XClib - threshold adjustments

Modules/dgcxc_drivers.f90

@@ -303,7 +303,8 @@ SUBROUTINE dgcxc_unpol( length, r_in, s2_in, vrrx, vsrx, vssx, vrrc, vsrc, vssc
   !! potentials.
   !
   USE kinds,         ONLY: DP
-  USE xc_interfaces, ONLY: gcxc
+  USE funct,         ONLY: is_libxc
+  USE xc_interfaces, ONLY: gcxc, get_gga_threshold
   !
   IMPLICIT NONE
   !
@@ -321,6 +322,8 @@ SUBROUTINE dgcxc_unpol( length, r_in, s2_in, vrrx, vsrx, vssx, vrrc, vsrc, vssc
   REAL(DP), ALLOCATABLE :: sx(:), sc(:)
   REAL(DP), PARAMETER :: small = 1.E-30_DP
   !
+  IF ( ANY(.NOT.is_libxc(3:4)) ) CALL get_gga_threshold( 1.E-10_DP, 1.E-10_DP )
+  !
   ALLOCATE( v1x(4*length), v2x(4*length), sx(4*length) )
   ALLOCATE( v1c(4*length), v2c(4*length), sc(4*length) )
   !
@@ -371,6 +374,7 @@ SUBROUTINE dgcxc_spin( length, r_in, g_in, vrrx, vrsx, vssx, vrrc, vrsc, &
   !! This routine computes the derivative of the exchange and correlation
   !! potentials in the spin-polarized case.
   !
+  USE funct,          ONLY: is_libxc
   USE xc_interfaces,  ONLY: gcx_spin, gcc_spin
   USE kinds,          ONLY: DP
   !
@@ -413,6 +417,8 @@ SUBROUTINE dgcxc_spin( length, r_in, g_in, vrrx, vrsx, vssx, vrrc, vrsc, &
   REAL(DP), PARAMETER :: rho_trash = 0.4_DP, zeta_trash = 0.2_DP, &
                          s2_trash = 0.1_DP
   !
+  IF ( ANY(.NOT.is_libxc(3:4)) ) CALL get_gga_threshold( 1.E-10_DP, 1.E-10_DP )
+  !
   vrrx = 0.0_DP ; vrsx = 0.0_DP ; vssx = 0.0_DP
   vrrc = 0.0_DP ; vrsc = 0.0_DP ; vrzc = 0.0_DP
   vssc = 0.0_DP
@@ -578,6 +584,7 @@ SUBROUTINE d3gcxc( r, s2, vrrrx, vsrrx, vssrx, vsssx, &
   !                 same for (c)
   !
   USE kinds,     ONLY : DP
+  USE funct,     ONLY: is_libxc
   !
   IMPLICIT NONE
   !
@@ -591,6 +598,8 @@ SUBROUTINE d3gcxc( r, s2, vrrrx, vsrrx, vssrx, vsssx, &
   REAL(DP), DIMENSION(4) :: vrrx_rs, vsrx_rs, vssx_rs, vrrc_rs, &
                             vsrc_rs, vssc_rs
   !
+  IF ( ANY(.NOT.is_libxc(3:4)) ) CALL get_gga_threshold( 1.E-10_DP, 1.E-10_DP )
+  !
   s = SQRT(s2)
   dr = MIN(1.d-4, 1.d-2 * r)
   ds = MIN(1.d-4, 1.d-2 * s)

