mirror of https://gitlab.com/QEF/q-e.git
819 lines
26 KiB
Fortran
819 lines
26 KiB
Fortran
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! Copyright (C) 2002-2008 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!=----------------------------------------------------------------------------=!
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MODULE read_upf_v1_module
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!=----------------------------------------------------------------------------=!
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! this module handles the reading of pseudopotential data
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! ... declare modules
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USE upf_kinds, ONLY: DP
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USE pseudo_types, ONLY : pseudo_upf
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USE upf_utils, ONLY: matches
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!
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IMPLICIT NONE
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SAVE
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PRIVATE
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PUBLIC :: read_upf_v1, scan_begin, scan_end
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CONTAINS
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!
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!---------------------------------------------------------------------
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SUBROUTINE read_upf_v1 ( file_pseudo, upf, ierr )
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!---------------------------------------------------------------------
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!
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! read pseudopotential "upf" in the Unified Pseudopotential Format
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! from file "file_pseudo" - File is closed on output.
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! return error code in "ierr" (success: ierr=0)
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=*) :: file_pseudo
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INTEGER, INTENT(OUT) :: ierr
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TYPE (pseudo_upf), INTENT(INOUT) :: upf
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!
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! Local variables
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!
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INTEGER :: ios, iunps
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CHARACTER (len=80) :: dummy
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!
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! Open the file
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!
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OPEN ( NEWUNIT = iunps, FILE = file_pseudo, STATUS = 'old', &
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FORM = 'formatted', iostat=ios )
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IF ( ios /= 0 ) GO TO 200
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!
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! First check if this pseudo-potential has spin-orbit or GIPAW information
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!
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upf%q_with_l=.false.
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upf%has_so=.false.
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upf%has_gipaw = .false.
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addinfo_loop: do while (ios == 0)
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read (iunps, *, iostat = ios, err = 200) dummy
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if (matches ("<PP_ADDINFO>", dummy) ) then
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upf%has_so=.true.
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endif
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if ( matches ( "<PP_GIPAW_RECONSTRUCTION_DATA>", dummy ) ) then
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upf%has_gipaw = .true.
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endif
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if (matches ("<PP_QIJ_WITH_L>", dummy) ) then
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upf%q_with_l=.true.
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endif
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enddo addinfo_loop
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!------->Search for Header
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! This version doesn't use the new routine scan_begin
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! because this search must set extra flags for
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! compatibility with other pp format reading
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ios = 0
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ierr= 1
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rewind(iunps)
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header_loop: do while (ios == 0)
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read (iunps, *, iostat = ios, err = 200) dummy
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if (matches ("<PP_HEADER>", dummy) ) then
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ierr = 0
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call read_pseudo_header (upf, iunps)
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exit header_loop
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endif
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enddo header_loop
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if (ierr .ne. 0) GO TO 200
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!
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! this should be read from the PP_INFO section
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!
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upf%generated='Generated by new atomic code, or converted to UPF format'
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call scan_end (iunps, "HEADER")
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! WRITE( stdout, * ) "Reading pseudopotential file in UPF format"
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! Compatibility with later formats:
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upf%has_wfc = .false.
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!-------->Search for mesh information
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call scan_begin (iunps, "MESH", .true.)
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call read_pseudo_mesh (upf, iunps)
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call scan_end (iunps, "MESH")
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!-------->If present, search for nlcc
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if ( upf%nlcc ) then
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call scan_begin (iunps, "NLCC", .true.)
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call read_pseudo_nlcc (upf, iunps)
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call scan_end (iunps, "NLCC")
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else
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ALLOCATE( upf%rho_atc( upf%mesh ) )
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upf%rho_atc = 0.0_DP
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endif
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!-------->Fake 1/r potential: do not read PP
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if (.not. matches ("1/r", upf%typ) ) then
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!-------->Search for Local potential
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call scan_begin (iunps, "LOCAL", .true.)
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call read_pseudo_local (upf, iunps)
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call scan_end (iunps, "LOCAL")
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!-------->Search for Nonlocal potential
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call scan_begin (iunps, "NONLOCAL", .true.)
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call read_pseudo_nl (upf, iunps)
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call scan_end (iunps, "NONLOCAL")
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!--------
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else
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call set_coulomb_nonlocal(upf)
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end if
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!-------->Search for atomic wavefunctions
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call scan_begin (iunps, "PSWFC", .true.)
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call read_pseudo_pswfc (upf, iunps)
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call scan_end (iunps, "PSWFC")
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!-------->Search for atomic charge
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call scan_begin (iunps, "RHOATOM", .true.)
