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erf and erfc replaced by qe_erf, qe_erfc, as in the rest of QE 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11676 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2015-08-14 19:47:08 +00:00
parent 4dac3e7329
commit 452905f76b
2 changed files with 7 additions and 4 deletions
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2
Modules/fft_base.f90
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@ -845,7 +845,7 @@ SUBROUTINE cgather_sym_many( f_in, f_out, nbnd, nbnd_proc, start_nbnd_proc )
!
! ... Written by A. Dal Corso
!
! ... This routine generalizes cgather_sym, receiveng nbnd complex
! ... This routine generalizes cgather_sym, receiving nbnd complex
! ... distributed functions and collecting nbnd_proc(dfftp%mype+1)
! ... functions in each processor.
! ... start_nbnd_proc(dfftp%mype+1), says where the data for each processor

9
Modules/generate_function.f90
View File

@ -548,6 +548,7 @@ CONTAINS
REAL( DP ) :: f1, f2
REAL( DP ) :: r( 3 ), s( 3 )
REAL( DP ), ALLOCATABLE :: rholocal ( : )
REAL( DP ), EXTERNAL :: qe_erfc
!
inv_nr1 = 1.D0 / DBLE( dfftp%nr1 )
inv_nr2 = 1.D0 / DBLE( dfftp%nr2 )
@ -610,7 +611,7 @@ CONTAINS
dist = SQRT(SUM( r * r ))
arg = ( dist * alat - width ) / spread
!
rholocal( ir ) = ERFC(arg)
rholocal( ir ) = qe_erfc(arg)
!
END DO
!
@ -664,6 +665,7 @@ CONTAINS
REAL( DP ) :: scale, dist, arg, length, chargeanalytic, chargelocal
REAL( DP ) :: r( 3 ), s( 3 )
REAL( DP ), ALLOCATABLE :: gradrholocal ( :, : )
REAL( DP ), EXTERNAL :: qe_erfc
!
inv_nr1 = 1.D0 / DBLE( dfftp%nr1 )
inv_nr2 = 1.D0 / DBLE( dfftp%nr2 )
@ -732,7 +734,7 @@ CONTAINS
arg = ( dist * alat - width ) / spread
!
gradrholocal( :, ir ) = EXP( - arg**2 ) * r(:) / dist
chargelocal = chargelocal + ERFC(arg)
chargelocal = chargelocal + qe_erfc(arg)
!
END DO
!
@ -914,6 +916,7 @@ CONTAINS
REAL(DP) :: f1 = 0.0_DP , f2 = 0.0_DP
REAL(DP) :: t, invt
REAL( DP ), EXTERNAL :: qe_erf
IF ( spread .LT. tol .OR. width .LT. tol ) THEN
WRITE(stdout,*)'ERROR: wrong parameters of erfc function',spread,width
@ -921,7 +924,7 @@ CONTAINS
ENDIF
t = spread / width
invt = width / spread
f1 = ( 1.D0 + erf(invt) ) / 2.D0 ! f1 is close to one for t-->0
f1 = ( 1.D0 + qe_erf(invt) ) / 2.D0 ! f1 is close to one for t-->0
f2 = exp(-(invt)**2) / 2.D0 / sqrtpi ! f2 is close to zero for t-->0
SELECT CASE ( dim )
CASE ( 0 )