mirror of https://gitlab.com/QEF/q-e.git
Added converter of Casino pseudopotentials to upf format (Simon Binnie
and Dario Alfe') git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5046 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
a448d9d7cd
commit
53d42178a8
|
|
@ -14,9 +14,12 @@ SPLINE = ../Modules/splinelib.o
|
|||
FUNCT = ../Modules/functionals.o
|
||||
TLDEPS = mods libs libiotk
|
||||
|
||||
all : tldeps cpmd2upf.x fhi2upf.x fpmd2upf.x ncpp2upf.x oldcp2upf.x \
|
||||
all : tldeps casino2upf.x cpmd2upf.x fhi2upf.x fpmd2upf.x ncpp2upf.x oldcp2upf.x \
|
||||
read_upf_tofile.x rrkj2upf.x uspp2upf.x vdb2upf.x virtual.x
|
||||
|
||||
casino2upf.x : casino2upf.o $(OBJS) $(MODS) $(FUNCT) $(LIBOBJS)
|
||||
$(LD) $(LDFLAGS) -o $@ casino2upf.o $(OBJS) $(MODS) $(FUNCT) $(LIBOBJS) $(LIBS)
|
||||
|
||||
cpmd2upf.x : cpmd2upf.o $(OBJS) $(MODS) $(LIBOBJS)
|
||||
$(LD) $(LDFLAGS) -o $@ cpmd2upf.o $(OBJS) $(MODS) $(LIBOBJS) $(LIBS)
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,523 @@
|
|||
!
|
||||
! Copyright (C) 2008 Simon Binnie
|
||||
! 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 .
|
||||
!
|
||||
!
|
||||
#include "f_defs.h"
|
||||
!---------------------------------------------------------------------
|
||||
PROGRAM casino2upf
|
||||
!---------------------------------------------------------------------
|
||||
!
|
||||
! Convert a pseudopotential written in CASINO tabulated
|
||||
! format to unified pseudopotential format
|
||||
|
||||
IMPLICIT NONE
|
||||
CHARACTER(len=256) filein, fileout
|
||||
CHARACTER(len=256), ALLOCATABLE:: wavefile(:)
|
||||
INTEGER nofiles, i
|
||||
|
||||
PRINT*, 'CASINO2UPF Convertor'
|
||||
PRINT*, 'Enter CASINO pp.data filename:'
|
||||
|
||||
CALL get_file ( filein )
|
||||
|
||||
PRINT*, 'How many wavefunction *files* are you using?'
|
||||
READ(*,*) nofiles
|
||||
ALLOCATE(wavefile(nofiles))
|
||||
PRINT*, 'Enter wavefunction files, starting with the ground state:'
|
||||
DO i=1,nofiles
|
||||
CALL get_file ( wavefile(i) )
|
||||
OPEN(unit=i,file=wavefile(i),status='old',form='formatted')
|
||||
ENDDO
|
||||
OPEN(unit=99,file=filein,status='old',form='formatted')
|
||||
|
||||
CALL read_casino(99,nofiles)
|
||||
CLOSE (unit=99)
|
||||
DO i=1,nofiles
|
||||
CLOSE (i)
|
||||
ENDDO
|
||||
|
||||
! convert variables read from CASINO format into those needed
|
||||
! by the upf format - add missing quantities
|
||||
|
||||
CALL convert_casino
|
||||
|
||||
fileout=TRIM(filein)//'.UPF'
|
||||
PRINT '(''Output PP file in US format : '',a)', fileout
|
||||
|
||||
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
|
||||
CALL write_upf(2)
|
||||
CLOSE (unit=2)
|
||||
STOP
|
||||
20 CALL errore ('casino2upf', 'Reading pseudo file name ', 1)
|
||||
|
||||
END PROGRAM casino2upf
|
||||
|
||||
MODULE casino
|
||||
|
||||
!
|
||||
! All variables read from CASINO file format
|
||||
!
|
||||
! trailing underscore means that a variable with the same name
|
||||
! is used in module 'upf' containing variables to be written
|
||||
!