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call read_pseudo_rhoatom (upf, iunps)
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call scan_end (iunps, "RHOATOM")
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!-------->Search for add_info
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if (upf%has_so) then
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call scan_begin (iunps, "ADDINFO", .true.)
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call read_pseudo_addinfo (upf, iunps)
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call scan_end (iunps, "ADDINFO")
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endif
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!-------->GIPAW data
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IF ( upf%has_gipaw ) then
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CALL scan_begin ( iunps, "GIPAW_RECONSTRUCTION_DATA", .false. )
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CALL read_pseudo_gipaw ( upf, iunps )
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CALL scan_end ( iunps, "GIPAW_RECONSTRUCTION_DATA" )
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END IF
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!--- Try to get the core radius if not present. Needed by the
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! atomic code for old pseudo files
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IF (upf%nbeta>0) THEN ! rcutus may be unallocated if nbeta=0
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IF(upf%rcutus(1)<1.e-9_DP) THEN
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call scan_begin (iunps, "INFO", .true.)
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call read_pseudo_ppinfo (upf, iunps)
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call scan_end (iunps, "INFO")
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ENDIF
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ENDIF
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200 CLOSE (UNIT=iunps)
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end subroutine read_upf_v1
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!---------------------------------------------------------------------
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subroutine scan_begin (iunps, string, rew)
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!---------------------------------------------------------------------
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!
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implicit none
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! Unit of the input file
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integer :: iunps
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! Label to be matched
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character (len=*) :: string
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! String read from file
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character (len=75) :: rstring
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! Flag if .true. rewind the file
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logical :: rew
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integer :: ios
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ios = 0
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if (rew) rewind (iunps)
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do while (ios==0)
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read (iunps, *, iostat = ios, err = 300) rstring
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if (matches ("<PP_"//string//">", rstring) ) return
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enddo
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return
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300 call upf_error ('scan_begin', 'No '//string//' block', abs (ios) )
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end subroutine scan_begin
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!---------------------------------------------------------------------
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subroutine scan_end (iunps, string)
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!---------------------------------------------------------------------
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implicit none
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! Unit of the input file
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integer :: iunps
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! Label to be matched
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character (len=*) :: string
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! String read from file
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character (len=75) :: rstring
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read (iunps, '(a)', end = 300, err = 300) rstring
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if (matches ("</PP_"//string//">", rstring) ) return
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return
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300 call upf_error ('scan_end', &
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'No '//string//' block end statement, possibly corrupted file', -1)
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end subroutine scan_end
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!
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!---------------------------------------------------------------------
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subroutine read_pseudo_header (upf, iunps)
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!---------------------------------------------------------------------
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!
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implicit none
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!
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TYPE (pseudo_upf), INTENT(INOUT) :: upf
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integer :: iunps
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!
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integer :: nw
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character (len=80) :: dummy
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! GTH analytical format: obviously not true in this case
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upf%is_gth=.false.
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! PP is assumed to be multi-projector
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upf%is_multiproj = .true.
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! Version number (presently ignored)
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read (iunps, *, err = 100, end = 100) upf%nv , dummy
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! Element label
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read (iunps, *, err = 100, end = 100) upf%psd , dummy
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! Type of pseudo (1/r cannot be read with default format!!!)
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read (iunps, '(a80)', err = 100, end = 100) dummy
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upf%typ=trim(adjustl(dummy))
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!
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if (matches ('US', upf%typ) ) then
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upf%tvanp = .true.
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upf%tpawp = .false.
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upf%tcoulombp = .false.
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else if (matches ('PAW', upf%typ) ) then
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! Note: if tvanp is set to false the results are wrong!
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upf%tvanp = .true.
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upf%tpawp = .true.
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upf%tcoulombp = .false.
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else if (matches ('NC', upf%typ) ) then
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upf%tvanp = .false.
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upf%tpawp = .false.
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upf%tcoulombp = .false.
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else if (matches ('1/r', upf%typ) ) then
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upf%tvanp = .false.
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upf%tpawp = .false.
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upf%tcoulombp = .true.
