mirror of https://gitlab.com/QEF/q-e.git
[skip-CI] Yet another bug introduced yesterday
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@ -44,7 +44,7 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
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USE mp, ONLY: mp_bcast
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USE mp_images, ONLY: intra_image_comm
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USE io_global, ONLY: stdout, ionode, ionode_id
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USE pseudo_types, ONLY: pseudo_upf, reset_upf, deallocate_pseudo_upf
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USE pseudo_types, ONLY: pseudo_upf, deallocate_pseudo_upf
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USE funct, ONLY: enforce_input_dft, set_dft_from_name, get_inlc
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USE xc_lib, ONLY: xclib_get_id
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USE radial_grids, ONLY: deallocate_radial_grid, nullify_radial_grid
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@ -88,8 +88,6 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
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END IF
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!
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DO nt = 1, ntyp
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!
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CALL reset_upf( upf(nt) )
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!
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! try first pseudo_dir_cur if set: in case of restart from file,
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! this is where PP files should be located
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@ -57,7 +57,8 @@ CONTAINS
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!
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IMPLICIT NONE
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INTEGER, INTENT(in) :: iunps
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TYPE(pseudo_upf), INTENT(out) :: upf
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TYPE(pseudo_upf), INTENT(inout) :: upf
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! INOUT because many variables are reset to default values in input
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!
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CALL read_fhi(iunps)
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CALL convert_fhi(upf)
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@ -180,7 +181,8 @@ SUBROUTINE convert_fhi (upf)
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!
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IMPLICIT NONE
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!
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TYPE(pseudo_upf), INTeNT(out) :: upf
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TYPE(pseudo_upf), INTENT(inout) :: upf
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! INOUT because many variables are reset to default values in input
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!
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REAL(dp), ALLOCATABLE :: aux(:)
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REAL(dp) :: vll
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@ -24,7 +24,7 @@ SUBROUTINE read_ps_new ( psfile, upf, printout, ierr )
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!! Should be executed on a single processor
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!
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USE upf_io, ONLY: stdout
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USE pseudo_types, ONLY: pseudo_upf
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USE pseudo_types, ONLY: pseudo_upf, reset_upf
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USE read_upf_v1_module, ONLY: read_upf_v1
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USE read_upf_new_module,ONLY: read_upf_new
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USE read_uspp_module, ONLY: readvan, readrrkj
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@ -40,6 +40,7 @@ SUBROUTINE read_ps_new ( psfile, upf, printout, ierr )
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INTEGER :: iunps, l, lm3, lm4, lm5
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!
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!
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CALL reset_upf( upf )
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CALL read_upf_new( psfile, upf, ierr )
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!
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!! start reading - check first if file is readable as xml file
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@ -41,8 +41,9 @@ CONTAINS
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!
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CHARACTER(len=*), INTENT(IN) :: filename
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!! input : name of file in psml format
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TYPE(pseudo_upf), INTENT(OUT) :: upf
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TYPE(pseudo_upf), INTENT(INOUT) :: upf
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!! the derived type storing the pseudo data
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!! INOUT because many variables are reset to default values in input
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INTEGER, INTENT(OUT) :: ierr
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!! error code (0 if correctly read)
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CHARACTER(len=30) :: tag
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@ -35,8 +35,9 @@ CONTAINS
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IMPLICIT NONE
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CHARACTER(len=*), INTENT(IN) :: filename
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!! i/o filename
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TYPE(pseudo_upf),INTENT(OUT) :: upf
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TYPE(pseudo_upf),INTENT(INOUT) :: upf
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!! the derived type storing the pseudo data
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!! INOUT because many variables are reset to default values in input
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INTEGER, INTENT(OUT) :: ierr
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!! ierr= -2 : UPF v.2
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!! ierr= 0 : xml schema
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