Hello
no no new news yet as far as I know.
I made this modified version which works when compiled in the current
development version, if it is necessary I will commit this one to the
repository.
I am attaching the modified version, seems to work with norm conserving
but not with USPP. I don't even know if this implementation has ever
worked with USPP anyway.
Just put it in the upftools in place of the older virtual.f90 and make
virtual.x.
Let me know for any issue
regards - Pietro
On 10/05/2018 19:43, Robert Andrawis wrote:
HI
I have problem using virtual.x some problems with the reading from
UPF v2 and other from interpolation process fail if the
pseudopotential mesh are different.
any updates for this tool.
I think before in the thread
Updated virtual.x to virtual_v2.x
<https://www.mail-archive.com/search?l=users@lists.quantum-espresso.org&q=subject:%22%5C%5BQE%5C-users%5C%5D+Updated+virtual.x+to+virtual_v2.x%22&o=newest>
A new version is developed any body can share with me that version.
thx
Robert
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!---------------------------------------------------------------------
!
! Copyright (C) 2001-2002 PWSCF group
! 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 .
!
! Generate a pseudopotential in the Virtual Crystal Approximation:
!
! V^{(vca)} = V_{loc)^{(vca)} + V_{nl}^{(vca)}
! where
! V_{loc)^{(vca)} = x V_{loc}^{(1)} + (1-x) V_{loc}^{(2)}
! and
! V_{nl)^{(vca)} = \sum_{ij} |\beta^{(1)}_i> x D^{(1)}_{ij} <\beta^{(1)}_j|
! + \sum_{ij} |\beta^{(2)}_i>(1-x)D^{(2)}_{ij} <\beta^{{2)}_j|
! where
! V_{loc}^{(n)}(r) is the local part of pseudopot n
! \beta^{{n)}_i(r) are the projectors for pseudopot n
! D^{(n))_{ij} are the (bare) components of matrix D for pseudopot n
!
!
PROGRAM virtual
!---------------------------------------------------------------------
!
! Read pseudopotentials in the Unified Pseudopotential Format (UPF)
!
USE pseudo_types, ONLY: pseudo_upf, nullify_pseudo_upf
USE upf_module, ONLY: read_upf
USE write_upf_module, ONLY: write_upf
IMPLICIT NONE
TYPE (pseudo_upf) :: upf_in(2), upf_out
INTEGER :: is, ios, iunps = 4
real (8) :: x
CHARACTER (len=256) :: filein(2), fileout
INTERFACE
SUBROUTINE compute_virtual(x, upf_in1, upf_in2, upf_out, filein)
import pseudo_upf
implicit none
real(8),intent(in) :: x
type(pseudo_upf),intent(in) :: upf_in1, upf_in2
type(pseudo_upf),intent(out) :: upf_out
character(len=*),intent(in) :: filein(2)
END SUBROUTINE
END INTERFACE
CALL nullify_pseudo_upf(upf_in(1))
CALL nullify_pseudo_upf(upf_in(2))
CALL nullify_pseudo_upf(upf_out)
PRINT '(" ")'
PRINT '(" Generate the UPF pseudopotential for a virtual atom ")'
PRINT '(" combining two pseudopootentials in UPF format ")'
PRINT '(" ")'
!
DO is=1,2
WRITE(*,'(" Input PP file # ",i2," in UPF format > ")', advance="NO") is
READ (5, '(a)', end = 20, err = 20) filein(is)
!OPEN(unit=iunps,file=filein(is),status='old',form='formatted',iostat=ios)
CALL read_upf( upf_in(is), IERR = ios, FILENAME = TRIM(filein(is)))
IF (ios > 0) STOP
WRITE (*,*) " IOS= ", ios, is, TRIM(filein(is))
PRINT '(" ")'
ENDDO
PRINT '(" New Pseudo = x ",a," + (1-x) ",a)', (trim(filein(is)), is=1,2)
10 CONTINUE
WRITE(*,'(" mixing parameter x [0<x<1] = ")', advance="NO")
READ (5,*) x
IF (x<0.d0 .or. x>1) GOTO 10
CALL compute_virtual(x,upf_in(1), upf_in(2), upf_out, filein)
fileout='NewPseudo.UPF'
PRINT '("Output PP file in UPF format : ",a)', fileout
CALL write_upf ( TRIM(fileout), upf_out, SCHEMA='v2')
20 STOP
END PROGRAM virtual
!
