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WIP: Poor-man's all-electron charge reconstruction for Bader analysis

This commit is contained in:
Paolo Giannozzi 2021-07-16 22:08:28 +02:00
parent 8dd7371453
commit 61153f92a1
5 changed files with 529 additions and 2 deletions
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1
PP/CMakeLists.txt
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@ -1,4 +1,5 @@
set(src_pp
src/adduscore.f90
src/addusdens1d.f90
src/add_shift_cc.f90
src/add_shift_lc.f90

1
PP/src/Makefile
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@ -8,6 +8,7 @@ MODFLAGS= $(BASEMOD_FLAGS) \
$(MOD_FLAG)../../dft-d3/
PPOBJS = \
adduscore.o \
addusdens1d.o \
add_shift_cc.o \
add_shift_lc.o \

515
PP/src/adduscore.f90 Normal file
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@ -0,0 +1,515 @@
MODULE adduscore
USE kinds, ONLY : DP
! change for US
! USE paw_variables, ONLY : paw_info
IMPLICIT NONE
PUBLIC :: US_make_ae_charge
PRIVATE
CONTAINS
! This is paw_postproc.f90 modified by Giovanni La Penna
! (HPC-Europa, Cork (IE), 28/01/2019).
! Reconstruct the all-electron (withcore=.true.) density
! using the effective Slater approximation for atomic cores.
! It assumes a core electron density associated to the isolated atom
! (frozen core) and described with effective Slater orbitals.
! Effective STO (Slater type orbital) data:
! see Eq. 9-92 of Eyring-Walter-Kimball, Quantum chemistry (1944)
! https://archive.org/details/quantumchemistry033517mbp
! (Zener, Phys.Rev., 36,51(1930);Slater Phys.Rev.36,57(1930) */
!
! In practice: this creates on-the-fly what is passed as
! upf(i%t)%paw%ae_rho_atc(ir) / nspin * (2._DP * sqrtpi)
! in the original paw_postproc.f90
! for atoms, with the information in the UPF file.
SUBROUTINE US_make_ae_charge(rho,withcore)
USE constants, ONLY : sqrtpi
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE lsda_mod, ONLY : nspin
USE uspp, ONLY : okvan
USE uspp_param, ONLY : nh, nhm, upf
USE scf, ONLY : scf_type
USE fft_base, ONLY : dfftp
USE mp_global, ONLY : me_pool
USE splinelib, ONLY : spline, splint
USE cell_base, ONLY : at, bg, alat, omega
USE io_global, ONLY : stdout, ionode
USE constants, ONLY : fpi
TYPE(scf_type), INTENT(inout) :: rho
LOGICAL, INTENT(IN) :: withcore
INTEGER, PARAMETER :: maxR=1000 !points in the mesh of each atomic core
INTEGER :: ipol ! counter on x,y,z
INTEGER :: ir ! counter on grid point
INTEGER :: ir0,ir1,ir2,irt ! counters on atomic core mesh
INTEGER :: is ! counter on spin component
INTEGER :: j,k,l, idx
INTEGER :: i,ia
REAL(DP) :: posi0(3),posi1(3),posi2(3),posi3(3),posi4(3),&
posi5(3),posi6(3),posi7(3)
REAL(DP) :: inv_nr1, inv_nr2, inv_nr3, &
distsqmin,dist(8),distsq(8)
REAL(DP), ALLOCATABLE :: rho_atc(:,:,:)
REAL(DP), ALLOCATABLE :: Hist(:)
REAL(DP) :: rcsq,dr,sum1,sum2,dvol,x2,y2,z2,xc,yc,zc,&
dxc,dyc,dzc,rc(3),distc,distsqc,inv_Nc,alatc,&
volc,xspin
INTEGER :: imin,Nc,ic,jc,kc
! Some initialization
!
inv_nr1 = 1.D0 / dble( dfftp%nr1 )
inv_nr2 = 1.D0 / dble( dfftp%nr2 )
inv_nr3 = 1.D0 / dble( dfftp%nr3 )
Nc=16
inv_Nc=1.d0/REAL(Nc)
dxc=inv_Nc*inv_nr1
dyc=inv_Nc*inv_nr2
dzc=inv_Nc*inv_nr3
volc=inv_Nc*inv_Nc*inv_Nc
alatc=alat*inv_Nc
xspin=1.d0/REAL(nspin)
dvol = omega*inv_nr1*inv_nr2*inv_nr3
!
