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quantum-espresso
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Added a new "global" field for the index of the lower range of the 

"step function"; new field 'nrs', similar to the elder, index for the
upper bound 'nrc'

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3989 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
seitsonen 2007-06-27 08:32:01 +00:00
parent 8d90d8f13b
commit a6c776b61a
2 changed files with 18 additions and 4 deletions
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19
PW/init_paw_1.f90
View File

@ -125,8 +125,8 @@ subroutine init_paw_1
rc = paw_recon(nt)%psphi(j)%label%rc
!rs = 1.0_dp / 3.0_dp * rc
rs = 2.0_dp / 3.0_dp * rc
nrc = Count ( r(1:msh(nt),nt) <= rc )
nrs = Count ( r(1:msh(nt),nt) <= rs )
nrc = COUNT ( r(1:msh(nt),nt) <= rc )
nrs = COUNT ( r(1:msh(nt),nt) <= rs )
!<debug>
write(stdout,*) "ZZZ: ", rc, rs, nrc, nrs
!</debug>
@ -136,6 +136,8 @@ subroutine init_paw_1
CALL errore ( "init_paw_1", "impossible value for nrs", 1 )
paw_recon(nt)%psphi(j)%label%nrc = nrc
paw_recon(nt)%aephi(j)%label%nrc = nrc
paw_recon(nt)%psphi(j)%label%nrs = nrs
paw_recon(nt)%aephi(j)%label%nrs = nrs
call step_f(aux,paw_recon(nt)%psphi(j)%psi**2,r(:,nt),nrs,nrc,pow,msh(nt))
call simpson ( msh(nt), aux, rab(1,nt), norm )
@ -157,12 +159,18 @@ subroutine init_paw_1
n1 = paw_recon(nt)%paw_iltonh(l,ih)
do jh = 1, paw_recon(nt)%paw_nl(l)
n2 = paw_recon(nt)%paw_iltonh(l,jh)
nrc = MIN ( paw_recon(nt)%psphi(n1)%label%nrc, &
paw_recon(nt)%psphi(n2)%label%nrc )
nrs = MIN ( paw_recon(nt)%psphi(n1)%label%nrs, &
paw_recon(nt)%psphi(n2)%label%nrs )
call step_f ( aux, paw_recon(nt)%psphi(n1)%psi(1:msh(nt)) &
* paw_recon(nt)%psphi(n2)%psi(1:msh(nt)), r(:,nt), &
nrs, nrc, pow, msh(nt) )
call simpson ( msh(nt), aux, rab(1,nt), s(ih,jh) )
!<apsi>
!<apsi>
IF ( ih > jh ) THEN
IF ( ABS ( ABS ( s(ih,jh) ) - 1.0_dp ) < 1.e-5_dp ) THEN
WRITE ( stdout, '(5X,2A,/,5X,A,I3,A,3I2,F12.8)' ) &
@ -186,6 +194,7 @@ subroutine init_paw_1
END IF
END IF
!</apsi>
end do
end do
@ -213,6 +222,10 @@ subroutine init_paw_1
= paw_recon(nt)%paw_betar(1:msh(nt),n1) &
+ sinv(ih,jh) * paw_recon(nt)%psphi(n2)%psi(1:msh(nt))
end do
nrc = paw_recon(nt)%psphi(n1)%label%nrc
nrs = paw_recon(nt)%psphi(n1)%label%nrs
call step_f ( aux, &
paw_recon(nt)%paw_betar(1:msh(nt),n1),r(:,nt), &
nrs,nrc,pow,msh(nt))

3
PW/paw.f90
View File

@ -50,7 +50,8 @@ MODULE paw
n , & ! Chi index
l , & ! l
m , & ! m
nrc ! indice of core radius in mesh
nrc, & ! index of core radius on mesh
nrs ! index of inner core radius (where "f_step" starts)
real(DP) :: rc ! paw core radius
end type wfc_label