Modules/dmxc_drivers.f90

@@ -182,11 +182,10 @@ SUBROUTINE dmxc_lda( length, rho_in, dmuxc )
   !! Computes the derivative of the xc potential with respect to the 
   !! local density.
   !
-  !USE xc_lda_lsda,  ONLY: xc_lda
-  !USE exch_lda,     ONLY: slater
-  USE xc_interfaces, ONLY: xc_lda, slater, pz
-  USE funct,        ONLY: get_iexch, get_icorr
-  USE kinds,        ONLY: DP
+  USE xc_interfaces, ONLY: xc_lda, slater, pz, &
+                           get_lda_threshold
+  USE funct,         ONLY: get_iexch, get_icorr, is_libxc
+  USE kinds,         ONLY: DP
   !
   IMPLICIT NONE
   !
@@ -223,6 +222,8 @@ SUBROUTINE dmxc_lda( length, rho_in, dmuxc )
   iexch = get_iexch()
   icorr = get_icorr()
   !
+  IF ( ANY(.NOT.is_libxc(1:2)) ) CALL get_lda_threshold( 1.E-10_DP )
+  !
   dmuxc = 0.0_DP
   !
   ! ... first case: analytical derivatives available
@@ -308,8 +309,9 @@ SUBROUTINE dmxc_lsda( length, rho_in, dmuxc )
   !! local density in the spin-polarized case.
   !
   USE kinds,            ONLY: DP
-  USE funct,            ONLY: get_iexch, get_icorr
-  USE xc_interfaces, ONLY: xc_lsda, slater, pz, pz_polarized
+  USE funct,            ONLY: get_iexch, get_icorr, is_libxc
+  USE xc_interfaces,    ONLY: xc_lsda, slater, pz, pz_polarized, &
+                              get_lda_threshold
   !
   IMPLICIT NONE
   !
@@ -348,6 +350,8 @@ SUBROUTINE dmxc_lsda( length, rho_in, dmuxc )
   iexch = get_iexch()
   icorr = get_icorr()
   !
+  IF ( ANY(.NOT.is_libxc(1:2)) ) CALL get_lda_threshold( 1.E-10_DP )
+  !
   dmuxc = 0.0_DP
   ALLOCATE(rhotot(length)) 
   rhotot(:) = rho_in(:,1) + rho_in(:,2)
@@ -490,7 +494,8 @@ SUBROUTINE dmxc_nc( length, rho_in, m, dmuxc )
   !! Computes the derivative of the xc potential with respect to the 
   !! local density and magnetization in the non-collinear case.
   !
-  USE xc_interfaces, ONLY: xc_lsda
+  USE funct,            ONLY: is_libxc
+  USE xc_interfaces,    ONLY: xc_lsda, get_lda_threshold
   USE kinds,            ONLY: DP
   !
   IMPLICIT NONE
@@ -527,6 +532,8 @@ SUBROUTINE dmxc_nc( length, rho_in, m, dmuxc )
                          rho_trash = 0.5_DP, zeta_trash = 0.5_DP, &
                          amag_trash= 0.025_DP
   !
+  IF ( ANY(.NOT.is_libxc(1:2)) ) CALL get_lda_threshold( 1.E-10_DP )
+  !
   dmuxc = 0.0_DP
   !
   ALLOCATE( rhoaux(length*5), zetaux(length*5) )

PP/src/ppacf.f90

@@ -55,9 +55,9 @@ PROGRAM do_ppacf
   USE funct,                ONLY : dft_is_nonlocc, nlc
   USE funct,                ONLY : get_iexch, get_icorr, get_igcx, get_igcc
   USE funct,                ONLY : set_exx_fraction, set_auxiliary_flags, &
-                                   enforce_input_dft
+                                   enforce_input_dft, is_libxc
   USE xc_interfaces,        ONLY : gcxc, gcx_spin, gcc_spin, slater, &
-                                   slater_spin
+                                   slater_spin, get_gga_threshold
   USE xc_lda_lsda,          ONLY : xc
   USE wvfct,                ONLY : npw, npwx
   USE environment,          ONLY : environment_start, environment_end
@@ -190,6 +190,8 @@ PROGRAM do_ppacf
   !--------------- READ IN PREFIX --------------------------------!
   CALL environment_start( 'ppacf' )
   !
+  IF ( ANY(.NOT.is_libxc(3:4)) ) CALL get_gga_threshold( 1.E-10_DP, 1.E-10_DP )
+  !
   ! ... set default values for variables in namelist
   !
   code_num = 1