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quantum-espresso/upflib/read_fhi.f90

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!
! Copyright (C) 2001-2020 Quantum ESPRESSO Foundation
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
! Utilities for converting a norm-conserving pseudopotential file
! in either ".cpi" (fhi88pp) or ".fhi" (abinit) numerical formats
! to unified pseudopotential format (v.2)
! Adapted from the converter written by Andrea Ferretti
MODULE fhi
!
! All variables read from FHI file format
!
USE upf_kinds, ONLY : dp
USE pseudo_types, ONLY : pseudo_upf
!
TYPE angular_comp
REAL(dp), ALLOCATABLE :: pot(:)
REAL(dp), ALLOCATABLE :: wfc(:)
REAL(dp), ALLOCATABLE :: grid(:)
REAL(dp) :: amesh
INTEGER :: nmesh
INTEGER :: lcomp
END TYPE angular_comp
!------------------------------
REAL(dp) :: Zval ! valence charge
INTEGER :: lmax ! max l-component used
LOGICAL :: nlcc_
REAL(dp), ALLOCATABLE :: rho_atc(:) ! core charge
TYPE (angular_comp), POINTER :: comp(:) ! PP numerical info
! (wfc, grid, potentials...)
!------------------------------
! variables for the abinit header
REAL(dp) :: Zatom, Zion, r2well, rchrg, fchrg, qchrg
INTEGER :: pspdat = 0, pspcod = 0 , pspxc = 0, lloc = -1, mmax = 0
CHARACTER(len=256) :: info
!
PRIVATE
PUBLIC :: readfhi
!
CONTAINS
! ----------------------------------------------------------
SUBROUTINE readfhi(iunps, upf)
! ----------------------------------------------------------
!
IMPLICIT NONE
INTEGER, INTENT(in) :: iunps
TYPE(pseudo_upf), INTENT(inout) :: upf
! INOUT because many variables are reset to default values in input
!
CALL read_fhi(iunps)
CALL convert_fhi(upf)
!
END SUBROUTINE readfhi
! ----------------------------------------------------------
SUBROUTINE read_fhi(iunps)
! ----------------------------------------------------------
USE upf_const, ONLY : fpi
IMPLICIT NONE
INTEGER, INTENT(in) :: iunps
!
INTEGER, PARAMETER :: Nl=7 ! max number of l-components
REAL(dp) :: r, drhoc, d2rhoc
INTEGER :: l, i, idum, mesh
! Start reading file
READ(iunps,'(a)') info
READ(info,*,iostat=i) Zval, l
IF ( i /= 0 .or. zval <= 0.0 .or. zval > 100.0 ) THEN
WRITE (6,'("Assuming abinit format. First line:",/,A)') trim(info)
READ(iunps,*) Zatom, Zion, pspdat
READ(iunps,*) pspcod, pspxc, lmax,lloc, mmax, r2well
IF (pspcod /= 6) THEN
WRITE (6,'("read_fhi: unknown PP type ",i1,"...stopping")') pspcod
STOP
ENDIF
READ(iunps,*) rchrg, fchrg, qchrg
!
READ(iunps,*)
READ(iunps,*)
READ(iunps,*)
!
READ(iunps,*) Zval, l
IF (abs(Zion-Zval) > 1.0d-8) THEN
WRITE (6,'("read_fhi: Zval/Zion mismatch...stopping")')
STOP
ENDIF
IF (l-1 /= lmax) THEN
WRITE (6,'("read_fhi: lmax mismatch...stopping")')
STOP
ENDIF
ELSE
info = ' '
ENDIF
lmax = l - 1
IF (lmax+1 > Nl) THEN
WRITE (6,'("read_fhi: too many l-components...stopping")')
STOP
ENDIF
DO i=1,10
READ(iunps,*) ! skipping 11 lines
ENDDO
ALLOCATE( comp(0:lmax) )
DO l=0,lmax
comp(l)%lcomp = l
READ(iunps,*) comp(l)%nmesh, comp(l)%amesh
IF (mmax > 0 .and. mmax /= comp(l)%nmesh) THEN
WRITE (6,'("read_fhi: mismatched number of grid points...stopping")')
STOP
ENDIF
IF ( l > 0) THEN
IF (comp(l)%nmesh /= comp(0)%nmesh .or. &
comp(l)%amesh /= comp(0)%amesh ) THEN
WRITE(6,'("read_fhi: different radial grids not allowed...stopping")')
STOP
ENDIF
ENDIF
mesh = comp(l)%nmesh
ALLOCATE( comp(l)%wfc(mesh), & ! wave-functions
comp(l)%pot(mesh), & ! potentials
comp(l)%grid(mesh) ) ! real space radial grid
! read the above quantities
DO i=1,mesh
READ(iunps,*) idum, comp(l)%grid(i), &
comp(l)%wfc(i), &
comp(l)%pot(i)
ENDDO
ENDDO
nlcc_ =.false.