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else
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call upf_error ('read_pseudo_header', 'unknown pseudo type', 1)
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endif
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read (iunps, *, err = 100, end = 100) upf%nlcc , dummy
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read (iunps, '(a20,t24,a)', err = 100, end = 100) upf%dft, dummy
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read (iunps, * ) upf%zp , dummy
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read (iunps, * ) upf%etotps, dummy
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read (iunps, * ) upf%ecutwfc, upf%ecutrho
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read (iunps, * ) upf%lmax , dummy
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read (iunps, *, err = 100, end = 100) upf%mesh , dummy
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read (iunps, *, err = 100, end = 100) upf%nwfc, upf%nbeta , dummy
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read (iunps, '(a)', err = 100, end = 100) dummy
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ALLOCATE( upf%els( upf%nwfc ), upf%lchi( upf%nwfc ), upf%oc( upf%nwfc ),&
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upf%nchi( upf%nwfc ) )
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do nw = 1, upf%nwfc
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read (iunps, * ) upf%els (nw), upf%lchi (nw), upf%oc (nw)
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upf%nchi (nw) = upf%lchi(nw)+1
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enddo
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! next lines for compatibility with upf v.2
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ALLOCATE( upf%rcut_chi( upf%nwfc ), upf%rcutus_chi( upf%nwfc ), &
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upf%epseu( upf%nwfc ) )
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upf%rcut_chi = 0.0_dp; upf%rcutus_chi=0.0_dp; upf%epseu = 0.0_dp
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return
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100 call upf_error ('read_pseudo_header', 'Reading pseudo file', 1 )
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end subroutine read_pseudo_header
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!---------------------------------------------------------------------
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subroutine read_pseudo_mesh (upf, iunps)
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!---------------------------------------------------------------------
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!
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implicit none
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!
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integer :: iunps
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TYPE (pseudo_upf), INTENT(INOUT) :: upf
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!
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integer :: ir
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ALLOCATE( upf%r( upf%mesh ), upf%rab( upf%mesh ) )
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upf%r = 0.0_DP
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upf%rab = 0.0_DP
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call scan_begin (iunps, "R", .false.)
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read (iunps, *, err = 100, end = 100) (upf%r(ir), ir=1,upf%mesh )
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call scan_end (iunps, "R")
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call scan_begin (iunps, "RAB", .false.)
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read (iunps, *, err = 101, end = 101) (upf%rab(ir), ir=1,upf%mesh )
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call scan_end (iunps, "RAB")
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return
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100 call upf_error ('read_pseudo_mesh', 'Reading pseudo file (R) for '//upf%psd,1)
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101 call upf_error ('read_pseudo_mesh', 'Reading pseudo file (RAB) for '//upf%psd,2)
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end subroutine read_pseudo_mesh
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!---------------------------------------------------------------------
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subroutine read_pseudo_nlcc (upf, iunps)
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!---------------------------------------------------------------------
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!
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implicit none
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!
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integer :: iunps
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TYPE (pseudo_upf), INTENT(INOUT) :: upf
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!
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integer :: ir
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!
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ALLOCATE( upf%rho_atc( upf%mesh ) )
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upf%rho_atc = 0.0_DP
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read (iunps, *, err = 100, end = 100) (upf%rho_atc(ir), ir=1,upf%mesh )
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!
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return
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100 call upf_error ('read_pseudo_nlcc', 'Reading pseudo file', 1)
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return
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end subroutine read_pseudo_nlcc
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!---------------------------------------------------------------------
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subroutine read_pseudo_local (upf, iunps)
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!---------------------------------------------------------------------
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!
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implicit none
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!
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integer :: iunps
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TYPE (pseudo_upf), INTENT(INOUT) :: upf
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!
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integer :: ir
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!
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ALLOCATE( upf%vloc( upf%mesh ) )
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upf%vloc = 0.0_DP
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read (iunps, *, err=100, end=100) (upf%vloc(ir) , ir=1,upf%mesh )
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return
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100 call upf_error ('read_pseudo_local','Reading pseudo file', 1)
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return
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end subroutine read_pseudo_local
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!---------------------------------------------------------------------
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subroutine read_pseudo_nl (upf, iunps)
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!---------------------------------------------------------------------
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!
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implicit none
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!
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integer :: iunps
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TYPE (pseudo_upf), INTENT(INOUT) :: upf
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!
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integer :: nb, mb, ijv, n, ir, ios, idum, ldum, icon, lp, i, ikk, l, l1,l2, nd
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! counters
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character (len=75) :: dummy
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!
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! Threshold for qfunc to be considered zero (inserted in version UPF v2)
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upf%qqq_eps = -1._dp
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!