! I cannot parallelize on atoms, because it is already parallelized
! on charge slabs
!
ifUS: IF (okvan) THEN
!
! sets all cores up (effective STOs, Z<=Z(Rn)).
! All atoms are assumed described with US pseudopotentials.
! Compute rho of core contribution over
! a mesh in radius (maxR points).
! This prepares the data that are, for PAW, in:
! upf(i%t)%paw%ae_rho_atc(ir) / nspin * (2._DP * sqrtpi)
!
ALLOCATE(Hist(maxR))
ALLOCATE(rho_atc(maxR,nspin,ntyp))
rho_atc(:,:,:)=0.d0
CALL init_cores(ntyp,nspin,rho_atc,rcsq,dr,maxR)
!
atoms: DO ia = 1, nat
sum2=0.d0
i=ityp(ia) ! type of atom ia
!
ir2=0
irt=0
rsp_point : DO ir = 1, dfftp%nr1x * dfftp%my_nr2p * dfftp%my_nr3p
!
! three dimensional indices (i,j,k)
idx = ir - 1
k = idx / (dfftp%nr1x*dfftp%my_nr2p)
idx = idx - (dfftp%nr1x*dfftp%my_nr2p) * k
k = k + dfftp%my_i0r3p
j = idx / dfftp%nr1x
idx = idx - dfftp%nr1x*j
j = j + dfftp%my_i0r2p
l = idx
!
! ... do not include points outside the physical range!
IF ( l >= dfftp%nr1 .or. j >= dfftp%nr2 .or. k >= dfftp%nr3 ) CYCLE rsp_point
!
! using the 8 vertices to find when the grid element
! is out of atomic core
DO ipol = 1, 3
posi0(ipol) = dble( l )*inv_nr1*at(ipol,1) + &
dble( j )*inv_nr2*at(ipol,2) + &
dble( k )*inv_nr3*at(ipol,3)
posi1(ipol) = dble( l+1 )*inv_nr1*at(ipol,1) + &
dble( j )*inv_nr2*at(ipol,2) + &
dble( k )*inv_nr3*at(ipol,3)
posi2(ipol) = dble( l+1 )*inv_nr1*at(ipol,1) + &
dble( j+1 )*inv_nr2*at(ipol,2) + &
dble( k )*inv_nr3*at(ipol,3)
posi3(ipol) = dble( l )*inv_nr1*at(ipol,1) + &
dble( j+1 )*inv_nr2*at(ipol,2) + &
dble( k )*inv_nr3*at(ipol,3)
posi4(ipol) = dble( l )*inv_nr1*at(ipol,1) + &
dble( j )*inv_nr2*at(ipol,2) + &
dble( k+1 )*inv_nr3*at(ipol,3)
posi5(ipol) = dble( l+1 )*inv_nr1*at(ipol,1) + &
dble( j )*inv_nr2*at(ipol,2) + &
dble( k+1 )*inv_nr3*at(ipol,3)
posi6(ipol) = dble( l+1 )*inv_nr1*at(ipol,1) + &
dble( j+1 )*inv_nr2*at(ipol,2) + &
dble( k+1 )*inv_nr3*at(ipol,3)
posi7(ipol) = dble( l )*inv_nr1*at(ipol,1) + &
dble( j+1 )*inv_nr2*at(ipol,2) + &
dble( k+1 )*inv_nr3*at(ipol,3)
ENDDO
!
! find the distance of real-space grid's point ir w.r.t
! closer periodic image of atom ia
!
