 'set_exx_fraction', 'dft is not hybrid, wrong call', 1 )
     exx_fraction = exx_fraction_
     !
     RETURN

XClib/xc_wrapper_mgga.f90

@@ -73,7 +73,7 @@ SUBROUTINE xc_metagcx_l( length, ns, np, rho, grho, tau, ex, ec, v1x, v2x, v3x,
   ex = 0.0_DP ;  v1x = 0.0_DP ;  v2x = 0.0_DP ;  v3x = 0.0_DP
   ec = 0.0_DP ;  v1c = 0.0_DP ;  v2c = 0.0_DP ;  v3c = 0.0_DP
   !
-  CALL xclib_set_threshold( 'mgga', rho_threshold, grho2_threshold, tau_threshold )
+  CALL set_threshold_l( 'mgga', rho_threshold, grho2_threshold, tau_threshold )
   !
   POLARIZED = .FALSE.
   IF (ns == 2) THEN