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if ( upf%nbeta == 0) then
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upf%nqf = 0
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upf%nqlc= 0
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upf%kkbeta = 0
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ALLOCATE( upf%kbeta( 1 ) )
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ALLOCATE( upf%lll( 1 ) )
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ALLOCATE( upf%beta( upf%mesh, 1 ) )
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ALLOCATE( upf%dion( 1, 1 ) )
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ALLOCATE( upf%rinner( 1 ) )
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ALLOCATE( upf%qqq ( 1, 1 ) )
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ALLOCATE( upf%qfunc ( upf%mesh, 1 ) )
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ALLOCATE( upf%qfcoef( 1, 1, 1, 1 ) )
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ALLOCATE( upf%rcut( 1 ) )
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ALLOCATE( upf%rcutus( 1 ) )
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ALLOCATE( upf%els_beta( 1 ) )
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return
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end if
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ALLOCATE( upf%kbeta( upf%nbeta ) )
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ALLOCATE( upf%lll( upf%nbeta ) )
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ALLOCATE( upf%beta( upf%mesh, upf%nbeta ) )
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ALLOCATE( upf%dion( upf%nbeta, upf%nbeta ) )
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ALLOCATE( upf%rcut( upf%nbeta ) )
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ALLOCATE( upf%rcutus( upf%nbeta ) )
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ALLOCATE( upf%els_beta( upf%nbeta ) )
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upf%kkbeta = 0
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upf%lll = 0
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upf%beta = 0.0_DP
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upf%dion = 0.0_DP
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upf%rcut = 0.0_DP
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upf%rcutus = 0.0_DP
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upf%els_beta = ' '
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do nb = 1, upf%nbeta
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call scan_begin (iunps, "BETA", .false.)
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read (iunps, *, err = 100, end = 100) idum, upf%lll(nb), dummy
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read (iunps, *, err = 100, end = 100) ikk
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upf%kbeta(nb) = ikk
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upf%kkbeta = MAX ( upf%kkbeta, upf%kbeta(nb) )
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read (iunps, *, err = 100, end = 100) (upf%beta(ir,nb), ir=1,ikk)
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read (iunps, *, err=200,iostat=ios) upf%rcut(nb), upf%rcutus(nb)
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read (iunps, *, err=200,iostat=ios) upf%els_beta(nb)
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call scan_end (iunps, "BETA")
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200 continue
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enddo
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call scan_begin (iunps, "DIJ", .false.)
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read (iunps, *, err = 101, end = 101) nd, dummy
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do icon = 1, nd
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read (iunps, *, err = 101, end = 101) nb, mb, upf%dion(nb,mb)
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upf%dion (mb,nb) = upf%dion (nb,mb)
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enddo
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call scan_end (iunps, "DIJ")
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if ( upf%tvanp .or. upf%tpawp) then
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call scan_begin (iunps, "QIJ", .false.)
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read (iunps, *, err = 102, end = 102) upf%nqf
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upf%nqlc = 2 * upf%lmax + 1
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ALLOCATE( upf%rinner( upf%nqlc ) )
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ALLOCATE( upf%qqq ( upf%nbeta, upf%nbeta ) )
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IF (upf%q_with_l .or. upf%tpawp) then
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ALLOCATE( upf%qfuncl ( upf%mesh, upf%nbeta*(upf%nbeta+1)/2, 0:2*upf%lmax ) )
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upf%qfuncl = 0.0_DP
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ELSE
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ALLOCATE( upf%qfunc ( upf%mesh, upf%nbeta*(upf%nbeta+1)/2 ) )
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upf%qfunc = 0.0_DP
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ENDIF
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IF ( upf%nqf > 0 ) THEN
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ALLOCATE( upf%qfcoef(upf%nqf, upf%nqlc, upf%nbeta, upf%nbeta ) )
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ELSE
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ALLOCATE( upf%qfcoef(1,1,1,1) )
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ENDIF
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upf%rinner = 0.0_DP
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upf%qqq = 0.0_DP
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upf%qfcoef = 0.0_DP
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if ( upf%nqf > 0) then
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call scan_begin (iunps, "RINNER", .false.)
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read (iunps,*,err=103,end=103) ( idum, upf%rinner(i), i=1,upf%nqlc )
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call scan_end (iunps, "RINNER")
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end if
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do nb = 1, upf%nbeta
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do mb = nb, upf%nbeta
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read (iunps,*,err=102,end=102) idum, idum, ldum, dummy
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!" i j (l)"
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if (ldum /= upf%lll(mb) ) then
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call upf_error ('read_pseudo_nl','inconsistent angular momentum for Q_ij', 1)
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end if
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|
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read (iunps,*,err=104,end=104) upf%qqq(nb,mb), dummy
|
|
! "Q_int"
|
|
upf%qqq(mb,nb) = upf%qqq(nb,mb)
|
|
! ijv is the combined (nb,mb) index
|
|
ijv = mb * (mb-1) / 2 + nb
|
|
IF (upf%q_with_l .or. upf%tpawp) THEN
|
|
l1=upf%lll(nb)
|
|
l2=upf%lll(mb)
|
|
DO l=abs(l1-l2),l1+l2
|
|
read (iunps, *, err=105, end=105) (upf%qfuncl(n,ijv,l), &
|
|
n=1,upf%mesh)
|
|
END DO
|
|
ELSE
|
|
read (iunps, *, err=105, end=105) (upf%qfunc(n,ijv), n=1,upf%mesh)
|
|
ENDIF
|
|
|
|
if ( upf%nqf > 0 ) then
|
|
call scan_begin (iunps, "QFCOEF", .false.)