! write(stdout,'(a,f,f,f)') "posi0= ",posi0(1),posi0(2),posi0(3)
posi0(:) = posi0(:) - tau(:,ia)
CALL cryst_to_cart( 1, posi0, bg, -1 )
! (x2,y2,z2) = r-tau in crystal coordinates
x2=posi0(1)
y2=posi0(2)
z2=posi0(3)
posi0(:) = posi0(:) - anint( posi0(:) )
CALL cryst_to_cart( 1, posi0, at, 1 )
posi1(:) = posi1(:) - tau(:,ia)
CALL cryst_to_cart( 1, posi1, bg, -1 )
posi1(:) = posi1(:) - anint( posi1(:) )
CALL cryst_to_cart( 1, posi1, at, 1 )
posi2(:) = posi2(:) - tau(:,ia)
CALL cryst_to_cart( 1, posi2, bg, -1 )
posi2(:) = posi2(:) - anint( posi2(:) )
CALL cryst_to_cart( 1, posi2, at, 1 )
posi3(:) = posi3(:) - tau(:,ia)
CALL cryst_to_cart( 1, posi3, bg, -1 )
posi3(:) = posi3(:) - anint( posi3(:) )
CALL cryst_to_cart( 1, posi3, at, 1 )
posi4(:) = posi4(:) - tau(:,ia)
CALL cryst_to_cart( 1, posi4, bg, -1 )
posi4(:) = posi4(:) - anint( posi4(:) )
CALL cryst_to_cart( 1, posi4, at, 1 )
posi5(:) = posi5(:) - tau(:,ia)
CALL cryst_to_cart( 1, posi5, bg, -1 )
posi5(:) = posi5(:) - anint( posi5(:) )
CALL cryst_to_cart( 1, posi5, at, 1 )
posi6(:) = posi6(:) - tau(:,ia)
CALL cryst_to_cart( 1, posi6, bg, -1 )
posi6(:) = posi6(:) - anint( posi6(:) )
CALL cryst_to_cart( 1, posi6, at, 1 )
posi7(:) = posi7(:) - tau(:,ia)
CALL cryst_to_cart( 1, posi7, bg, -1 )
posi7(:) = posi7(:) - anint( posi7(:) )
CALL cryst_to_cart( 1, posi7, at, 1 )
!
posi0(:) = posi0(:) * alat
posi1(:) = posi1(:) * alat
posi2(:) = posi2(:) * alat
posi3(:) = posi3(:) * alat
posi4(:) = posi4(:) * alat
posi5(:) = posi5(:) * alat
posi6(:) = posi6(:) * alat
posi7(:) = posi7(:) * alat
distsq(1) = posi0(1)**2 + posi0(2)**2 + posi0(3)**2
distsq(2) = posi1(1)**2 + posi1(2)**2 + posi1(3)**2
distsq(3) = posi2(1)**2 + posi2(2)**2 + posi2(3)**2
distsq(4) = posi3(1)**2 + posi3(2)**2 + posi3(3)**2
distsq(5) = posi4(1)**2 + posi4(2)**2 + posi4(3)**2
distsq(6) = posi5(1)**2 + posi5(2)**2 + posi5(3)**2
distsq(7) = posi6(1)**2 + posi6(2)**2 + posi6(3)**2
distsq(8) = posi7(1)**2 + posi7(2)**2 + posi7(3)**2
distsqmin=MINVAL(distsq)
! imin=MINLOC(distsq,1)
! don't consider grid points too far from the atom:
IF ( distsqmin > rcsq ) CYCLE rsp_point
! LEGO-like integral within each grid point
sum1=0.d0
xc=x2
DO ic=1,Nc
yc=y2
DO jc=1,Nc
zc=z2
DO kc=1,Nc
rc(1)=xc; rc(2)=yc; rc(3)=zc
rc(:) = rc(:) - anint( rc(:) )
CALL cryst_to_cart( 1, rc, at, 1 )
rc(:) = rc(:) * alat
distsqc = rc(1)**2 + rc(2)**2 + rc(3)**2
if(distsqc.le.rcsq) THEN
distc=sqrt(distsqc)
ir1 = int(distc/dr)+1
!!! ir1 = int((distc+dr/2.0_dp)/dr)+1
if ( ir1 <= maxR ) then
!!! distc = (distc-(ir1-1)*dr)/dr
!!! sum1 = sum1 + (1.0_dp-distc)*rho_atc(ir1,1,i) &
!!! + distc*rho_atc(ir1+1,1,i)
sum1 = sum1 + rho_atc(ir1,1,i)
irt=irt+1
! WRITE(stdout,'(3f,f,e)') rc,distc
!!! ELSE IF ( ir1 == maxR ) THEN
!!! sum1 = sum1 + rho_atc(ir1,1,i)
!!! irt=irt+1
END if
ENDIF
zc=zc+dzc
ENDDO
yc=yc+dyc
ENDDO
xc=xc+dxc
ENDDO
sum1=sum1*volc
!WRITE(stdout,'(a,i,f,e)') "rho_atc: ",ia,sum1
ir2 = ir2+1
sum2=sum2+sum1
!
! generate the atomic charge on point posi(:), which means
! sum over effective STOs for each atom.
! Interpolate the radial function at distance |posi(:)|
!
