TABLE OF CONTENTS

ABINIT/upfheader2abi [ Functions ]

[ Top ] [ Functions ]

NAME

 upfheader2abi

FUNCTION

  This routine wraps a call to a PWSCF module, which reads in
  a UPF (PWSCF / Espresso) format pseudopotential, then transfers
  data for the HEADER of abinit psps only!

COPYRIGHT

 Copyright (C) 2009-2018 ABINIT group (MJV)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

  filpsp = name of file with UPF data

OUTPUT

  pspxc = index of xc functional for this pseudo
  lmax_ = maximal angular momentum
  znucl = charge of species nucleus
  zion = valence charge
  n1xccc = default number of points. Set to 0 if no nlcc is present
  nproj_l= number of projectors for each channel
  nprojso_l= number of projectors for each channel for SO correction projectors

SIDE EFFECTS

NOTES

PARENTS

      inpspheads

CHILDREN

      set_dft_from_indices,set_dft_from_name

SOURCE

 42 #if defined HAVE_CONFIG_H
 43 #include "config.h"
 44 #endif
 45 
 46 #include "abi_common.h"
 47 
 48 
 49 subroutine upfheader2abi (filpsp, znucl, zion, pspxc, lmax_, n1xccc, nproj_l, nprojso_l)
 50 
 51  use defs_basis
 52  use m_profiling_abi
 53  use m_errors
 54  use m_atomdata
 55  use pseudo_pwscf ! pwscf module with all data explicit!
 56 
 57  use m_io_tools,  only : open_file
 58 
 59 !This section has been created automatically by the script Abilint (TD).
 60 !Do not modify the following lines by hand.
 61 #undef ABI_FUNC
 62 #define ABI_FUNC 'upfheader2abi'
 63  use interfaces_11_qespresso_ext
 64  use interfaces_57_iopsp_parser, except_this_one => upfheader2abi
 65 !End of the abilint section
 66 
 67   implicit none
 68 
 69 !Arguments -------------------------------
 70   character(len=fnlen), intent(in) :: filpsp
 71   integer, intent(inout) :: n1xccc 
 72   integer, intent(out) :: pspxc, lmax_
 73   real(dp), intent(out) :: znucl, zion
 74   !arrays
 75   integer, intent(out) :: nproj_l(0:3)
 76   integer, intent(out) :: nprojso_l(1:3)
 77 
 78 !Local variables -------------------------
 79   integer :: iproj, ll, iunit
 80   character(len=500) :: msg
 81   type(atomdata_t) :: atom
 82 
 83 ! *********************************************************************
 84 
 85 !call pwscf routine for reading in UPF
 86  if (open_file(filpsp, msg, newunit=iunit, status='old',form='formatted') /= 0) then
 87    MSG_ERROR(msg)
 88  end if
 89 
 90 !read in psp data to static data in pseudo module, for ipsx == 1
 91  call read_pseudo(1,iunit)
 92  close (iunit)
 93 
 94 !copy over to abinit internal arrays and vars
 95  call upfxc2abi(dft(1), pspxc)
 96  lmax_ = lmax(1)
 97  call atomdata_from_symbol(atom,psd(1))
 98  znucl = atom%znucl
 99  zion = zp(1)
100 
101  nproj_l = 0
102  do iproj = 1, nbeta(1)
103    ll = lll(iproj,1)
104    nproj_l(ll) = nproj_l(ll) + 1
105  end do
106 
107  nprojso_l = 0 !FIXME deal with so
108 !do iproj = 1, nbeta(1)
109 !nprojso_l(ll+1) = nprojso_l(ll+1) + 1
110 !end do
111 
112  if (.not. nlcc(1)) n1xccc = 0
113 
114 end subroutine upfheader2abi

ABINIT/upfxc2abi [ Functions ]

[ Top ] [ Functions ]

NAME

 upfxc2abi

FUNCTION

  This routine wraps a call to an OCTOPUS module, which reformats
  a UPF (PWSCF / Espresso) string describing XC functionals,
  and returns the abinit internal code pspxc

COPYRIGHT

 Copyright (C) 2009-2018 ABINIT group (MJV)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

  dft = string with x/c functionals from PWSCF format

OUTPUT

  pspxc = index of xc functional for this pseudo

SIDE EFFECTS

NOTES

   FIXME: extend to more functionals with libxc
   Could be included in separate module, eg read_upf_pwscf or funct_pwscf
   Left without defs_basis or calls to abinit routines ON PURPOSE