|
||||
|
||||
|
||||
CHARACTER(len=20) :: dft_
|
||||
CHARACTER(len=2) :: psd_
|
||||
REAL(8) :: zp_
|
||||
INTEGER nlc, nnl, lmax_, lloc, nchi, rel_
|
||||
LOGICAL :: numeric, bhstype, nlcc_
|
||||
REAL(8) :: alpc(2), cc(2), alps(3,0:3), aps(6,0:3)
|
||||
REAL(8) :: a_nlcc, b_nlcc, alpha_nlcc
|
||||
|
||||
REAL(8) :: zmesh, xmin, dx
|
||||
REAL(8), ALLOCATABLE:: r_(:), rab_(:)
|
||||
INTEGER :: mesh_
|
||||
|
||||
REAL(8), ALLOCATABLE:: vnl(:,:), rho_atc_(:), rho_at_(:)
|
||||
INTEGER, ALLOCATABLE:: lchi_(:), nns_(:)
|
||||
REAL(8), ALLOCATABLE:: chi_(:,:), oc_(:)
|
||||
|
||||
END MODULE casino
|
||||
!
|
||||
! ----------------------------------------------------------
|
||||
SUBROUTINE read_casino(iunps,nofiles)
|
||||
! ----------------------------------------------------------
|
||||
!
|
||||
USE casino
|
||||
USE upf , ONLY : els
|
||||
USE kinds
|
||||
IMPLICIT NONE
|
||||
TYPE :: wavfun_list
|
||||
INTEGER :: occ,eup,edwn, nquant, lquant
|
||||
CHARACTER(len=2) :: label
|
||||
REAL*8, ALLOCATABLE :: wavefunc(:)
|
||||
TYPE (wavfun_list), POINTER :: p
|
||||
|
||||
END TYPE wavfun_list
|
||||
|
||||
TYPE (wavfun_list), POINTER :: mhead
|
||||
TYPE (wavfun_list), POINTER :: mptr
|
||||
TYPE (wavfun_list), POINTER :: mtail
|
||||
|
||||
INTEGER :: iunps, nofiles
|
||||
!
|
||||
LOGICAL :: groundstate, found
|
||||
CHARACTER(len=1), DIMENSION(0:3) :: convel=(/'s','p','d','f'/)
|
||||
CHARACTER(len=2) :: label, rellab
|
||||
REAL (8) :: erf
|
||||
REAL(DP), parameter :: r_exp=20._dp/1500._dp
|
||||
|
||||
|
||||
INTEGER :: l, i, ir, nb, gsorbs, j,k,m,tmp, lquant, orbs, nquant
|
||||
|
||||
INTEGER, ALLOCATABLE :: gs(:,:)
|
||||
EXTERNAL erf
|
||||
|
||||
NULLIFY ( mhead, mptr, mtail )
|
||||
dft_ = 'HF' !Hardcoded at the moment should eventually be HF anyway
|
||||
|
||||
nlc = 0 !These two values are always 0 for numeric pps
|
||||
nnl = 0 !so lets just hard code them
|
||||
|
||||
nlcc_ = .FALSE. !Again these two are alwas false for CASINO pps
|
||||
bhstype = .FALSE.
|
||||
|
||||
|
||||
|
||||
READ(iunps,'(a2,35x,a2)') rellab, psd_
|
||||
READ(iunps,*)
|
||||
IF ( rellab .EQ. 'DF' ) THEN
|
||||
rel_=1
|
||||
ELSE
|
||||
rel_=0
|
||||
ENDIF
|
||||
|
||||
READ(iunps,*) zmesh,zp_ !Here we are reading zmesh (atomic #) and
|
||||
DO i=1,3 !zp_ (pseudo charge)
|
||||
READ(iunps,*)
|
||||
ENDDO
|
||||
READ(iunps,*) lmax_ !reading in lmax
|
||||
IF ( zp_.LE.0d0 ) &
|
||||
CALL errore( 'read_casino','Wrong zp ',1 )
|
||||
IF ( lmax_.GT.3.OR.lmax_.LT.0 ) &
|
||||
CALL errore( 'read_casino','Wrong lmax ',1 )
|
||||
|
||||
lloc=lmax_ !think lloc shoudl always = lmax for this case yes/no ??
