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Other small fix. C.S. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1306 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2004-09-17 06:35:36 +00:00
parent a4b9f3b7e3
commit 5cbaab87d3
1 changed files with 80 additions and 76 deletions
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156
PW/setup.f90
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@ -393,98 +393,102 @@ SUBROUTINE setup()
!
END DO
!
DO nt = 1, ntyp
IF ( .NOT. lspinorb ) THEN
!
IF ( so(nt) ) THEN
DO nt = 1, ntyp
!
IF ( tvanp(nt) ) &
CALL errore( 'setup', 'US j-average not yet implemented', 1 )
!
nbe = 0
!
DO nb = 1, nbeta(nt)
IF ( so(nt) ) THEN
!
nbe = nbe + 1
IF ( tvanp(nt) ) &
CALL errore( 'setup', 'US j-average not yet implemented', 1 )
!
IF ( lll(nb,nt) /= 0 .AND. &
ABS( jjj(nb,nt) - lll(nb,nt) - 0.5D0 ) < 1.D-7 ) nbe = nbe - 1
END DO
!
nbeta(nt) = nbe
!
nbe = 0
!
DO nb = 1, nbeta(nt)
nbe = 0
!
nbe = nbe + 1
!
l = lll(nbe,nt)
!
IF ( l /= 0 ) THEN
!
vionl = ( ( l + 1.D0 ) * dion(nbe+1,nbe+1,nt) + &
l * dion(nbe,nbe,nt) ) / ( 2.D0 * l + 1.D0 )
!
betar(1:mesh(nt),nb,nt) = 1.D0 / ( 2.D0 * l + 1.D0 ) * &
( ( l + 1.D0 ) * SQRT( dion(nbe+1,nbe+1,nt) / vionl ) * &
betar(1:mesh(nt),nbe+1,nt) + &
l * SQRT( dion(nbe,nbe,nt) / vionl ) * &
betar(1:mesh(nt),nbe,nt) )
!
dion(nb,nb,nt) = vionl
DO nb = 1, nbeta(nt)
!
nbe = nbe + 1
!
ELSE
IF ( lll(nb,nt) /= 0 .AND. &
ABS( jjj(nb,nt) - lll(nb,nt) - 0.5D0 ) < 1.D-7 ) nbe = nbe - 1
END DO
!
nbeta(nt) = nbe
!
nbe = 0
!
DO nb = 1, nbeta(nt)
!
betar(1:mesh(nt),nb,nt) = betar(1:mesh(nt),nbe,nt)
!
dion(nb,nb,nt) = dion(nbe,nbe,nt)
!
END IF
!
END DO
!
nbe = 0
!
DO nb = 1, nchi(nt)
!
nbe = nbe + 1
!
IF ( lchi(nb,nt) /= 0 .AND. &
ABS( jchi(nb,nt) - lchi(nb,nt) - 0.5D0 ) < 1.D-7 ) nbe = nbe - 1
!
END DO
!
nchi(nt) = nbe
!
nbe = 0
!
do nb = 1, nchi(nt)
!
nbe = nbe + 1
!
l = lchi(nbe,nt)
!
IF ( l /= 0 ) THEN
!
chi(1:mesh(nt),nb,nt)=( ( l + 1.D0 ) * chi(1:mesh(nt),nbe+1,nt)+ &
l * chi(1:mesh(nt),nbe,nt)) / ( 2.D0 * l + 1.D0 )
nbe = nbe + 1
!
ELSE
l = lll(nbe,nt)
!
chi(1:mesh(nt),nb,nt) = chi(1:mesh(nt),nbe,nt)
IF ( l /= 0 ) THEN
!
vionl = ( ( l + 1.D0 ) * dion(nbe+1,nbe+1,nt) + &
l * dion(nbe,nbe,nt) ) / ( 2.D0 * l + 1.D0 )
!
betar(1:mesh(nt),nb,nt) = 1.D0 / ( 2.D0 * l + 1.D0 ) * &
( ( l + 1.D0 ) * SQRT( dion(nbe+1,nbe+1,nt) / vionl ) * &
betar(1:mesh(nt),nbe+1,nt) + &
l * SQRT( dion(nbe,nbe,nt) / vionl ) * &
betar(1:mesh(nt),nbe,nt) )
!
dion(nb,nb,nt) = vionl
!
nbe = nbe + 1
!
ELSE
!
betar(1:mesh(nt),nb,nt) = betar(1:mesh(nt),nbe,nt)
!
dion(nb,nb,nt) = dion(nbe,nbe,nt)
!
END IF
!
END IF
END DO
!
END DO
nbe = 0
!
DO nb = 1, nchi(nt)
!
nbe = nbe + 1
!
IF ( lchi(nb,nt) /= 0 .AND. &
ABS( jchi(nb,nt) - lchi(nb,nt) - 0.5D0 ) < 1.D-7 ) nbe = nbe - 1
!
END DO
!
nchi(nt) = nbe
!
nbe = 0
!
do nb = 1, nchi(nt)
!
nbe = nbe + 1
!
l = lchi(nbe,nt)
!
IF ( l /= 0 ) THEN
!
chi(1:mesh(nt),nb,nt)=( ( l + 1.D0 ) * chi(1:mesh(nt),nbe+1,nt)+ &
l * chi(1:mesh(nt),nbe,nt)) / ( 2.D0 * l + 1.D0 )
nbe = nbe + 1
!
ELSE
!
chi(1:mesh(nt),nb,nt) = chi(1:mesh(nt),nbe,nt)
!
END IF
!
END DO
!
END IF
!
END IF
END DO
!
END DO
END IF
!
! ... set number of atomic wavefunctions
!