PARENTS

      upf2abinit,upfheader2abi

CHILDREN

      set_dft_from_indices,set_dft_from_name

SOURCE

153 subroutine upfxc2abi(dft, pspxc)
154 
155  use defs_basis
156  use funct_pwscf ! pwscf module for naming xc functionals
157  use m_profiling_abi
158  use m_errors
159 
160 !This section has been created automatically by the script Abilint (TD).
161 !Do not modify the following lines by hand.
162 #undef ABI_FUNC
163 #define ABI_FUNC 'upfxc2abi'
164 !End of the abilint section
165 
166   implicit none
167  
168 !Arguments -------------------------------
169   character(len=20), intent(in) :: dft
170   integer, intent(out) :: pspxc
171 
172 !Local variables -------------------------
173   integer :: iexch,icorr,igcx,igcc
174   integer :: totalindex, offset
175 
176 ! *********************************************************************
177 !extract from char*20 :: dft(:)
178 !###  The following has been copied from pwscf src/Modules/upf_to_internal.f90:
179 !workaround for rrkj format - it contains the indices, not the name
180  if ( dft(1:6)=='INDEX:') then
181    read( dft(7:10), '(4i1)') iexch,icorr,igcx,igcc
182    call set_dft_from_indices(iexch,icorr,igcx,igcc)
183  else
184    call set_dft_from_name( dft )
185    iexch = get_iexch()
186    icorr = get_icorr()
187    igcx = get_igcx()
188    igcc = get_igcc()
189  end if
190 !reset dft string to avoid stray spaces
191  call set_dft_from_indices(iexch,icorr,igcx,igcc)
192  write(std_out,'(a)') ' upf2abinit: XC string from pseudopotential is :'
193  write(std_out,'(3a)') '>', dft, '<'
194 
195  offset = 100
196  totalindex = offset*offset*offset*iexch + offset*offset*icorr + offset*igcx + igcc
197  select case (totalindex)
198  case (00000000)  !(" NOX  NOC NOGX NOGC") ! no xc
199    pspxc = 0  
200  case (01010000)  !(" SLA   PZ NOGX NOGC") ! slater exchange + Perdew Zunger
201    pspxc = 2  
202  case (01050000)  !(" SLA  WIG NOGX NOGC") ! slater exchange + Wigner corr
203    pspxc = 4  
204  case (01060000)  !(" SLA   HL NOGX NOGC") ! Hedin + Lundqvist
205    pspxc = 5  
206  case (02000000)  !(" SL1  NOC NOGX NOGC") ! full slater exchange
207    pspxc = 6  
208  case (01040000)  !(" SLA   PW NOGX NOGC") ! slater exchange + Perdew Wang
209    pspxc = 7  
210  case (01000000)  !(" SLA  NOC NOGX NOGC") ! Perdew Wang + no corr
211    pspxc = 8  
212  case (01040304)  !(" SLA   PW  PBX  PBC") ! LDA + PBE GGA
213    pspxc = 11 ! PBE
214  case (01000300)  !(" SLA  NOC  PBX NOGC") ! exchange part of PBE GGA
215    pspxc = 12 
216  case (01040404)  !(" SLA   PW  RPB  PBC") ! rev PBE
217    pspxc = 14 
218  case (00000505)  !(" NOX  NOC HTCH HTCH") ! HTCH 120
219    pspxc = 17 
220  case (01030103)  !(" SLA  LYP  B88 BLYP") ! BLYP 
221    pspxc = -106131
222  case (01040101)  !(" SLA   PW  B88  P86") ! BP86
223    pspxc = -106132
224  case (00030603)  !(" NOX  LYP OPTX BLYP") ! OLYP
225    pspxc = -110131
226 !    FIXME: important cases left to be patched with libxc:
227 !    vosko wilkins nusair
228 !    ortiz ballone
229 !    pbe0
230 !    Gunnarson-Lunqvist
231 !    make general approach: check gradient parts first, then lda.
232 !    event. check if they are consistent.
233  case default
234    MSG_ERROR('upf2abinit: XC functional not recognized')
235  end select
236 
237 end subroutine upfxc2abi