|
||||
|
||||
!
|
||||
! compute the radial mesh
|
||||
!
|
||||
|
||||
DO i=1,3
|
||||
READ(iunps,*)
|
||||
ENDDO
|
||||
READ(iunps,*) mesh_ !Reading in total no. of mesh points
|
||||
|
||||
|
||||
ALLOCATE( r_(mesh_))
|
||||
ALLOCATE(rab_(mesh_))
|
||||
READ(iunps,*)
|
||||
DO i=1,mesh_
|
||||
READ(iunps,*) r_(i)
|
||||
ENDDO
|
||||
DO ir = 1, mesh_
|
||||
rab_(ir) = r_exp * r_(ir) !hardcoded at the moment
|
||||
END DO
|
||||
|
||||
|
||||
ALLOCATE(vnl(mesh_,0:lmax_))
|
||||
|
||||
DO l = 0, lmax_
|
||||
READ(iunps, '(a)', err=300)
|
||||
READ(iunps, *, err=300) (vnl(ir,l),ir=1,mesh_)
|
||||
ENDDO
|
||||
|
||||
DO l = 0, lmax_
|
||||
DO ir = 1, mesh_
|
||||
vnl(ir,l) = vnl(ir,l)/r_(ir) !Removing the factor of r CASINO has
|
||||
ENDDO
|
||||
vnl(1,l) = 0 !correcting for the divide by zero
|
||||
ENDDO
|
||||
|
||||
ALLOCATE(rho_atc_(mesh_))
|
||||
IF(nlcc_) THEN
|
||||
READ(iunps, *, err=300) ( rho_atc_(ir), ir=1,mesh_ )
|
||||
ENDIF
|
||||
|
||||
!
|
||||
! subtract the local part
|
||||
!
|
||||
|
||||
DO l = 0, lmax_
|
||||
IF ( l.NE.lloc ) vnl(:,l) = vnl(:,l) - vnl(:,lloc)
|
||||
ENDDO
|
||||
|
||||
|
||||
ALLOCATE(mhead)
|
||||
mtail => mhead
|
||||
|
||||
mptr => mhead
|
||||
|
||||
NULLIFY(mtail%p)
|
||||
groundstate=.TRUE.
|
||||
DO j=1,nofiles
|
||||
|
||||
DO i=1,4
|
||||
|
||||
READ(j,*)
|
||||
ENDDO
|
||||
|
||||
READ(j,*) orbs
|
||||
|
||||
IF ( groundstate ) THEN
|
||||
|
||||
ALLOCATE( gs(orbs,3) )
|
||||
|
||||
gs = 0
|
||||
gsorbs = orbs
|
||||
END IF
|
||||
|
||||
DO i=1,2
|
||||
READ(j,*)
|
||||
ENDDO
|
||||
|
||||
READ(j,*) mtail%eup, mtail%edwn
|
||||
READ(j,*)
|
||||
|
||||
DO i=1,mtail%eup+mtail%edwn
|
||||
READ(j,*) tmp, nquant, lquant
|
||||
|
||||
IF ( groundstate ) THEN
|
||||
found = .TRUE.
|
||||
|
||||
DO m=1,orbs
|
||||
|
||||
IF ( (nquant==gs(m,1) .AND. lquant==gs(m,2)) ) THEN
|
||||
gs(m,3) = gs(m,3) + 1
|
||||
EXIT
|
||||
END IF
|
||||
|
||||
found = .FALSE.
