mirror of https://gitlab.com/QEF/q-e.git
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
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@ -63,23 +63,23 @@ MODULE casino
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! trailing underscore means that a variable with the same name
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! is used in module 'upf' containing variables to be written
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!
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USE kinds, ONLY : DP
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CHARACTER(len=20) :: dft_
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CHARACTER(len=2) :: psd_
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REAL(8) :: zp_
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REAL(DP) :: zp_
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INTEGER nlc, nnl, lmax_, lloc, nchi, rel_
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LOGICAL :: numeric, bhstype, nlcc_
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REAL(8) :: alpc(2), cc(2), alps(3,0:3), aps(6,0:3)
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REAL(8) :: a_nlcc, b_nlcc, alpha_nlcc
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REAL(DP) :: alpc(2), cc(2), alps(3,0:3), aps(6,0:3)
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REAL(DP) :: a_nlcc, b_nlcc, alpha_nlcc
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REAL(8) :: zmesh, xmin, dx
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REAL(8), ALLOCATABLE:: r_(:), rab_(:)
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REAL(DP) :: zmesh, xmin, dx
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REAL(DP), ALLOCATABLE:: r_(:), rab_(:)
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INTEGER :: mesh_
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REAL(8), ALLOCATABLE:: vnl(:,:), rho_atc_(:), rho_at_(:)
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REAL(DP), ALLOCATABLE:: vnl(:,:), rho_atc_(:), rho_at_(:)
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INTEGER, ALLOCATABLE:: lchi_(:), nns_(:)
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REAL(8), ALLOCATABLE:: chi_(:,:), oc_(:)
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REAL(DP), ALLOCATABLE:: chi_(:,:), oc_(:)
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END MODULE casino
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!
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@ -89,15 +89,15 @@ SUBROUTINE read_casino(iunps,nofiles)
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!
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USE casino
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USE upf , ONLY : els
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USE kinds
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USE kinds, ONLY : DP
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IMPLICIT NONE
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TYPE :: wavfun_list
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INTEGER :: occ,eup,edwn, nquant, lquant
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CHARACTER(len=2) :: label
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#ifdef __STD_F95
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REAL*8, POINTER :: wavefunc(:)
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REAL(DP), POINTER :: wavefunc(:)
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#else
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REAL*8, ALLOCATABLE :: wavefunc(:)
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REAL(DP), ALLOCATABLE :: wavefunc(:)
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#endif
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TYPE (wavfun_list), POINTER :: p
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@ -111,7 +111,7 @@ SUBROUTINE read_casino(iunps,nofiles)
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!
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LOGICAL :: groundstate, found
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CHARACTER(len=2) :: label, rellab
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REAL(DP), PARAMETER :: r_exp=20._dp/1500._dp
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REAL(DP), PARAMETER :: r_exp=20._DP/1500._DP
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INTEGER :: l, i, ir, nb, gsorbs, j,k,m,tmp, lquant, orbs, nquant
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INTEGER, ALLOCATABLE :: gs(:,:)
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@ -387,13 +387,14 @@ END SUBROUTINE read_casino
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! ----------------------------------------------------------
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SUBROUTINE convert_casino
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! ----------------------------------------------------------
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USE kinds, ONLY : DP
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USE casino
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USE upf
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USE funct, ONLY : set_dft_from_name, get_iexch, get_icorr, get_igcx, get_igcc
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IMPLICIT NONE
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REAL(8), PARAMETER :: rmax = 10.0d0
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REAL(8), ALLOCATABLE :: aux(:)
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REAL(8) :: vll
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REAL(DP), PARAMETER :: rmax = 10.0d0
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REAL(DP), ALLOCATABLE :: aux(:)
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REAL(DP) :: vll
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INTEGER :: kkbeta, l, iv, ir, i
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WRITE(generated, '("From a Trail & Needs tabulated PP for CASINO")')
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