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This commit is contained in:
Paolo Giannozzi 2021-07-17 08:28:34 +02:00
parent 61153f92a1
commit 9c66e0e748
1 changed files with 4 additions and 4 deletions
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8
PP/src/adduscore.f90
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@ -256,7 +256,7 @@ SUBROUTINE US_make_ae_charge(rho,withcore)
!
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
WRITE(stdout,'(a,i3,a,f10.5)') 'Core: ',ia,' Number of electrons: ',sum2*dvol
ENDDO atoms
!
ENDIF ifUS
@ -462,11 +462,11 @@ SUBROUTINE init_cores(ntyp,nspin,rho_atc,rcsq,dr,maxR)
Zc=Z-Zv
Zsc=Zcmax(i)-Zc
isc=Zsc/2
WRITE(stdout,'(a,i,f4.0,f4.0,f4.0,i4,i4,i4)') &
WRITE(stdout,'(a,i4,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)') &
WRITE(stdout,'(a,i4,i4,f10.3,e10.4,f10.3,f10.3)') &
"INIT_CORE: Slater parameters (type,...) ",&
i,nlm,occ(nlm),normc(nlm),nstar(nlm),zeta(nlm)
ENDDO
@ -505,7 +505,7 @@ SUBROUTINE init_cores(ntyp,nspin,rho_atc,rcsq,dr,maxR)
! 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
write(stdout,'(a,f10.4)') 'Sum(rho_atc)= ',sum1*fpi
RETURN