|
||||
|
||||
ENDDO
|
||||
|
||||
IF (.NOT. found ) THEN
|
||||
|
||||
DO m=1,orbs
|
||||
|
||||
IF ( gs(m,1) == 0 ) THEN
|
||||
gs(m,1) = nquant
|
||||
gs(m,2) = lquant
|
||||
gs(m,3) = 1
|
||||
|
||||
EXIT
|
||||
ENDIF
|
||||
|
||||
ENDDO
|
||||
|
||||
ENDIF
|
||||
|
||||
ENDIF
|
||||
|
||||
ENDDO
|
||||
|
||||
READ(j,*)
|
||||
READ(j,*)
|
||||
|
||||
DO i=1,mesh_
|
||||
READ(j,*)
|
||||
ENDDO
|
||||
|
||||
DO k=1,orbs
|
||||
READ(j,'(13x,a2)', err=300) label
|
||||
READ(j,*), tmp, nquant, lquant
|
||||
|
||||
IF ( .NOT. groundstate ) THEN
|
||||
found = .FALSE.
|
||||
|
||||
DO m = 1,gsorbs
|
||||
|
||||
IF ( nquant == gs(m,1) .AND. lquant == gs(m,2) ) THEN
|
||||
found = .TRUE.
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
mptr => mhead
|
||||
DO
|
||||
IF ( .NOT. ASSOCIATED(mptr) )EXIT
|
||||
IF ( nquant == mptr%nquant .AND. lquant == mptr%lquant ) found = .TRUE.
|
||||
mptr =>mptr%p
|
||||
END DO
|
||||
IF ( found ) THEN
|
||||
DO i=1,mesh_
|
||||
READ(j,*)
|
||||
ENDDO
|
||||
|
||||
CYCLE
|
||||
END IF
|
||||
END IF
|
||||
IF ( ALLOCATED(mtail%wavefunc) ) THEN
|
||||
ALLOCATE(mtail%p)
|
||||
mtail=>mtail%p
|
||||
NULLIFY(mtail%p)
|
||||
ALLOCATE( mtail%wavefunc(mesh_) )
|
||||
ELSE
|
||||
ALLOCATE( mtail%wavefunc(mesh_) )
|
||||
END IF
|
||||
mtail%label = label
|
||||
mtail%nquant = nquant
|
||||
mtail%lquant = lquant
|
||||
|
||||
|
||||
READ(j, *, err=300) (mtail%wavefunc(ir),ir=1,mesh_)
|
||||
ENDDO
|
||||
groundstate = .FALSE.
|
||||
ENDDO
|
||||
|
||||
nchi =0
|
||||
mptr => mhead
|
||||
DO
|
||||
IF ( .NOT. ASSOCIATED(mptr) )EXIT
|
||||
nchi=nchi+1
|
||||
|
||||
mptr =>mptr%p
|
||||
END DO
|
||||
|
||||
ALLOCATE(lchi_(nchi), els(nchi), nns_(nchi))
|
||||
ALLOCATE(oc_(nchi))
|
||||
ALLOCATE(chi_(mesh_,nchi))
|
||||
oc_ = 0
|
||||
|
||||
!Sort out the occupation numbers
|
||||
DO i=1,gsorbs
|
||||
oc_(i)=gs(i,3)
|
||||
ENDDO
|
||||
deallocate( gs )
|
||||
|
||||
i=1
|
||||
mptr => mhead
|
||||
DO
|
||||
IF ( .NOT. ASSOCIATED(mptr) )EXIT
|
||||
nns_(i) = mptr%nquant
|
||||
lchi_(i) = mptr%lquant
|
||||
els(i) = mptr%label
|
||||
|
||||
DO ir=1,mesh_
|
||||
|
||||
chi_(ir:,i) = mptr%wavefunc(ir)
|
||||
ENDDO
|
||||
deallocate( mptr%wavefunc )
|
||||
mptr =>mptr%p
|
||||
i=i+1
|
||||
END DO
|
||||
|
||||
!Clean up the linked list (deallocate it)
|
||||
DO
|
||||
IF ( .NOT. ASSOCIATED(mhead) )EXIT
|
||||
mptr => mhead
|
||||
mhead => mhead%p
|
||||
deallocate( mptr )
|
||||
END DO
|
||||
|
||||
|
||||
!
|
||||
! compute the atomic charges
|
||||
!