ALLOCATE(rho_atc(comp(0)%nmesh))
mesh = comp(0)%nmesh
DO i=1,mesh
READ(iunps,*,end=10, err=20) r, rho_atc(i), drhoc, d2rhoc
IF ( abs( r - comp(0)%grid(i) ) > 1.d-6 ) THEN
WRITE(6,'("read_fhi: radial grid for core charge? stopping")')
STOP
ENDIF
ENDDO
nlcc_ = .true.
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential with NLCC successfully read'
! ----------------------------------------------------------
RETURN
20 WRITE(6,'("read_fhi: error reading core charge, assuming no core charge")')
WRITE(6,'("this error may be due to the presence of additional", &
& " lines at the end of file")')
10 CONTINUE
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential without NLCC successfully read'
! ----------------------------------------------------------
RETURN
!
STOP
END SUBROUTINE read_fhi
! ----------------------------------------------------------
SUBROUTINE convert_fhi (upf)
! ----------------------------------------------------------
!
USE upf_const, ONLY : fpi
USE upf_utils, ONLY : spdf_to_l
!
IMPLICIT NONE
!
TYPE(pseudo_upf), INTENT(inout) :: upf
! INOUT because many variables are reset to default values in input
!
REAL(dp), ALLOCATABLE :: aux(:)
REAL(dp) :: vll
CHARACTER (len=2):: label
CHARACTER (len=2), EXTERNAL:: atom_name
INTEGER :: l, i, ir, iv
!
upf%nv = "2.0.1"
upf%generated= "Generated using FHI98PP, converted with fhi2upf.x v.5.0.2"
upf%author = "unknown"
upf%date = "unknown"
IF (trim(info) /= ' ') THEN
upf%comment = trim(info)
ELSE
upf%comment = 'Info: automatically converted from FHI format'
ENDIF
upf%rel = 'scalar' ! just guessing
IF (nint(Zatom) > 0) THEN
upf%psd = atom_name(nint(Zatom))
IF (nint(Zatom) < 18) upf%rel = 'no' ! just guessing
ELSE
WRITE(*,'("Atom name > ")', advance="NO")
READ (5,'(a)') upf%psd
ENDIF
upf%typ = 'SL'
upf%nlcc = nlcc_
!
! for compatibility with USPP and other formats
!
upf%nqf = 0
upf%nqlc= 0
upf%tvanp =.false.
upf%tpawp =.false.
upf%has_so=.false.
upf%has_wfc=.false.
upf%has_gipaw=.false.
upf%tcoulombp=.false.
upf%is_gth=.false.
upf%is_multiproj=.false.
!
IF (pspxc == 7) THEN
upf%dft = 'SLA-PW'
ELSEIF (pspxc == 11) THEN
upf%dft = 'PBE'
ELSE
IF (pspxc > 0) THEN
PRINT '("DFT read from abinit file: ",i1)', pspxc
ENDIF
WRITE(*,'("DFT > ")', advance="NO")
READ (5,'(a)') upf%dft
ENDIF
!
upf%zp = Zval
upf%etotps =0.0d0
upf%ecutrho=0.0d0
upf%ecutwfc=0.0d0
!
! 2014/11/11 JM
! Use lloc (from fhi module) here, otherwise the user input has not effect on the vloc assignment below.
! In case of a .cpi file (i.e. direct output from Martin Fuchs's FHI98PP code), which does not include information about lloc,
! a proper conversion could actually never have been achieved in the past.
WRITE(*,'("Confirm or modify l max, l loc (read:",2i3,") > ")', advance="NO") lmax, lloc
READ (5,*) lmax, lloc
!
IF ( lmax == lloc) THEN
upf%lmax = lmax-1
ELSE
upf%lmax = lmax
ENDIF
upf%lloc = lloc
upf%lmax_rho = 0
upf%nwfc = lmax+1
!