DO is = 1,nspin
rho%of_r(ir,is)= rho%of_r(ir,is) + sum1*xspin
ENDDO
ENDDO rsp_point
!
WRITE(stdout,*) 'Number of points: ',irt,dfftp%nr1x*dfftp%my_nr2p*dfftp%my_nr3p
WRITE(stdout,*) 'volume: ',fpi*sqrt(rcsq)**3/3.0_dp,dvol*volc*irt
WRITE(stdout,'(a,i,a,f10.5)') 'Core: ',ia,' Number of electrons: ',sum2*dvol
ENDDO atoms
!
ENDIF ifUS
END SUBROUTINE US_make_ae_charge
SUBROUTINE init_cores(ntyp,nspin,rho_atc,rcsq,dr,maxR)
! Initializes cores of each atomic type.
! Distance units are bohr
USE kinds, ONLY : DP
USE uspp_param, ONLY : upf
USE io_global, ONLY : stdout, ionode
USE ions_base, ONLY : atom_label => atm
USE constants, ONLY : pi,tpi,fpi
IMPLICIT NONE
INTEGER, INTENT(IN) :: ntyp,nspin,maxR
REAL (DP), INTENT(INOUT) :: rho_atc(:,:,:)
REAL (DP), INTENT(OUT) :: rcsq,dr
!maxZ is the atomic number of Rn, the last
! atom that has been tabulated with effective STOs so far.
INTEGER, PARAMETER :: maxZ=86
!maxSTO is the cumulative maximum number of core STO for the
! first 84 elements after He (Li-Rn, H and He have no core).
!This number is in the minimial (-n-) assumption of pseudization
! (maximal number of core orbitals), i.e.
! with (n-2)f,(n-1)d,n(s,p) in valence.
! e.g. Pt val=4f,5d,6s
INTEGER, PARAMETER :: maxSTO=392
REAL (DP), PARAMETER :: rc_all=3.d0 !core radius squared for all atoms
INTEGER, EXTERNAL :: atomic_number
REAL (DP) :: Zcmax(maxZ)
REAL (DP) :: nstar(maxSTO)
REAL (DP) :: normc(maxSTO)
REAL (DP) :: occ(maxSTO)
REAL (DP) :: zeta(maxSTO)
INTEGER :: nSTO(maxZ)
INTEGER :: iSTO(maxZ)
LOGICAL :: any_uspp
INTEGER :: i,ia,nlm,ir,isc
REAL (DP) :: Z,Zc,Zv,Zsc,r,sum1,sum2,sum3,val,val2,xp,norm_1s
rcsq = rc_all*rc_all
dr=rc_all/REAL(maxR)
norm_1s = 1./sqrt(4.d0*pi)
any_uspp = any(upf(1:ntyp)%tvanp)
IF(.not.any_uspp) THEN
CALL errore('init_cores',' USPP not found.')
ENDIF
nlm=1
DO i=1,ntyp
iSTO(i)=nlm-1
ia=atomic_number(atom_label(i))
Z=REAL(ia)
Zv=upf(i)%zp
Zc=Z-Zv
IF(ia.le.2) THEN
! no core
nSTO(i)=0
Zcmax(i)=0
ELSE IF (ia.gt.2 .and. ia.le.10) THEN
nSTO(i)=1
Zcmax(i)=2
!1s
nstar(nlm)=0.
zeta(nlm)=Z-0.30
normc(nlm)=norm_1s*2.*zeta(nlm)*sqrt(zeta(nlm))
occ(nlm)=2.
nlm=nlm+1
ELSE IF(ia.gt.10 .and. ia.le.18) THEN
nSTO(i)=2
Zcmax(i)=10
! 2s,2p
nstar(nlm)=1.
zeta(nlm)=Z-2.*0.85-7.*0.35
normc(nlm)=4.*norm_1s*zeta(nlm)*zeta(nlm)*sqrt(zeta(nlm)/12.)
occ(nlm)=8.
nlm=nlm+1
! 1s
nstar(nlm)=0.
zeta(nlm)=Z-0.30
normc(nlm)=2.*norm_1s*zeta(nlm)*sqrt(zeta(nlm))
occ(nlm)=2.
nlm=nlm+1
ELSE IF(ia.gt.18 .and. ia.le.36) THEN
nSTO(i)=3
Zcmax(i)=18
! 3s,3p
nstar(nlm)=2.