!---------------------------------------------------------------------
SUBROUTINE compute_virtual(x_,upf_in1, upf_in2, upf_out,filein)
USE kinds, ONLY: DP
USE pseudo_types, ONLY: pseudo_upf , nullify_pseudo_upf
USE splinelib
USE funct, ONLY : set_dft_from_name, get_iexch, get_icorr, get_igcx, get_igcc
IMPLICIT NONE
REAL(DP),INTENT(IN) :: x_
TYPE(pseudo_upf),INTENT(IN) :: upf_in1, upf_in2
CHARACTER (len=256),INTENT(IN) :: filein(2)
TYPE(pseudo_upf),INTENT(OUT):: upf_out
!
TYPE (pseudo_upf) :: upf_in(2)
INTEGER :: i, j, ib, il, ijv
CHARACTER (len=5) :: xlabel
real (DP) :: x, capel, temp_iexch, temp_icorr, temp_igcc, temp_igcx
real (DP), ALLOCATABLE :: aux1(:,:), aux2(:,:)
LOGICAL :: interpolate
interpolate = .false.
call nullify_pseudo_upf(upf_out)
x = x_
!
IF (upf_in1%mesh /= upf_in2%mesh ) THEN
WRITE (*,*) " pseudopotentials have different mesh "
WRITE (*,*) upf_in1%mesh , upf_in2%mesh
WRITE (*,*) upf_in1%r(1), upf_in2%r(1)
WRITE (*,*) upf_in1%r(upf_in(1)%mesh),upf_in2%r(upf_in(2)%mesh)
interpolate = .true.
ENDIF
IF ( interpolate .AND. upf_in1%mesh .GT. upf_in2%mesh) THEN
upf_in(1) = upf_in1
upf_in(2) = upf_in2
ELSE IF (interpolate) THEN
upf_in(1) = upf_in2
upf_in(2) = upf_in1
x = 1 -x
ELSE
upf_in(1) = upf_in1
upf_in(2) = upf_in2
END IF
!pp_info
upf_out%nv = upf_in(1)%nv
upf_out%rel = "Scalar"
upf_out%rcloc = 0.d0
!
!pp_header
upf_out%generated = 'Generated using virtual.x code '
upf_out%author= 'Author unknown. '//&
'Refer to original pseudopotential files'
upf_out%date = 'Date unknown '//&
'Refer to original pseudopotential files'
WRITE( xlabel, '(f5.3)' ) x_
upf_out%comment = trim(filein(1)) // &
"+ " // trim(filein(2)) //". x parm =" // trim(xlabel)
upf_out%psd = "Xx"
upf_out%typ = "NC"
IF (upf_in(1)%tvanp .OR. upf_in(2)%tvanp ) THEN
upf_out%typ = "US"
upf_out%tvanp = .TRUE.
END IF
IF (upf_in(1)%typ == "PAW" .or. upf_in(2)%typ == "PAW") THEN
PRINT '("PAW mixing not implemented")'
STOP
ENDIF
CALL set_dft_from_name(upf_in(1)%dft)
upf_out%dft = upf_in(1)%dft
temp_iexch = get_iexch()
temp_icorr = get_icorr()
temp_igcx = get_igcx()
temp_igcc = get_igcc()
CALL set_dft_from_name(upf_in(2)%dft)
IF (get_iexch()/=temp_iexch .or. get_icorr()/=temp_icorr .or. &
get_igcx()/=temp_igcx .or. get_igcc()/=temp_igcc) &
CALL errore ('virtual','conflicting DFT functionals',1)
upf_out%lmax = max(upf_in(1)%lmax, upf_in(2)%lmax)
upf_out%mesh = upf_in(1)%mesh
upf_out%nbeta = upf_in(1)%nbeta + upf_in(2)%nbeta
upf_out%nwfc = upf_in(1)%nwfc
upf_out%nlcc = upf_in(1)%nlcc .or. upf_in(2)%nlcc
upf_out%ecutrho = max(upf_in(1)%ecutrho, upf_in(2)%ecutrho)
upf_out%ecutwfc = max(upf_in(1)%ecutwfc, upf_in(2)%ecutwfc)