|
|
read (iunps,*,err=106,end=106) &
|
|
( ( upf%qfcoef(i,lp,nb,mb), i=1,upf%nqf ), lp=1,upf%nqlc )
|
|
do i = 1, upf%nqf
|
|
do lp = 1, upf%nqlc
|
|
upf%qfcoef(i,lp,mb,nb) = upf%qfcoef(i,lp,nb,mb)
|
|
end do
|
|
end do
|
|
call scan_end (iunps, "QFCOEF")
|
|
end if
|
|
|
|
enddo
|
|
enddo
|
|
call scan_end (iunps, "QIJ")
|
|
else
|
|
upf%nqf = 1
|
|
upf%nqlc = 2 * upf%lmax + 1
|
|
ALLOCATE( upf%rinner( upf%nqlc ) )
|
|
ALLOCATE( upf%qqq ( upf%nbeta, upf%nbeta ) )
|
|
ALLOCATE( upf%qfunc ( upf%mesh, upf%nbeta*(upf%nbeta+1)/2 ) )
|
|
ALLOCATE( upf%qfcoef( upf%nqf, upf%nqlc, upf%nbeta, upf%nbeta ) )
|
|
upf%rinner = 0.0_DP
|
|
upf%qqq = 0.0_DP
|
|
upf%qfunc = 0.0_DP
|
|
upf%qfcoef = 0.0_DP
|
|
endif
|
|
|
|
|
|
return
|
|
|
|
100 call upf_error ('read_pseudo_nl', 'Reading pseudo file (BETA)', 1 )
|
|
101 call upf_error ('read_pseudo_nl', 'Reading pseudo file (DIJ)', 2 )
|
|
102 call upf_error ('read_pseudo_nl', 'Reading pseudo file (QIJ)', 3 )
|
|
103 call upf_error ('read_pseudo_nl', 'Reading pseudo file (RINNER)',4)
|
|
104 call upf_error ('read_pseudo_nl', 'Reading pseudo file (qqq)', 5 )
|
|
105 call upf_error ('read_pseudo_nl', 'Reading pseudo file (qfunc)',6 )
|
|
106 call upf_error ('read_pseudo_nl', 'Reading pseudo file (qfcoef)',7)
|
|
end subroutine read_pseudo_nl
|
|
|
|
|
|
!---------------------------------------------------------------------
|
|
subroutine read_pseudo_pswfc (upf, iunps)
|
|
!---------------------------------------------------------------------
|
|
!
|
|
implicit none
|
|
!
|
|
integer :: iunps
|
|
TYPE (pseudo_upf), INTENT(INOUT) :: upf
|
|
!
|
|
character (len=75) :: dummy
|
|
integer :: nb, ir
|
|
|
|
ALLOCATE( upf%chi( upf%mesh, MAX( upf%nwfc, 1 ) ) )
|
|
upf%chi = 0.0_DP
|
|
do nb = 1, upf%nwfc
|
|
read (iunps, *, err=100, end=100) dummy !Wavefunction labels
|
|
read (iunps, *, err=100, end=100) ( upf%chi(ir,nb), ir=1,upf%mesh )
|
|
enddo
|
|
|
|
return
|
|
|
|
100 call upf_error ('read_pseudo_pswfc', 'Reading pseudo file', 1)
|
|
end subroutine read_pseudo_pswfc
|
|
|
|
!---------------------------------------------------------------------
|
|
subroutine read_pseudo_rhoatom (upf, iunps)
|
|
!---------------------------------------------------------------------
|
|
!
|
|
implicit none
|
|
!
|
|
integer :: iunps
|
|
TYPE (pseudo_upf), INTENT(INOUT) :: upf
|
|
!
|
|
integer :: ir
|
|
!
|
|
ALLOCATE( upf%rho_at( upf%mesh ) )
|
|
upf%rho_at = 0.0_DP
|
|
read (iunps,*,err=100,end=100) ( upf%rho_at(ir), ir=1,upf%mesh )
|
|
!
|
|
return
|
|
|
|
100 call upf_error ('read_pseudo_rhoatom','Reading pseudo file', 1)
|
|
end subroutine read_pseudo_rhoatom
|
|
!
