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Minor fixes for Nec: SX -> sx, too long name shortened 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6386 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2010-02-10 16:41:33 +00:00
parent 9d48f913b6
commit 5a31586564
2 changed files with 9 additions and 8 deletions
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16
flib/functionals.f90
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@ -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

1
flib/make.depend
View File

@ -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