upf_out%etotps = x*upf_in(1)%etotps + (1.d0 -x )*upf_in(2)%etotps
ALLOCATE( upf_out%oc(upf_out%nwfc), upf_out%els(upf_out%nwfc), upf_out%lchi(upf_out%nwfc) )
upf_out%oc(1:upf_out%nwfc) = upf_in(1)%oc(1:upf_out%nwfc)
upf_out%els(1:upf_out%nwfc) = upf_in(1)%els(1:upf_out%nwfc)
upf_out%lchi(1:upf_out%nwfc) = upf_in(1)%lchi(1:upf_out%nwfc)
ALLOCATE(upf_out%nchi(upf_out%nwfc))
upf_out%nchi(1:upf_out%nwfc) = upf_in(1)%nchi(1:upf_out%nwfc)
ALLOCATE(upf_out%rcut_chi(upf_out%nwfc), upf_out%rcutus_chi(upf_out%nwfc), upf_out%epseu(upf_out%nwfc))
upf_out%rcut_chi = upf_in(1)%rcut_chi
upf_out%rcutus_chi =upf_in(1)%rcutus_chi
upf_out%epseu = upf_in(1)%epseu
upf_out%zp = x * upf_in(1)%zp + (1.d0-x) * upf_in(2)%zp
upf_out%lloc = upf_in(1)%lloc
upf_out%has_so = .FALSE.
upf_out%has_gipaw = .FALSE.
!
!pp_mesh
capel = 0.d0
DO i=1,upf_out%mesh
capel = capel + abs(upf_in(1)%r(i)-upf_in(2)%r(i)) + abs(upf_in(1)%rab(i)-upf_in(2)%rab(i))
ENDDO
IF (capel>1.d-6) THEN
WRITE (*,*) " pseudopotentials have different mesh "
interpolate = .true.
ENDIF
WRITE (*,*) "INTERPOLATE =", interpolate
!if (interpolate) call errore ("virtual", &
! "grid interpolation is not working yet",1)
IF (interpolate) ALLOCATE ( aux1(1,upf_in(1)%mesh), aux2(1,upf_in(2)%mesh) )
ALLOCATE( upf_out%r(upf_out%mesh), upf_out%rab(upf_out%mesh) )
upf_out%r(1:upf_out%mesh) = upf_in(1)%r(1:upf_out%mesh)
upf_out%rab(1:upf_out%mesh) = upf_in(1)%rab(1:upf_out%mesh)
!
!pp_nlcc
ALLOCATE( upf_out%rho_atc(upf_out%mesh) )
IF (interpolate) THEN
WRITE (*,*) "interpolate rho_atc"
aux2(1,1:upf_in(2)%mesh ) = upf_in(2)%rho_atc(1:upf_in(2)%mesh )
CALL dosplineint( upf_in(2)%r(1:upf_in(2)%mesh ), aux2, upf_out%r(1:upf_out%mesh), aux1 )
!rho_atc(1:upf_mesh,2) = aux1(1,1:upf_mesh):
WRITE (*,*) " done"
upf_out%rho_atc (1:upf_out%mesh) = x * upf_in(1)%rho_atc(1:upf_out%mesh) + &
(1.d0-x) * aux1(1,1:upf_out%mesh)
ELSE
upf_out%rho_atc(1:upf_out%mesh) = x * upf_in(1)%rho_atc(1:upf_out%mesh) + &
(1.d0-x) * upf_in(2)%rho_atc(1:upf_out%mesh)
END IF
!
!pp_local
ALLOCATE( upf_out%vloc(upf_out%mesh) )
IF (interpolate) THEN
WRITE (*,*) " interpolate vloc0"
aux2(1,1:upf_in(2)%mesh) = upf_in(2)%vloc(1:upf_in(2)%mesh )
CALL dosplineint( upf_in(2)%r(1:upf_in(2)%mesh ), aux2, upf_out%r(1:upf_out%mesh), aux1 )
! PD. vloc0(1:upf_mesh,2) = aux1(1,1:upf_mesh)
! Jivtesh - if the mesh of the first atom extends to a larger radius
! than the mesh of the second atom, then, for those radii that are
! greater than the maximum radius of the second atom, the local potential
! of the second atom is calculated using the expression
! v_local = (-2)*Z/r instead of using the extrapolated value.