|
|
!---------------------------------------------------------------------
|
|
subroutine read_pseudo_addinfo (upf, iunps)
|
|
!---------------------------------------------------------------------
|
|
!
|
|
! This routine reads from the new UPF file,
|
|
! and the total angular momentum jjj of the beta and jchi of the
|
|
! wave-functions.
|
|
!
|
|
implicit none
|
|
integer :: iunps
|
|
|
|
TYPE (pseudo_upf), INTENT(INOUT) :: upf
|
|
integer :: nb
|
|
|
|
ALLOCATE( upf%nn(upf%nwfc) )
|
|
ALLOCATE( upf%jchi(upf%nwfc) )
|
|
ALLOCATE( upf%jjj(upf%nbeta) )
|
|
|
|
upf%nn=0
|
|
upf%jchi=0.0_DP
|
|
do nb = 1, upf%nwfc
|
|
read (iunps, *,err=100,end=100) upf%els(nb), &
|
|
upf%nn(nb), upf%lchi(nb), upf%jchi(nb), upf%oc(nb)
|
|
if ( abs ( upf%jchi(nb)-upf%lchi(nb)-0.5_dp ) > 1.0d-7 .and. &
|
|
abs ( upf%jchi(nb)-upf%lchi(nb)+0.5_dp ) > 1.0d-7 ) then
|
|
call upf_error ( 'read_pseudo_upf', 'obsolete ADDINFO section ignored',-1)
|
|
upf%has_so = .false.
|
|
return
|
|
end if
|
|
enddo
|
|
|
|
upf%jjj=0.0_DP
|
|
do nb = 1, upf%nbeta
|
|
read (iunps, *, err=100,end=100) upf%lll(nb), upf%jjj(nb)
|
|
if ( abs ( upf%lll(nb)-upf%jjj(nb)-0.5_dp) > 1.0d-7 .and. &
|
|
abs ( upf%lll(nb)-upf%jjj(nb)+0.5_dp) > 1.0d-7 ) then
|
|
call upf_error ( 'read_pseudo_upf', 'obsolete ADDINFO section ignored',-1)
|
|
upf%has_so = .false.
|
|
return
|
|
end if
|
|
enddo
|
|
|
|
read(iunps, *) upf%xmin, upf%rmax, upf%zmesh, upf%dx
|
|
|
|
return
|
|
100 call upf_error ('read_pseudo_addinfo','Reading pseudo file', 1)
|
|
end subroutine read_pseudo_addinfo
|
|
!
|
|
!---------------------------------------------------------------------
|
|
SUBROUTINE read_pseudo_gipaw ( upf, iunps )
|
|
!---------------------------------------------------------------------
|
|
!
|
|
implicit none
|
|
!
|
|
INTEGER :: iunps
|
|
REAL (dp) :: version
|
|
TYPE ( pseudo_upf ), INTENT ( INOUT ) :: upf
|
|
!
|
|
CALL scan_begin ( iunps, "GIPAW_FORMAT_VERSION", .false. )
|
|
READ ( iunps, *, err=100, end=100 ) version
|
|
upf%gipaw_data_format = INT(version)
|
|
CALL scan_end ( iunps, "GIPAW_FORMAT_VERSION" )
|
|
|
|
IF ( upf%gipaw_data_format == 1 .or. upf%gipaw_data_format == 0 ) THEN
|
|
CALL read_pseudo_gipaw_core_orbitals ( upf, iunps )
|
|
CALL read_pseudo_gipaw_local ( upf, iunps )
|
|
CALL read_pseudo_gipaw_orbitals ( upf, iunps )
|
|
ELSE
|
|
CALL upf_error ( 'read_pseudo_gipaw', 'UPF/GIPAW in unknown format', 1 )
|
|
END IF
|
|
|
|
RETURN
|
|
|
|
100 CALL upf_error ( 'read_pseudo_gipaw', 'Reading pseudo file', 1 )
|
|
END SUBROUTINE read_pseudo_gipaw
|
|
|
|
!---------------------------------------------------------------------
|
|
SUBROUTINE read_pseudo_gipaw_core_orbitals ( upf, iunps )
|
|
!---------------------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER :: iunps
|
|
TYPE ( pseudo_upf ), INTENT ( INOUT ) :: upf
|
|
!