ALLOCATE( upf%els(upf%nwfc) )
ALLOCATE( upf%oc(upf%nwfc) )
ALLOCATE( upf%epseu(upf%nwfc) )
ALLOCATE( upf%lchi(upf%nwfc) )
ALLOCATE( upf%nchi(upf%nwfc) )
ALLOCATE( upf%rcut_chi (upf%nwfc) )
ALLOCATE( upf%rcutus_chi(upf%nwfc) )
PRINT '("PPs in FHI format do not contain information on atomic valence (pseudo-)wavefunctions")'
PRINT '("Provide the label and the occupancy for each atomic wavefunction used in the PP generation")'
PRINT '("If unknown: list valence wfcts and occupancies for the atomic ground state ", &
&"in increasing l order: s,p,d,f")'
DO i=1, upf%nwfc
10 WRITE(*,'("Wavefunction # ",i1,": label (e.g. 4s), occupancy > ")', advance="NO") i
READ (5,*) label, upf%oc(i)
READ (label(1:1),*, err=10) l
upf%els(i) = label
upf%nchi(i) = l
l = spdf_to_l(label(2:2))
upf%lchi(i) = l
upf%rcut_chi(i) = 0.0d0
upf%rcutus_chi(i)= 0.0d0
upf%epseu(i) = 0.0d0
ENDDO
upf%mesh = comp(0)%nmesh
upf%dx = log( comp(0)%amesh )
upf%rmax = comp(0)%grid(upf%mesh)
upf%xmin = log( comp(0)%grid(1)*Zatom )
upf%zmesh= Zatom
ALLOCATE(upf%rab(upf%mesh))
ALLOCATE(upf%r(upf%mesh))
upf%r(:) = comp(0)%grid
upf%rab(:)=upf%r(:)*upf%dx
ALLOCATE (upf%rho_atc(upf%mesh))
IF (upf%nlcc) upf%rho_atc(:) = rho_atc(1:upf%mesh) / fpi
ALLOCATE (upf%vloc(upf%mesh))
! the factor 2 converts from Hartree to Rydberg
upf%vloc(:) = 2.d0*comp(lloc)%pot
upf%rcloc = 0.0d0
ALLOCATE(upf%vnl(upf%mesh,0:upf%lmax,1))
DO l=0, upf%lmax
upf%vnl(:,l,1) = 2.d0*comp(l)%pot(:)
ENDDO
! calculate number of nonlocal projectors
IF ( upf%lloc >= 0 .and. upf%lloc <= upf%lmax ) THEN
upf%nbeta= upf%lmax
ELSE
upf%nbeta= upf%lmax+1
ENDIF
IF (upf%nbeta > 0) THEN
ALLOCATE(upf%els_beta(upf%nbeta) )
ALLOCATE(upf%lll(upf%nbeta))
ALLOCATE(upf%kbeta(upf%nbeta))
iv=0 ! counter on beta functions
DO i=1,upf%nwfc
l=upf%lchi(i)
IF (l/=upf%lloc) THEN
iv=iv+1
upf%kbeta(iv)=upf%mesh
DO ir = upf%mesh,1,-1
! 2014/11/11 JM
! Explicitly use local potential here:
! Otherwise the IF (lmax == upf%lloc) clause above leads to unnecessary ("maximum") large radial grids for the beta projectors.
! IF ( abs ( upf%vnl(ir,l,1) - upf%vnl(ir,upf%lloc,1) ) > 1.0E-6 ) THEN
IF ( abs ( upf%vnl(ir,l,1) - upf%vloc(ir) ) > 1.0E-6 ) THEN
! include points up to the last with nonzero value
upf%kbeta(iv)=ir+1
exit
ENDIF
ENDDO
ENDIF
ENDDO
! the number of points used in the evaluation of integrals
! should be even (for simpson integration)
DO i=1,upf%nbeta
IF ( mod (upf%kbeta(i),2) == 0 ) upf%kbeta(i)=upf%kbeta(i)+1
upf%kbeta(i)=MIN(upf%mesh,upf%kbeta(i))
ENDDO
upf%kkbeta = maxval(upf%kbeta(:))
ALLOCATE(upf%beta(upf%mesh,upf%nbeta))
ALLOCATE(upf%dion(upf%nbeta,upf%nbeta))
upf%beta(:,:) =0.d0
upf%dion(:,:) =0.d0
ALLOCATE(upf%rcut (upf%nbeta))
ALLOCATE(upf%rcutus(upf%nbeta))
ALLOCATE(aux(upf%kkbeta))
iv=0 ! counter on beta functions
DO i=1,upf%nwfc
l=upf%lchi(i)
IF (l/=upf%lloc) THEN
iv=iv+1
upf%lll(iv)=l
upf%els_beta(iv)=upf%els(i)
DO ir=1,upf%kbeta(iv)
! the factor 2 converts from Hartree to Rydberg
upf%beta(ir,iv) = 2.d0 * comp(l)%wfc(ir) * &
( comp(l)%pot(ir) - comp(upf%lloc)%pot(ir) )
aux(ir) = comp(l)%wfc(ir) * upf%beta(ir,iv)
ENDDO
upf%rcut (iv) = upf%r(upf%kbeta(iv))
upf%rcutus(iv) = 0.0
CALL simpson(upf%kbeta(iv),aux,upf%rab,vll)
upf%dion(iv,iv) = 1.0d0/vll
ENDIF
ENDDO
DEALLOCATE(aux)
ENDIF
ALLOCATE (upf%chi(upf%mesh,upf%nwfc))
DO i=1,upf%nwfc
upf%chi(:,i) = comp(i-1)%wfc(:)
ENDDO
ALLOCATE (upf%rho_at(upf%mesh))
upf%rho_at(:) = 0.d0
DO i=1,upf%nwfc
upf%rho_at(:) = upf%rho_at(:) + upf%oc(i) * upf%chi(:,i) ** 2
ENDDO
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential successfully converted'
! ----------------------------------------------------------
RETURN
END SUBROUTINE convert_fhi
END MODULE fhi
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