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changing name to the function spline to avoid conflicts with 

other external definitions of function spline


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7857 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni 2011-06-11 11:27:40 +00:00
parent 3b7c5810c5
commit 2df0783e4b
1 changed files with 9 additions and 9 deletions
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18
CPV/efermi.f90
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@ -167,7 +167,7 @@ SUBROUTINE EFERMI(NEL,NBANDS,DEL,NKPTS,OCC,EF,EIGVAL, &
REAL(kind=DP) :: weight(nkpts), sort(nbands*nkpts)
REAL(kind=DP), EXTERNAL :: qe_erfc,FERMID,DELTHM,POSHM,POSHM2, SPLINE
REAL(kind=DP), EXTERNAL :: qe_erfc,FERMID,DELTHM,POSHM,POSHM2, EFERMI_SPLINE
INTEGER, PARAMETER :: JMAX =300
REAL(kind=DP), PARAMETER :: XACC=1.0D-17
@ -393,7 +393,7 @@ SUBROUTINE EFERMI(NEL,NBANDS,DEL,NKPTS,OCC,EF,EIGVAL, &
ELSEIF(ISMEAR.EQ.3) THEN
Z1 = Z1 + WEIGHT(ISPPT)*DELTHM(X)/fspin
ELSEIF(ISMEAR.EQ.4) THEN
Z1 = Z1 + WEIGHT(ISPPT)*SPLINE(-X)/fspin
Z1 = Z1 + WEIGHT(ISPPT)*EFERMI_SPLINE(-X)/fspin
ELSEIF(ISMEAR.EQ.5) THEN
Z1 = Z1 + WEIGHT(ISPPT)*POSHM(X)/fspin
ELSEIF(ISMEAR.EQ.6) THEN
@ -419,7 +419,7 @@ SUBROUTINE EFERMI(NEL,NBANDS,DEL,NKPTS,OCC,EF,EIGVAL, &
ELSEIF(ISMEAR.EQ.3) THEN
Z1 = Z1 + WEIGHT(ISPPT)*DELTHM(X)/fspin
ELSEIF(ISMEAR.EQ.4) THEN
Z1 = Z1 + WEIGHT(ISPPT)*SPLINE(-X)/fspin
Z1 = Z1 + WEIGHT(ISPPT)*EFERMI_SPLINE(-X)/fspin
ELSEIF(ISMEAR.EQ.5) THEN
Z1 = Z1 + WEIGHT(ISPPT)*POSHM(X)/fspin
ELSEIF(ISMEAR.EQ.6) THEN
@ -460,7 +460,7 @@ SUBROUTINE EFERMI(NEL,NBANDS,DEL,NKPTS,OCC,EF,EIGVAL, &
ELSEIF(ISMEAR.EQ.3) THEN
Z1 = Z1 + WEIGHT(ISPPT)*DELTHM(X)/fspin
ELSEIF(ISMEAR.EQ.4) THEN
Z1 = Z1 + WEIGHT(ISPPT)*SPLINE(-X)/fspin
Z1 = Z1 + WEIGHT(ISPPT)*EFERMI_SPLINE(-X)/fspin
ELSEIF(ISMEAR.EQ.5) THEN
Z1 = Z1 + WEIGHT(ISPPT)*POSHM(X)/fspin
ELSEIF(ISMEAR.EQ.6) THEN
@ -494,7 +494,7 @@ SUBROUTINE EFERMI(NEL,NBANDS,DEL,NKPTS,OCC,EF,EIGVAL, &
ELSEIF(ISMEAR.EQ.3) THEN
OCC(J,ISPPT) = DELTHM(X)
ELSEIF(ISMEAR.EQ.4) THEN
OCC(J,ISPPT) = SPLINE(-X)
OCC(J,ISPPT) = EFERMI_SPLINE(-X)
ELSEIF(ISMEAR.EQ.5) THEN
OCC(J,ISPPT) = POSHM(X)
ELSEIF(ISMEAR.EQ.6) THEN
@ -645,13 +645,13 @@ FUNCTION delthm(xx)
RETURN
END FUNCTION delthm
!-----------------------------------------------------------------------
FUNCTION spline(x)
FUNCTION efermi_spline(x)
USE kinds, ONLY : DP
implicit none
REAL(kind=DP) :: spline
REAL(kind=DP) :: efermi_spline
REAL(kind=DP), INTENT(in) :: x
REAL(kind=DP) :: eesqh,sq2i,fx
@ -663,10 +663,10 @@ FUNCTION spline(x)
else
fx=1.d0-eesqh*exp(-(x-sq2i)**2)
endif
spline=2.d0*fx
efermi_spline=2.d0*fx
!
return
END FUNCTION spline
END FUNCTION efermi_spline
!-----------------------------------------------------------------------
FUNCTION poshm(x)
!