diff --git a/flib/functionals.f90 b/flib/functionals.f90 index 86f9a6a8f..b0ad04429 100644 --- a/flib/functionals.f90 +++ b/flib/functionals.f90 @@ -1088,7 +1088,7 @@ end function dpz ! ! These are wrappers to the reference implementation !----------------------------------------------------------------------- - SUBROUTINE pbexsr_lsd(RHOA,RHOB,GRHOAA,GRHOBB,SX, & + SUBROUTINE pbexsr_lsd(RHOA,RHOB,GRHOAA,GRHOBB,sx, & V1XA,V2XA,V1XB,V2XB,OMEGA) ! ==--------------------------------------------------------------== IMPLICIT REAL*8 (A-H,O-Z) @@ -1106,7 +1106,7 @@ end function dpz IF(ABS(RHOB).GT.SMALL) THEN CALL pbexsr(2.D0*RHOB, 4.D0*GRHOBB, SXB, V1XB, V2XB, OMEGA) ENDIF - SX = 0.5D0*(SXA+SXB) + sx = 0.5D0*(SXA+SXB) V2XA = 2.D0*V2XA V2XB = 2.D0*V2XB ! I HOPE THIS WORKS JUST LIKE THIS @@ -1115,7 +1115,7 @@ end function dpz END SUBROUTINE pbexsr_lsd ! !----------------------------------------------------------------------- - SUBROUTINE pbexsr(RHO,GRHO,SX,V1X,V2X,OMEGA) + SUBROUTINE pbexsr(RHO,GRHO,sx,V1X,V2X,OMEGA) !----------------------------------------------------------------------- ! ! INCLUDE 'cnst.inc' @@ -1144,14 +1144,14 @@ end function dpz IF(S.GT.10.D0) THEN S = 10.D0 ENDIF - CALL wpbe_analytical_erfc_approx_grad(RHO,S,OMEGA,FX,D1X,D2X) - SX = EX*FX ! - EX + CALL wpbe_analy_erfc_approx_grad(RHO,S,OMEGA,FX,D1X,D2X) + sx = EX*FX ! - EX DSDN = -4.D0/3.D0*S/RHO V1X = VX*FX + (DSDN*D2X+D1X)*EX ! - VX DSDG = US*RR V2X = EX*1.D0/SQRT(AA)*DSDG*D2X -! NOTE, here SX is the total energy density, +! NOTE, here sx is the total energy density, ! not just the gradient correction energy density as e.g. in pbex() ! And the same goes for the potentials V1X, V2X @@ -1160,7 +1160,7 @@ end function dpz END SUBROUTINE pbexsr ! !----------------------------------------------------------------------- - SUBROUTINE wpbe_analytical_erfc_approx_grad(rho,s,omega,Fx_wpbe, & + SUBROUTINE wpbe_analy_erfc_approx_grad(rho,s,omega,Fx_wpbe, & d1rfx,d1sfx) !-------------------------------------------------------------------- ! @@ -1763,4 +1763,4 @@ end function dpz endif - END SUBROUTINE wpbe_analytical_erfc_approx_grad + END SUBROUTINE wpbe_analy_erfc_approx_grad diff --git a/flib/make.depend b/flib/make.depend index 51ffc4236..279a07885 100644 --- a/flib/make.depend +++ b/flib/make.depend @@ -6,6 +6,7 @@ cryst_to_car.o : ../Modules/kind.o dost.o : ../Modules/kind.o dylmr2.o : ../Modules/kind.o erf.o : ../Modules/kind.o +expint.o : ../Modules/kind.o functionals.o : ../Modules/constants.o functionals.o : ../Modules/kind.o invmat.o : ../Modules/kind.o