zeta(nlm)=Z-2.*1.00-8.*0.85-7*0.35
normc(nlm)=8.*norm_1s*((zeta(nlm))**3)*sqrt(zeta(nlm)/360.)
occ(nlm)=8.
nlm=nlm+1
! 2s,2p
nstar(nlm)=1.
zeta(nlm)=Z-2.*0.85-7.*0.35
normc(nlm)=4.*norm_1s*zeta(nlm)*zeta(nlm)*sqrt(zeta(nlm)/12.)
occ(nlm)=8.
nlm=nlm+1
! 1s
nstar(nlm)=0.
zeta(nlm)=Z-0.30
normc(nlm)=2.*norm_1s*zeta(nlm)*sqrt(zeta(nlm))
occ(nlm)=2.
nlm=nlm+1
ELSE IF(ia.gt.36 .and. ia.le.54) THEN
nSTO(i)=5
Zcmax(i)=36
! 4s,4p
! nstar(nlm)=2.7
nstar(nlm)=3.
zeta(nlm)=Z-10.*1.00-18.*0.85-7.*0.35
normc(nlm)=16.*norm_1s*((zeta(nlm))**4)*sqrt(zeta(nlm)/20160.)
occ(nlm)=8.
nlm=nlm+1
! 3d
nstar(nlm)=2.
zeta(nlm)=Z-10*1.00-8.*1.00-9.*0.35
normc(nlm)=8.*norm_1s*((zeta(nlm))**3)*sqrt(zeta(nlm)/360.)
occ(nlm)=10.
nlm=nlm+1
! 3s,3p
nstar(nlm)=2.
zeta(nlm)=Z-2.*1.00-8.*0.85-7*0.35
normc(nlm)=8.*norm_1s*((zeta(nlm))**3)*sqrt(zeta(nlm)/360.)
occ(nlm)=8.
nlm=nlm+1
! 2s,2p
nstar(nlm)=1.
zeta(nlm)=Z-2.*0.85-7.*0.35
normc(nlm)=4.*norm_1s*zeta(nlm)*zeta(nlm)*sqrt(zeta(nlm)/12.)
occ(nlm)=8.
nlm=nlm+1
! 1s
nstar(nlm)=0
zeta(nlm)=Z-0.30
normc(nlm)=2.*norm_1s*zeta(nlm)*sqrt(zeta(nlm))
occ(nlm)=2.
nlm=nlm+1
ELSE IF(ia.gt.54 .and. ia.le.86) THEN
nSTO(i)=7
Zcmax(i)=68
! 5s,5p
nstar(nlm)=3.
zeta(nlm)=Z-28.*1.00-32.*0.85-7.*0.35
normc(nlm)=16.*norm_1s*((zeta(nlm))**4)*sqrt(zeta(nlm)/20160.)
occ(nlm)=8.
nlm=nlm+1
! 4d,4f
! nstar(nlm)=2.7
nstar(nlm)=3.
zeta(nlm)=Z-28.*1.00-8.*1.00-13.*0.35
normc(nlm)=16.*norm_1s*((zeta(nlm))**4)*sqrt(zeta(nlm)/20160.)
occ(nlm)=24.
nlm=nlm+1
! 4s,4p
! nstar(nlm)=2.7
nstar(nlm)=3.
zeta(nlm)=Z-10.*1.00-18.*0.85-7.*0.35
normc(nlm)=16.*norm_1s*((zeta(nlm))**4)*sqrt(zeta(nlm)/20160.)
occ(nlm)=8.
nlm=nlm+1
! 3d
nstar(nlm)=2.
zeta(nlm)=Z-10*1.00-8.*1.00-9.*0.35
normc(nlm)=8.*norm_1s*((zeta(nlm))**3)*sqrt(zeta(nlm)/360.)
occ(nlm)=10.
nlm=nlm+1
! 3s,3p
nstar(nlm)=2.
zeta(nlm)=Z-2.*1.00-8.*0.85-7*0.35
normc(nlm)=8.*norm_1s*((zeta(nlm))**3)*sqrt(zeta(nlm)/360.)
occ(nlm)=8.
nlm=nlm+1
! 2s,2p
nstar(nlm)=1.
zeta(nlm)=Z-2.*0.85-7.*0.35
normc(nlm)=4.*norm_1s*zeta(nlm)*zeta(nlm)*sqrt(zeta(nlm)/12.)
occ(nlm)=8.
nlm=nlm+1
! 1s
nstar(nlm)=0.
zeta(nlm)=Z-0.30
normc(nlm)=2.*norm_1s*zeta(nlm)*sqrt(zeta(nlm))
occ(nlm)=2.
nlm=nlm+1
ELSE
CALL errore('init_cores','Z higher than Rn, not yet implemented.')