! This is because, typically extrapolation leads to positive potentials.
! This is implemented in lines 240-242
DO i=1,upf_in(1)%mesh
IF(upf_in(1)%r(i)>upf_in(2)%r(upf_in(2)%mesh)) aux1(1,i) = -(2.0*upf_in(2)%zp)/upf_in(1)%r(i)
ENDDO
upf_out%vloc(1:upf_out%mesh) = x * upf_in(1)%vloc(1:upf_out%mesh) + &
(1.d0 - x) * aux1(1,1:upf_out%mesh)
ELSE
upf_out%vloc(1:upf_out%mesh) = x * upf_in(1)%vloc(1:upf_out%mesh) + &
(1.d0-x) * upf_in(2)%vloc(1:upf_out%mesh)
END IF
!
!pp_nonlocal
!pp_beta
ALLOCATE( upf_out%beta(upf_out%mesh,upf_out%nbeta), &
upf_out%lll(upf_out%nbeta), upf_out%kbeta(upf_out%nbeta) , upf_out%els_beta(upf_out%nbeta),&
upf_out%rcut(upf_out%nbeta), upf_out%rcutus(upf_out%nbeta))
ib = 0
DO i=1,upf_in(1)%nbeta
ib = ib + 1
upf_out%beta(1:upf_out%mesh,ib) = upf_in(1)%beta(1:upf_out%mesh,i)
upf_out%lll(ib) = upf_in(1)%lll(i)
upf_out%kbeta(ib) = upf_in(1)%kbeta(i)
upf_out%els_beta(ib) = upf_in(1)%els_beta(i)
upf_out%rcut(ib) = upf_in(1)%rcut(i)
upf_out%rcutus(ib) = upf_in(1)%rcutus(i)
ENDDO
DO i=1,upf_in(2)%nbeta
ib = ib + 1
IF (interpolate) THEN
WRITE (*,*) " interpolate betar"
aux2(1,1:upf_in(2)%mesh ) = upf_in(2)%beta(1:upf_in(2)%mesh,i)
CALL dosplineint( upf_in(2)%r(1:upf_in(2)%mesh), aux2, upf_out%r(1:upf_out%mesh), aux1 )
! betar(1:upf_mesh,i,2) = aux1(1,1:upf_mesh)
upf_out%beta(1:upf_out%mesh,ib) = aux1(1,1:upf_out%mesh)
ELSE
upf_out%beta(1:upf_out%mesh,ib) = upf_in(2)%beta(1:upf_out%mesh,i)
ENDIF
upf_out%lll(ib) = upf_in(2)%lll(i)
! SdG - when the meshes of the two pseudo are different the ikk2 limits
! for the beta functions of the second one must be set properly
! This is done in lines 273-277
IF (interpolate) THEN
j = 1
DO WHILE ( upf_out%r(j) < upf_in(2)%r( upf_in(2)%kbeta(i)) )
j = j + 1
ENDDO
upf_out%kbeta(ib) = j
ELSE
upf_out%kbeta(ib) = upf_in(2)%kbeta(i)
ENDIF
upf_out%els_beta(ib) = upf_in(2)%els_beta(i)
upf_out%rcut(ib) = upf_in(2)%rcut(i)
upf_out%rcutus(ib) = upf_in(2)%rcut(i)
ENDDO
!
!pp_dij
ALLOCATE( upf_out%dion(upf_out%nbeta, upf_out%nbeta) )
upf_out%dion(:,:) = 0.d0
IF (ASSOCIATED(upf_in(1)%dion)) THEN
DO i=1,upf_in(1)%nbeta
DO j=1,upf_in(1)%nbeta
upf_out%dion(i,j) = x * upf_in(1)%dion(i,j)
ENDDO
ENDDO
END IF
IF (ASSOCIATED(upf_in(2)%dion)) THEN
DO i=1,upf_in(2)%nbeta
DO j=1,upf_in(2)%nbeta
upf_out%dion(upf_in(1)%nbeta+i,upf_in(1)%nbeta+j) = (1.d0-x) * upf_in(2)%dion(i,j)
ENDDO
ENDDO
END IF
!