|
|
CHARACTER ( LEN = 75 ) :: dummy1, dummy2
|
|
INTEGER :: nb, ir
|
|
|
|
CALL scan_begin ( iunps, "GIPAW_CORE_ORBITALS", .false. )
|
|
READ ( iunps, *, err=100, end=100 ) upf%gipaw_ncore_orbitals
|
|
|
|
ALLOCATE ( upf%gipaw_core_orbital_n(upf%gipaw_ncore_orbitals) )
|
|
ALLOCATE ( upf%gipaw_core_orbital_l(upf%gipaw_ncore_orbitals) )
|
|
ALLOCATE ( upf%gipaw_core_orbital_el(upf%gipaw_ncore_orbitals) )
|
|
ALLOCATE ( upf%gipaw_core_orbital(upf%mesh,upf%gipaw_ncore_orbitals) )
|
|
upf%gipaw_core_orbital = 0.0_dp
|
|
|
|
DO nb = 1, upf%gipaw_ncore_orbitals
|
|
CALL scan_begin ( iunps, "GIPAW_CORE_ORBITAL", .false. )
|
|
READ (iunps, *, err=100, end=100) &
|
|
upf%gipaw_core_orbital_n(nb), upf%gipaw_core_orbital_l(nb), &
|
|
dummy1, dummy2, upf%gipaw_core_orbital_el(nb)
|
|
READ ( iunps, *, err=100, end=100 ) &
|
|
( upf%gipaw_core_orbital(ir,nb), ir = 1, upf%mesh )
|
|
CALL scan_end ( iunps, "GIPAW_CORE_ORBITAL" )
|
|
END DO
|
|
|
|
CALL scan_end ( iunps, "GIPAW_CORE_ORBITALS" )
|
|
|
|
RETURN
|
|
|
|
100 CALL upf_error ( 'read_pseudo_gipaw_core_orbitals', 'Reading pseudo file', 1 )
|
|
END SUBROUTINE read_pseudo_gipaw_core_orbitals
|
|
|
|
!---------------------------------------------------------------------
|
|
SUBROUTINE read_pseudo_gipaw_local ( upf, iunps )
|
|
!---------------------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER :: iunps
|
|
TYPE ( pseudo_upf ), INTENT ( INOUT ) :: upf
|
|
!
|
|
INTEGER :: ir
|
|
|
|
CALL scan_begin ( iunps, "GIPAW_LOCAL_DATA", .false. )
|
|
|
|
ALLOCATE ( upf%gipaw_vlocal_ae(upf%mesh) )
|
|
ALLOCATE ( upf%gipaw_vlocal_ps(upf%mesh) )
|
|
|
|
CALL scan_begin ( iunps, "GIPAW_VLOCAL_AE", .false. )
|
|
|
|
READ ( iunps, *, err=100, end=100 ) &
|
|
( upf%gipaw_vlocal_ae(ir), ir = 1, upf%mesh )
|
|
|
|
CALL scan_end ( iunps, "GIPAW_VLOCAL_AE" )
|
|
|
|
CALL scan_begin ( iunps, "GIPAW_VLOCAL_PS", .false. )
|
|
|
|
READ ( iunps, *, err=100, end=100 ) &
|
|
( upf%gipaw_vlocal_ps(ir), ir = 1, upf%mesh )
|
|
|
|
CALL scan_end ( iunps, "GIPAW_VLOCAL_PS" )
|
|
|
|
CALL scan_end ( iunps, "GIPAW_LOCAL_DATA" )
|
|
|
|
RETURN
|
|
|
|
100 CALL upf_error ( 'read_pseudo_gipaw_local', 'Reading pseudo file', 1 )
|
|
END SUBROUTINE read_pseudo_gipaw_local
|
|
|
|
!---------------------------------------------------------------------
|
|
SUBROUTINE read_pseudo_gipaw_orbitals ( upf, iunps )
|
|
!---------------------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER :: iunps
|
|
TYPE ( pseudo_upf ), INTENT ( INOUT ) :: upf
|
|
!
