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allocate_fft.f90: src cleanup (N. Nemec) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6352 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
nn245 2010-02-04 08:26:22 +00:00
parent 74d9b5ebd6
commit 0f6969c681
1 changed files with 23 additions and 23 deletions
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46
PW/allocate_fft.f90
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@ -7,7 +7,7 @@
!
!
!-----------------------------------------------------------------------
subroutine allocate_fft
SUBROUTINE allocate_fft
!-----------------------------------------------------------------------
! This routine computes the data structure associated to the FFT
! grid and allocate memory for all the arrays which depend upon
@ -17,7 +17,7 @@ subroutine allocate_fft
USE gvect, ONLY : nr1, nr2, nr3, nrxx, ngm, g, gg, nl, nlm, &
ig1, ig2, ig3, eigts1, eigts2, eigts3, igtongl, ecutwfc
USE gsmooth, ONLY : nr1s,nr2s,nr3s,nrxxs,ngms, nls, nlsm, doublegrid
! DCC
! DCC
USE gcoarse, ONLY : nr1c,nr2c,nr3c,nrxxc,ngmc, nlc, nlcm
USE ee_mod, ONLY : do_coarse
USE ions_base, ONLY : nat
@ -30,24 +30,24 @@ subroutine allocate_fft
report, i_cons, noncolin, npol
USE wavefunctions_module, ONLY : psic, psic_nc
USE funct, ONLY: dft_is_meta
implicit none
IMPLICIT NONE
!
! determines the data structure for fft arrays
!
call data_structure( gamma_only )
!
! DCC
IF( do_coarse ) CALL data_structure_coarse( gamma_only, nr1,nr2,nr3, ecutwfc )
if( do_coarse ) call data_structure_coarse( gamma_only, nr1,nr2,nr3, ecutwfc )
!
if (nrxx.lt.ngm) then
WRITE( stdout, '(/,4x," nr1=",i4," nr2= ", i4, " nr3=",i4, &
write( stdout, '(/,4x," nr1=",i4," nr2= ", i4, " nr3=",i4, &
&" nrxx = ",i8," ngm=",i8)') nr1, nr2, nr3, nrxx, ngm
call errore ('allocate_fft', 'the nr"s are too small!', 1)
endif
if (nrxxs.lt.ngms) then
WRITE( stdout, '(/,4x," nr1s=",i4," nr2s= ", i4, " nr3s=",i4, &
write( stdout, '(/,4x," nr1s=",i4," nr2s= ", i4, " nr3s=",i4, &
&" nrxxs = ",i8," ngms=",i8)') nr1s, nr2s, nr3s, nrxxs, ngms
call errore ('allocate_fft', 'the nrs"s are too small!', 1)
@ -60,30 +60,30 @@ subroutine allocate_fft
!
! Allocate memory for all kind of stuff.
!
allocate (g( 3, ngm))
allocate (gg( ngm))
allocate (nl( ngm))
allocate (g( 3, ngm))
allocate (gg( ngm))
allocate (nl( ngm))
if (gamma_only) allocate (nlm(ngm))
allocate (igtongl( ngm))
allocate (ig1( ngm))
allocate (ig2( ngm))
allocate (ig3( ngm))
allocate (igtongl( ngm))
allocate (ig1( ngm))
allocate (ig2( ngm))
allocate (ig3( ngm))
call create_scf_type(rho)
call create_scf_type(v, do_not_allocate_becsum = .true.)
call create_scf_type(vnew, do_not_allocate_becsum = .true.)
allocate (vltot( nrxx))
allocate (vltot( nrxx))
allocate (rho_core( nrxx))
if (dft_is_meta() ) then
allocate ( kedtau(nrxxs,nspin) )
else
allocate ( kedtau(1,nspin) )
end if
ALLOCATE( rhog_core( ngm ) )
allocate (psic( nrxx))
allocate (vrs( nrxx, nspin))
endif
allocate( rhog_core( ngm ) )
allocate (psic( nrxx))
allocate (vrs( nrxx, nspin))
if (doublegrid) then
allocate (nls( ngms))
allocate (nls( ngms))
if (gamma_only) allocate (nlsm(ngm))
else
nls => nl
@ -91,12 +91,12 @@ subroutine allocate_fft
endif
! DCC
IF( do_coarse ) THEN
if( do_coarse ) then
allocate (nlc( ngmc))
if (gamma_only) allocate (nlcm(ngmc))
END IF
endif
if (noncolin) allocate (psic_nc( nrxx, npol))
if (noncolin) allocate (psic_nc( nrxx, npol))
if ( ((report.ne.0).or.(i_cons.ne.0)) .and. (noncolin.and.domag) .or. (i_cons.eq.1) ) then
!
@ -110,4 +110,4 @@ subroutine allocate_fft
endif
return
end subroutine allocate_fft
END SUBROUTINE allocate_fft