!pp_qij
IF ( upf_out%typ == "US") THEN
IF (upf_in(1)%nqf/=upf_in(2)%nqf ) &
CALL errore ("Virtual","different nqf are not implemented (yet)", 1)
IF (upf_in(1)%nqlc/=upf_in(2)%nqlc ) &
CALL errore ("Virtual","different nqlc are not implemented (yet)", 1)
upf_out%nqf = max(upf_in(1)%nqf,upf_in(2)%nqf)
upf_out%nqlc = upf_in(1)%nqlc
IF ( upf_in(1)%q_with_l .NEQV. upf_in(2)%q_with_l) &
CALL errore ( "Virtual", "Q_ij in the two files are not compatible for mixing",1)
upf_out%q_with_l = upf_in(1)%q_with_l
ALLOCATE( upf_out%rinner(upf_out%nqlc), upf_out%qqq(upf_out%nbeta,upf_out%nbeta))
IF (upf_out%q_with_l) THEN
ALLOCATE (upf_out%qfuncl(upf_out%mesh,upf_out%nbeta*(upf_out%nbeta+1)/2,0:2*upf_out%lmax), &
upf_out%qfunc(1,1))
ELSE
ALLOCATE (upf_out%qfunc(upf_out%mesh,upf_out%nbeta*(upf_out%nbeta+1)/2),&
upf_out%qfuncl(1,1,1))
END IF
DO i=1,upf_out%nqlc
IF(upf_in(1)%rinner(i)/=upf_in(2)%rinner(i)) &
CALL errore("Virtual","different rinner are not implemented (yet)",i)
ENDDO
upf_out%rinner(1:upf_out%nqlc) = upf_in(1)%rinner(1:upf_out%nqlc)
upf_out%qqq(:,:) = 0.d0
upf_out%qfunc(:,:) = 0.d0
upf_out%qfuncl(:,:,:) = 0.d0
DO i=1, upf_in(1)%nbeta
DO j= 1,upf_in(1)%nbeta
print *, upf_in(1)%nbeta, size(upf_in(1)%qfunc,2)
upf_out%qqq(i,j) = x * upf_in(1)%qqq(i, j)
IF ( j .GE. i ) THEN
IF ( .NOT. upf_out%q_with_l) THEN
upf_out%qfunc(1:upf_out%mesh, j*(j-1)/2+i ) = &
x * upf_in(1)%qfunc(1:upf_out%mesh, j*(j-1)/2+i)
ELSE
DO il = 0, 2*upf_in(1)%lmax
upf_out%qfuncl(1:upf_out%mesh,j*(j-1)/2+i,il) = &
x * upf_in(1)%qfuncl(1:upf_out%mesh, j*(j-1)/2+i,il)
END DO
END IF
END IF
ENDDO
ENDDO
DO i=1,upf_in(2)%nbeta
DO j=1,upf_in(2)%nbeta
ijv = (upf_in(1)%nbeta+j)*(upf_in(1)%nbeta+j-1)/2 + i + upf_in(1)%nbeta
upf_out%qqq(upf_in(1)%nbeta +i, upf_in(1)%nbeta +j) = (1.d0-x) * upf_in(2)%qqq(i, j)
IF (interpolate .AND. (j .GE. i) ) THEN
WRITE (*,*) " interpolate qfunc"
IF (.NOT. upf_out%q_with_l) THEN
aux2(1,1:upf_in(2)%mesh ) = upf_in(2)%qfunc(1:upf_in(2)%mesh,j*(j-1)/2+i )
CALL dosplineint( upf_in(2)%r(1:upf_in(2)%mesh), aux2, upf_out%r(1:upf_out%mesh), aux1 )
!qfunc(1:upf_mesh,i,j,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
upf_out%qfunc(1:upf_out%mesh, ijv) = (1.d0-x)*aux1(1,1:upf_out%mesh)
ELSE
DO il = 0,2*upf_in(2)%lmax
PRINT '("Interpolate qfuncl for l = ",I5)',il
aux2(1,1:upf_in(2)%mesh ) = upf_in(2)%qfuncl(1:upf_in(2)%mesh,j*(j-1)/2+i,il)
CALL dosplineint( upf_in(2)%r(1:upf_in(2)%mesh), aux2, upf_out%r(1:upf_out%mesh), aux1 )
PRINT '("Done")'
upf_out%qfuncl(1:upf_out%mesh, ijv,il) = (1.d0-x)*aux1(1,1:upf_out%mesh)
END DO
END IF
ELSE IF (j .GE. i ) THEN
IF (.NOT. upf_out%q_with_l ) THEN
upf_out%qfunc(1:upf_out%mesh, ijv) = (1.d0-x) * upf_in(2)%qfunc(1:upf_out%mesh,ijv)
ELSE
DO il = 0, 2*upf_in(2)%lmax
upf_out%qfuncl(1:upf_out%mesh, ijv,il) = (1.d0-x) * upf_in(2)%qfuncl(1:upf_out%mesh, ijv, il)
END DO
END IF
END IF
ENDDO
ENDDO
!