|
|
CHARACTER ( LEN = 75 ) :: dummy
|
|
INTEGER :: nb, ir
|
|
|
|
CALL scan_begin ( iunps, "GIPAW_ORBITALS", .false. )
|
|
READ ( iunps, *, err=100, end=100 ) upf%gipaw_wfs_nchannels
|
|
|
|
ALLOCATE ( upf%gipaw_wfs_el(upf%gipaw_wfs_nchannels) )
|
|
ALLOCATE ( upf%gipaw_wfs_ll(upf%gipaw_wfs_nchannels) )
|
|
ALLOCATE ( upf%gipaw_wfs_rcut(upf%gipaw_wfs_nchannels) )
|
|
ALLOCATE ( upf%gipaw_wfs_rcutus(upf%gipaw_wfs_nchannels) )
|
|
ALLOCATE ( upf%gipaw_wfs_ae(upf%mesh,upf%gipaw_wfs_nchannels) )
|
|
ALLOCATE ( upf%gipaw_wfs_ps(upf%mesh,upf%gipaw_wfs_nchannels) )
|
|
|
|
inquire ( unit = iunps, name = dummy )
|
|
DO nb = 1, upf%gipaw_wfs_nchannels
|
|
CALL scan_begin ( iunps, "GIPAW_AE_ORBITAL", .false. )
|
|
READ (iunps, *, err=100, end=100) &
|
|
upf%gipaw_wfs_el(nb), upf%gipaw_wfs_ll(nb)
|
|
READ ( iunps, *, err=100, end=100 ) &
|
|
( upf%gipaw_wfs_ae(ir,nb), ir = 1, upf%mesh )
|
|
CALL scan_end ( iunps, "GIPAW_AE_ORBITAL" )
|
|
|
|
CALL scan_begin ( iunps, "GIPAW_PS_ORBITAL", .false. )
|
|
READ (iunps, *, err=100, end=100) &
|
|
upf%gipaw_wfs_rcut(nb), upf%gipaw_wfs_rcutus(nb)
|
|
READ ( iunps, *, err=100, end=100 ) &
|
|
( upf%gipaw_wfs_ps(ir,nb), ir = 1, upf%mesh )
|
|
CALL scan_end ( iunps, "GIPAW_PS_ORBITAL" )
|
|
END DO
|
|
|
|
CALL scan_end ( iunps, "GIPAW_ORBITALS" )
|
|
|
|
RETURN
|
|
|
|
100 CALL upf_error ( 'read_pseudo_gipaw_orbitals', 'Reading pseudo file', 1 )
|
|
END SUBROUTINE read_pseudo_gipaw_orbitals
|
|
!</apsi>
|
|
|
|
subroutine read_pseudo_ppinfo (upf, iunps)
|
|
!---------------------------------------------------------------------
|
|
!
|
|
implicit none
|
|
!
|
|
TYPE (pseudo_upf), INTENT(INOUT) :: upf
|
|
integer :: iunps
|
|
character (len=80) :: dummy
|
|
real(dp) :: rdummy
|
|
integer :: idummy, nb, ios
|
|
|
|
ios=0
|
|
DO while (ios==0)
|
|
READ (iunps, '(a)', err = 100, end = 100, iostat=ios) dummy
|
|
IF (matches ("Rcut", dummy) ) THEN
|
|
DO nb=1,upf%nbeta
|
|
READ (iunps, '(a2,2i3,f6.2,3f19.11)',err=100, end=100,iostat=ios) &
|
|
upf%els_beta(nb), idummy, &
|
|
idummy, rdummy, upf%rcut(nb), upf%rcutus (nb), rdummy
|
|
ENDDO
|
|
ios=100
|
|
ELSE
|
|
nb = 1
|
|
ENDIF
|
|
ENDDO
|
|
100 CONTINUE
|
|
! PP_INFO reports values only for bound valence states,
|
|
IF ( nb .LE. upf%nbeta ) THEN
|
|
IF (upf%els_beta(nb) == "</") THEN
|
|
upf%els_beta(nb:upf%nbeta)="__"
|
|
upf%rcut(nb:upf%nbeta)=-1.0
|
|
upf%rcutus(nb:upf%nbeta) = -1.0
|
|
END IF
|
|
END IF
|
|
RETURN
|
|
|
|
END SUBROUTINE read_pseudo_ppinfo
|
|
|
|
SUBROUTINE set_coulomb_nonlocal(upf)
|
|
IMPLICIT NONE
|
|
TYPE(pseudo_upf) :: upf
|
|
|
|
upf%nqf = 0
|
|
upf%nqlc= 0
|
|
upf%qqq_eps= -1._dp
|
|
upf%kkbeta = 0
|
|
ALLOCATE( upf%kbeta(1), &
|
|
upf%lll(1), &
|
|
upf%beta(upf%mesh,1), &
|
|
upf%dion(1,1), &
|
|
upf%rinner(1), &
|
|
upf%qqq(1,1), &
|
|
upf%qfunc(upf%mesh,1),&
|
|
upf%qfcoef(1,1,1,1), &
|
|
upf%rcut(1), &
|
|
upf%rcutus(1), &
|
|
upf%els_beta(1) )
|
|
RETURN
|
|
END SUBROUTINE set_coulomb_nonlocal
|
|
!
|
|
!=----------------------------------------------------------------------------=!
|
|
END MODULE read_upf_v1_module
|
|
!=----------------------------------------------------------------------------=!
|