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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4803 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2008-04-15 13:45:10 +00:00
parent f51e27fe53
commit bdf4c53d8c
1 changed files with 10 additions and 5 deletions
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15
atomic/atomic_paw.f90
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@ -307,6 +307,7 @@ CONTAINS
CASE ('PSQ')
continue ! the work is done at the end
CASE ('QVAN')
IF(ns==1 .and. ns1==1) &
CALL infomsg('us2paw', 'WARNING: QVAN augmentation function are for testing ONLY: '//&
'they will not work in pw!')
! Choose the shape of the augmentation functions: NC Q ...
@ -320,10 +321,11 @@ CONTAINS
pawset_%augfun(1:mesh,ns,ns1,0)=raux*pawset_%augfun(1:mesh,ns,ns1,0)
!
CASE ('BG')
IF(ns==1 .and. ns1==1) &
CALL infomsg('us2paw', 'WARNING: using Bloechl style augmentation functions '//&
'is not a good idea, as analytical overlap are not yet '//&
'implemented in pwscf: use BESSEL instead.')
ALLOCATE(gaussian(mesh))
'is not a good idea, as analytical overlap are not '//&
'implemented in pwscf: use BESSEL or GAUSS instead.')
IF(.not. allocated(gaussian)) ALLOCATE(gaussian(mesh))
! use Bloechl style augmentation functions, as linear combinations of
! gaussians functions (this is quite pointless if the the plane-wave
! code doesn't use double-augmentation with analytical gaussian overlaps)
@ -339,7 +341,7 @@ CONTAINS
DO l3 = max (l1-l2,l2-l1), l1+l2
! Functions has to be normalized later, so I can use a constant factor
! = rc**l3 to prevent very large numbers when integrating:
aux(:) = gaussian(:) * grid%r(:)**l3
aux(1:grid%mesh) = gaussian(1:grid%mesh) * grid%r(1:grid%mesh)**l3
! Normalization to have unitary multipole l3
! and check norm of augmentation functions.
raux = int_0_inf_dr(aux,pawset_%grid,mesh,l3+2)
@ -363,7 +365,10 @@ CONTAINS
CASE ('GAUSS')
! use linear combinations of gaussians functions, not the Bloechl style
! but it looks a bit alike... (used for testing, now obsolete)
CALL infomsg('us2paw', 'GAUSS augmentation functions are obsolete: use BESSEL instead')
IF(ns==1 .and. ns1==1) &
CALL infomsg('us2paw', 'GAUSS augmentation functions are ususally '//&
'harder than BESSEL; use BESSEL instead unless'//&
' you have discontinuity in local potential')
ALLOCATE(gaussian(mesh))
!
rm = pawset_%rmatch_augfun