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Minor change to casino2upf. Now uses kinds, DP for all reals. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7576 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbinnie 2011-03-15 14:44:03 +00:00
parent ba2d1dea99
commit 3a600a2eee
1 changed files with 16 additions and 15 deletions
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31
upftools/casino2upf.f90
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@ -63,23 +63,23 @@ MODULE casino
! trailing underscore means that a variable with the same name
! is used in module 'upf' containing variables to be written
!
USE kinds, ONLY : DP
CHARACTER(len=20) :: dft_
CHARACTER(len=2) :: psd_
REAL(8) :: zp_
REAL(DP) :: zp_
INTEGER nlc, nnl, lmax_, lloc, nchi, rel_
LOGICAL :: numeric, bhstype, nlcc_
REAL(8) :: alpc(2), cc(2), alps(3,0:3), aps(6,0:3)
REAL(8) :: a_nlcc, b_nlcc, alpha_nlcc
REAL(DP) :: alpc(2), cc(2), alps(3,0:3), aps(6,0:3)
REAL(DP) :: a_nlcc, b_nlcc, alpha_nlcc
REAL(8) :: zmesh, xmin, dx
REAL(8), ALLOCATABLE:: r_(:), rab_(:)
REAL(DP) :: zmesh, xmin, dx
REAL(DP), ALLOCATABLE:: r_(:), rab_(:)
INTEGER :: mesh_
REAL(8), ALLOCATABLE:: vnl(:,:), rho_atc_(:), rho_at_(:)
REAL(DP), ALLOCATABLE:: vnl(:,:), rho_atc_(:), rho_at_(:)
INTEGER, ALLOCATABLE:: lchi_(:), nns_(:)
REAL(8), ALLOCATABLE:: chi_(:,:), oc_(:)
REAL(DP), ALLOCATABLE:: chi_(:,:), oc_(:)
END MODULE casino
!
@ -89,15 +89,15 @@ SUBROUTINE read_casino(iunps,nofiles)
!
USE casino
USE upf , ONLY : els
USE kinds
USE kinds, ONLY : DP
IMPLICIT NONE
TYPE :: wavfun_list
INTEGER :: occ,eup,edwn, nquant, lquant
CHARACTER(len=2) :: label
#ifdef __STD_F95
REAL*8, POINTER :: wavefunc(:)
REAL(DP), POINTER :: wavefunc(:)
#else
REAL*8, ALLOCATABLE :: wavefunc(:)
REAL(DP), ALLOCATABLE :: wavefunc(:)
#endif
TYPE (wavfun_list), POINTER :: p
@ -111,7 +111,7 @@ SUBROUTINE read_casino(iunps,nofiles)
!
LOGICAL :: groundstate, found
CHARACTER(len=2) :: label, rellab
REAL(DP), PARAMETER :: r_exp=20._dp/1500._dp
REAL(DP), PARAMETER :: r_exp=20._DP/1500._DP
INTEGER :: l, i, ir, nb, gsorbs, j,k,m,tmp, lquant, orbs, nquant
INTEGER, ALLOCATABLE :: gs(:,:)
@ -387,13 +387,14 @@ END SUBROUTINE read_casino
! ----------------------------------------------------------
SUBROUTINE convert_casino
! ----------------------------------------------------------
USE kinds, ONLY : DP
USE casino
USE upf
USE funct, ONLY : set_dft_from_name, get_iexch, get_icorr, get_igcx, get_igcc
IMPLICIT NONE
REAL(8), PARAMETER :: rmax = 10.0d0
REAL(8), ALLOCATABLE :: aux(:)
REAL(8) :: vll
REAL(DP), PARAMETER :: rmax = 10.0d0
REAL(DP), ALLOCATABLE :: aux(:)
REAL(DP) :: vll
INTEGER :: kkbeta, l, iv, ir, i
WRITE(generated, '("From a Trail & Needs tabulated PP for CASINO")')