|
||||
ALLOCATE(rho_at_(mesh_))
|
||||
rho_at_(:)=0.d0
|
||||
DO nb = 1, nchi
|
||||
IF( oc_(nb).NE.0.d0) &
|
||||
& rho_at_(:) = rho_at_(:) + oc_(nb)*chi_(:,nb)**2
|
||||
END DO
|
||||
! ----------------------------------------------------------
|
||||
WRITE (6,'(a)') 'Pseudopotential successfully read'
|
||||
! ----------------------------------------------------------
|
||||
RETURN
|
||||
|
||||
300 CALL errore('read_casino','pseudo file is empty or wrong',1)
|
||||
|
||||
END SUBROUTINE read_casino
|
||||
|
||||
! ----------------------------------------------------------
|
||||
SUBROUTINE convert_casino
|
||||
! ----------------------------------------------------------
|
||||
USE casino
|
||||
USE upf
|
||||
USE funct, ONLY : set_dft_from_name, get_iexch, get_icorr, get_igcx, get_igcc
|
||||
IMPLICIT NONE
|
||||
REAL(8), PARAMETER :: rmax = 10.0d0
|
||||
REAL(8), ALLOCATABLE :: aux(:)
|
||||
REAL(8) :: vll
|
||||
INTEGER :: kkbeta, l, iv, ir, i
|
||||
|
||||
WRITE(generated, '("From a Trail & Needs tabulated PP for CASINO")')
|
||||
WRITE(date_author,'("Author: unknown Generation date: as well")')
|
||||
comment = 'Info: automatically converted from CASINO Tabulated format'
|
||||
|
||||
rel = rel_
|
||||
|
||||
|
||||
rcloc = 0.0d0
|
||||
nwfs = nchi
|
||||
ALLOCATE( oc(nwfs), epseu(nwfs))
|
||||
ALLOCATE(lchi(nwfs), nns(nwfs) )
|
||||
ALLOCATE(rcut (nwfs), rcutus (nwfs))
|
||||
DO i=1, nwfs
|
||||
nns (i) = nns_(i)
|
||||
lchi(i) = lchi_(i)
|
||||
rcut(i) = 0.0d0
|
||||
rcutus(i)= 0.0d0
|
||||
oc (i) = oc_(i)
|
||||
epseu(i) = 0.0d0
|
||||
END DO
|
||||
DEALLOCATE (lchi_, oc_, nns_)
|
||||
|
||||
psd = psd_
|
||||
pseudotype = 'NC'
|
||||
nlcc = nlcc_
|
||||
zp = zp_
|
||||
etotps = 0.0d0
|
||||
ecutrho=0.0d0
|
||||
ecutwfc=0.0d0
|
||||
IF ( lmax_ == lloc) THEN
|
||||
lmax = lmax_-1
|
||||
ELSE
|
||||
lmax = lmax_
|
||||
END IF
|
||||
nbeta= lmax_
|
||||
mesh = mesh_
|
||||
ntwfc= nchi
|
||||
ALLOCATE( elsw(ntwfc), ocw(ntwfc), lchiw(ntwfc) )
|
||||
DO i=1, nchi
|
||||
lchiw(i) = lchi(i)
|
||||
ocw(i) = oc(i)
|
||||
elsw(i) = els(i)
|
||||
END DO
|
||||
CALL set_dft_from_name(dft_)
|
||||
iexch = get_iexch()
|
||||
icorr = get_icorr()
|
||||
igcx = get_igcx()
|
||||
igcc = get_igcc()
|
||||
|
||||
ALLOCATE(rab(mesh))
|
||||
ALLOCATE( r(mesh))
|
||||
rab = rab_
|
||||
r = r_
|
||||
|
||||
ALLOCATE (rho_atc(mesh))
|
||||
rho_atc = rho_atc_
|
||||
DEALLOCATE (rho_atc_)
|
||||
|
||||
ALLOCATE (vloc0(mesh))
|
||||
vloc0(:) = vnl(:,lloc)
|