ENDIF
ENDDO
! build rho_atc
DO i=1,ntyp
ia=atomic_number(atom_label(i))
Z=REAL(ia)
Zv=upf(i)%zp
Zc=Z-Zv
Zsc=Zcmax(i)-Zc
isc=Zsc/2
WRITE(stdout,'(a,i,f4.0,f4.0,f4.0,i4,i4,i4)') &
"INIT_CORE: core in pseudo ",&
ia,Z,Zv,Zc,isc,iSTO(i),nSTO(i)
DO nlm=iSTO(i)+isc+1,iSTO(i)+nSTO(i)
WRITE(stdout,'(a,i4,i4,f10.3,e,f10.3,f10.3)') &
"INIT_CORE: Slater parameters (type,...) ",&
i,nlm,occ(nlm),normc(nlm),nstar(nlm),zeta(nlm)
ENDDO
r=0.d0
DO ir=1,maxR
sum3=0.d0
DO nlm=iSTO(i)+isc+1,iSTO(i)+nSTO(i)
sum1=normc(nlm)
sum2=nstar(nlm)
xp = -r*zeta(nlm)
val = sum1*(r**sum2)*exp(xp)
val2=val*val
sum3=sum3+occ(nlm)*val2
ENDDO
rho_atc(ir,1,i)=sum3
! if(r<=1.d0) then
! rho_atc(ir,1,i)=1d0
! else
! rho_atc(ir,1,i)=0d0
! endif
! write(stdout,'(i,i,f,f)') ir,i,r,rho_atc(ir,1,i)
r=r+dr
ENDDO
IF(nspin.eq.2) THEN
DO ir=1,maxR
rho_atc(ir,2,i)=0.5*rho_atc(ir,1,i)
rho_atc(ir,1,i)=0.5*rho_atc(ir,1,i)
ENDDO
ENDIF
ENDDO
r=0.d0
sum1=0.d0
DO ir=1,maxR
sum1=sum1+rho_atc(ir,1,1)*dr*r**2
! write(stdout,'(a,f,f,f)') "INIT ",r,(rho_atc(ir,1,i),i=1,ntyp)
r=r+dr
ENDDO
write(stdout,'(a,f)') 'Sum(rho_atc)= ',sum1*fpi
RETURN
END SUBROUTINE init_cores
END MODULE adduscore

11
PP/src/make.depend
View File

@ -33,6 +33,17 @@ add_shift_us.o : ../../PW/src/pwcom.o
add_shift_us.o : ../../PW/src/symme.o
add_shift_us.o : ../../UtilXlib/mp.o
add_shift_us.o : ../../upflib/uspp.o
adduscore.o : ../../Modules/cell_base.o
adduscore.o : ../../Modules/constants.o
adduscore.o : ../../Modules/fft_base.o
adduscore.o : ../../Modules/io_global.o
adduscore.o : ../../Modules/ions_base.o
adduscore.o : ../../Modules/kind.o
adduscore.o : ../../Modules/mp_global.o
adduscore.o : ../../PW/src/pwcom.o
adduscore.o : ../../PW/src/scf_mod.o
adduscore.o : ../../upflib/splinelib.o
adduscore.o : ../../upflib/uspp.o
addusdens1d.o : ../../FFTXlib/fft_scalar.o
addusdens1d.o : ../../Modules/cell_base.o
addusdens1d.o : ../../Modules/fft_base.o

3
PP/src/postproc.f90
View File

@ -126,7 +126,7 @@ SUBROUTINE extract (plot_files,plot_num)
RETURN
ENDIF
!
IF (plot_num < 0 .or. (plot_num > 22 .and. &
IF (plot_num < 0 .or. (plot_num > 23 .and. &
plot_num /= 119 .and. plot_num /= 123)) CALL errore ('postproc', &
'Wrong plot_num', abs (plot_num) )
@ -256,7 +256,6 @@ PROGRAM pp
!
IMPLICIT NONE
!
!CHARACTER(len=256) :: filplot
CHARACTER(len=256), DIMENSION(:), ALLOCATABLE :: plot_files
INTEGER :: plot_num
!