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More paranoid checks. Likely the cpmd2upf converter cpld also have the 

same problem as fhi2upf.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9414 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2012-09-08 16:15:48 +00:00
parent 927dee5d85
commit 511efb67f5
2 changed files with 9 additions and 5 deletions
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10
upftools/cpmd2upf.f90
View File

@ -534,9 +534,11 @@ SUBROUTINE convert_cpmd(upf)
l=upf%lchi(i)
IF (l/=lloc) THEN
iv=iv+1
upf%kbeta(iv)=upf%mesh
DO ir = upf%mesh,1,-1
IF ( abs ( vnl(ir,l) - vnl(ir,lloc) ) > 1.0E-6 ) THEN
upf%kbeta(iv)=ir
! include points up to the last with nonzero value
upf%kbeta(iv)=ir+1
exit
ENDIF
ENDDO
@ -545,8 +547,8 @@ SUBROUTINE convert_cpmd(upf)
! the number of points used in the evaluation of integrals
! should be even (for simpson integration)
DO i=1,upf%nbeta
IF ( mod (upf%kbeta(i),2) == 0 .and. upf%kbeta(i) < upf%mesh) &
upf%kbeta(i)=upf%kbeta(i)+1
IF ( mod (upf%kbeta(i),2) == 0 ) upf%kbeta(i)=upf%kbeta(i)+1
upf%kbeta(i)=MIN(upf%mesh,upf%kbeta(i))
ENDDO
upf%kkbeta = maxval(upf%kbeta(:))
ENDIF
@ -593,6 +595,8 @@ SUBROUTINE convert_cpmd(upf)
ELSEIF ( ir < upf%mesh .and. mod(ir,2) == 0 ) THEN
! odd index
upf%kbeta(iv) = ir+1
ELSE
upf%kbeta(iv) = upf%mesh
ENDIF
! not really the same thing as rc in PP generation
upf%rcut (iv) = upf%r(upf%kbeta(iv))

4
upftools/fhi2upf.f90
View File

@ -350,6 +350,7 @@ SUBROUTINE convert_fhi (upf)
l=upf%lchi(i)
IF (l/=upf%lloc) THEN
iv=iv+1
upf%kbeta(iv)=upf%mesh
DO ir = upf%mesh,1,-1
IF ( abs ( upf%vnl(ir,l,1) - upf%vnl(ir,upf%lloc,1) ) > 1.0E-6 ) THEN
! include points up to the last with nonzero value
@ -362,8 +363,7 @@ SUBROUTINE convert_fhi (upf)
! the number of points used in the evaluation of integrals
! should be even (for simpson integration)
DO i=1,upf%nbeta
IF ( mod (upf%kbeta(i),2) == 0 .and. upf%kbeta(i) < upf%mesh) &
upf%kbeta(i)=upf%kbeta(i)+1
IF ( mod (upf%kbeta(i),2) == 0 ) upf%kbeta(i)=upf%kbeta(i)+1
upf%kbeta(i)=MIN(upf%mesh,upf%kbeta(i))
ENDDO
upf%kkbeta = maxval(upf%kbeta(:))