||||
|
||||
IF (nbeta > 0) THEN
|
||||
|
||||
ALLOCATE(ikk2(nbeta), lll(nbeta))
|
||||
kkbeta=mesh
|
||||
DO ir = 1,mesh
|
||||
IF ( r(ir) > rmax ) THEN
|
||||
kkbeta=ir
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
|
||||
! make sure kkbeta is odd as required for simpson
|
||||
IF(MOD(kkbeta,2) == 0) kkbeta=kkbeta-1
|
||||
ikk2(:) = kkbeta
|
||||
ALLOCATE(aux(kkbeta))
|
||||
ALLOCATE(betar(mesh,nbeta))
|
||||
ALLOCATE(qfunc(mesh,nbeta,nbeta))
|
||||
ALLOCATE(dion(nbeta,nbeta))
|
||||
ALLOCATE(qqq (nbeta,nbeta))
|
||||
qfunc(:,:,:)=0.0d0
|
||||
dion(:,:) =0.d0
|
||||
qqq(:,:) =0.d0
|
||||
iv=0
|
||||
DO i=1,nchi
|
||||
l=lchi(i)
|
||||
IF (l.NE.lloc) THEN
|
||||
iv=iv+1
|
||||
lll(iv)=l
|
||||
DO ir=1,kkbeta
|
||||
betar(ir,iv)=chi_(ir,i)*vnl(ir,l)
|
||||
aux(ir) = chi_(ir,i)**2*vnl(ir,l)
|
||||
|
||||
END DO
|
||||
CALL simpson(kkbeta,aux,rab,vll)
|
||||
dion(iv,iv) = 1.0d0/vll
|
||||
END IF
|
||||
IF(iv >= nbeta) EXIT ! skip additional pseudo wfns
|
||||
ENDDO
|
||||
|
||||
|
||||
DEALLOCATE (vnl, aux)
|
||||
|
||||
!
|
||||
! redetermine ikk2
|
||||
!
|
||||
DO iv=1,nbeta
|
||||
ikk2(iv)=kkbeta
|
||||
DO ir = kkbeta,1,-1
|
||||
IF ( ABS(betar(ir,iv)) > 1.d-12 ) THEN
|
||||
ikk2(iv)=ir
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
END IF
|
||||
ALLOCATE (rho_at(mesh))
|
||||
rho_at = rho_at_
|
||||
DEALLOCATE (rho_at_)
|
||||
|
||||
ALLOCATE (chi(mesh,ntwfc))
|
||||
chi = chi_
|
||||
DEALLOCATE (chi_)
|
||||
|
||||
RETURN
|
||||
END SUBROUTINE convert_casino
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
any2upf.o : write_upf.o
|
||||
casino2upf.o : write_upf.o
|
||||
cpmd2upf.o : write_upf.o
|
||||
fhi2upf.o : ../Modules/constants.o
|
||||
fhi2upf.o : ../Modules/functionals.o
|
||||
|
|
|
|||
|
|
@ -417,10 +417,10 @@ end subroutine write_upf
|
|||
! The data used to convert iexch, icorr, igcx, igcc
|
||||
! into a user-readable string
|
||||
!
|
||||
integer, parameter :: nxc = 1, ncc = 9, ngcx = 4, ngcc = 5
|
||||
integer, parameter :: nxc = 6, ncc = 9, ngcx = 4, ngcc = 5
|
||||
character (len=20) :: exc, corr, gradx, gradc
|
||||
dimension exc (0:nxc), corr (0:ncc), gradx (0:ngcx), gradc (0:ngcc)
|
||||
data exc / 'NOX ', 'SLA ' /
|
||||
data exc / 'NOX ', 'SLA ', 'SL1 ', 'RXC ', 'OEP ', 'HF ', 'PB0X' /
|
||||
data corr / 'NOC ', 'PZ ', 'VWN ', 'LYP ', 'PW ', 'WIG ', 'HL ',&
|
||||
'OBZ ', 'OBW ', 'GL ' /
|
||||
data gradx / 'NOGX', 'B88 ', 'GGX ', 'PBE ', 'TPSS' /
|
||||
|
|
|
|||
Loading…
Reference in New Issue