!pp_qfcoef
ALLOCATE( upf_out%qfcoef(upf_out%nqf,upf_out%nqlc,upf_out%nbeta,upf_out%nbeta) )
upf_out%qfcoef(:,:,:,:) = 0.d0
DO i=1, upf_in(1)%nbeta
DO j=1, upf_in(1)%nbeta
upf_out%qfcoef(1:upf_out%nqf,1:upf_out%nqlc,i,j) = &
x * upf_in(1)%qfcoef(1:upf_out%nqf,1:upf_out%nqlc,i,j)
ENDDO
ENDDO
DO i=1, upf_in(2)%nbeta
DO j=1, upf_in(2)%nbeta
upf_out%qfcoef(1:upf_out%nqf,1:upf_out%nqlc,upf_in(1)%nbeta+i, upf_in(1)%nbeta +j ) = &
(1.d0-x) * upf_in(2)%qfcoef(1:upf_out%nqf,1:upf_out%nqlc,i,j )
ENDDO
ENDDO
!
END IF
!pp_pswfc
ALLOCATE (upf_out%chi(upf_out%mesh,upf_out%nwfc) )
IF (upf_in(1)%nwfc == upf_in(2)%nwfc ) THEN
DO i=1, upf_in(2)%nwfc
IF (interpolate) THEN
WRITE (*,*) " interpolate chi"
aux2(1,1:upf_in(2)%mesh ) = upf_in(2)%chi(1:upf_in(2)%mesh , i)
CALL dosplineint( upf_in(2)%r(1:upf_in(2)%mesh ), aux2, upf_out%r(1:upf_out%mesh), aux1 )
!chi(1:upf_mesh,i,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
upf_out%chi(1:upf_out%mesh,i) = x * upf_in(1)%chi(1:upf_out%mesh,i) + &
(1.d0 -x ) * aux1(1,1:upf_out%mesh)
ELSE
! Jivtesh - The wavefunctions are calcuated to be the average of the
! wavefunctions of the two atoms - lines 330-331
upf_out%chi(1:upf_out%mesh,i) = x * upf_in(1)%chi(1:upf_out%mesh,i) + &
(1.d0-x) * upf_in(2)%chi(1:upf_out%mesh,i)
ENDIF
ENDDO
ELSE
WRITE (*,*) "Number of wavefunctions not the same for the two pseudopotentials"
!upf_out%chi=upf_in(1)%chi
upf_out%nwfc=0
ENDIF
!upf_chi(1:upf_mesh,1:upf_ntwfc) = chi(1:upf_mesh,1:upf_ntwfc,1)
!
!pp_rhoatm
ALLOCATE (upf_out%rho_at(upf_out%mesh) )
IF (interpolate) THEN
WRITE (*,*) " interpolate rho_at"
aux2(1,1:upf_in(2)%mesh ) = upf_in(2)%rho_at(1:upf_in(2)%mesh )
CALL dosplineint( upf_in(2)%r(1:upf_in(2)%mesh), aux2, upf_out%r(1:upf_out%mesh), aux1 )
!rho_at(1:upf_mesh,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
upf_out%rho_at(1:upf_out%mesh) = x * upf_in(1)%rho_at(1:upf_out%mesh) + &
(1.d0 - x) * aux1(1,1:upf_out%mesh)
ELSE
upf_out%rho_at(1:upf_out%mesh) = x * upf_in(1)%rho_at(1:upf_out%mesh) + &
(1.d0-x) * upf_in(2)%rho_at(1:upf_out%mesh)
END IF
END SUBROUTINE compute_virtual
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