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Commit bcb6aed1 authored by Gregor Michalicek's avatar Gregor Michalicek
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Introduce oUnit to files in core directory

parent 96517d1c
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Showing with 37 additions and 37 deletions
core/ccdnup.f90
View file @ bcb6aed1
......@@ -4,13 +4,9 @@ MODULE m_ccdnup
! ***** in accordanse to d.d.koelling's cored *****
! *******************************************************
CONTAINS
SUBROUTINE ccdnup(&
& atoms,sphhar,input,jatom,&
& rho,&
& sume,vrs,rhochr,rhospn,&
& tecs,qints)
SUBROUTINE ccdnup(atoms,sphhar,input,jatom,rho,sume,vrs,rhochr,rhospn,tecs,qints)
USE m_constants,ONLY:sfp_const
USE m_constants
USE m_intgr, ONLY : intgr3
USE m_types
IMPLICIT NONE
......@@ -65,7 +61,7 @@ CONTAINS
ENDDO
CALL intgr3(rhoc,atoms%rmsh(1,jatom),atoms%dx(jatom),nm,rhs)
tecs(jatom,jspin) = sume/input%jspins - rhs
WRITE (6,FMT=8010) jatom,jspin,tecs(jatom,jspin),sume/input%jspins
WRITE (oUnit,FMT=8010) jatom,jspin,tecs(jatom,jspin),sume/input%jspins
! ---> simpson integration
dxx = atoms%dx(jatom)
......@@ -79,7 +75,7 @@ CONTAINS
q = q + rad*rhoss(nm1+1)
ENDDO
q = 2*q*dxx/3
WRITE (6,FMT=8000) q/input%jspins
WRITE (oUnit,FMT=8000) q/input%jspins
qints(jatom,jspin) = q*atoms%neq(jatom)
END DO ! end-do-loop input%jspins
......
core/core_.f
View file @ bcb6aed1
......@@ -5,6 +5,8 @@ c...............................................................core
> mrad,vt,bt,zz,stval,dx,nlshell,nqntab,lqntab,jtop,
X ectab,
< rhochr,rhospn)
USE m_constants
USE m_felim
USE m_findlim
USE m_cnodes
......@@ -90,16 +92,16 @@ C
ferro = .true.
ELSE
ferro = .false.
WRITE (6,FMT=
WRITE (oUnit,FMT=
+'('' PARAMAGNETIC CASE'',/,
+ '' *****************'')')
END IF
WRITE (6,FMT=
WRITE (oUnit,FMT=
+'(/,'' ATOMIC NUMBER : '',F6.2,/,
+ '' CORE ELECTRONS : '',I5,/,
+ '' VAL. ELECTRONS : '',I5)') zz,ncor,nval
WRITE (6,FMT=
WRITE (oUnit,FMT=
+'( /,
+ '' MESH RC(1) : '',F12.6,//10x,
+ ''MUE KAP ITER ENERGY '',
......@@ -240,7 +242,7 @@ c - atomic energy search -
c
IF (abs(var(iv)).EQ.0.00) THEN
IF (ferro) THEN
WRITE (6,FMT='(A,I3,A)') ' VAR ',iv,
WRITE (oUnit,FMT='(A,I3,A)') ' VAR ',iv,
+ ' = 0 ??????!!!!!'
END IF
ELSE
......@@ -293,7 +295,7 @@ c
130 CONTINUE
c
IF (var(1).GT.0.00) THEN
WRITE (6,FMT=*) ' WARNING FROM <CORE> E=',var(1)
WRITE (oUnit,FMT=*) ' WARNING FROM <CORE> E=',var(1)
var(1) = -0.20
END IF
c
......@@ -322,7 +324,7 @@ c
DO 140 iv = 1,nvar
IF (abs(var(iv)).EQ.0.00) THEN
IF (ferro) THEN
WRITE (6,FMT='(A,I3,A)') ' VAR ',iv,
WRITE (oUnit,FMT='(A,I3,A)') ' VAR ',iv,
+ ' = 0 ??????!!!!!'
END IF
ELSE
......@@ -330,7 +332,7 @@ c
END IF
140 CONTINUE
ELSE
WRITE (6,FMT=
WRITE (oUnit,FMT=
+'('' ITERATION NOT CONVERGED AFTER'',I3,'' STEPS !'',/,
+ '' PARAMETERS:'',4E18.10,/,'' LAST CORR.:'',4E18.10,/,
+ '' LAST ERROR:'',4E18.10)') itermax, (var(iv),iv=1,4),
......@@ -360,10 +362,10 @@ c - final info. -
ectab(ic) = ec + 2*ec_sv
c
IF (ish.LT.nsh) THEN
WRITE (6,FMT=8000) nqn,txtl(l),txtk(iabs(kap(s))),
WRITE (oUnit,FMT=8000) nqn,txtl(l),txtk(iabs(kap(s))),
+ (2*muem05+1),kap(s),iter,ec/2.
ELSE
WRITE (6,FMT=8000) nqn,txtl(l),txtk(iabs(kap(s))),
WRITE (oUnit,FMT=8000) nqn,txtl(l),txtk(iabs(kap(s))),
+ (2*muem05+1),kap(s),iter,ec/2.
C ----------------------------
......@@ -391,7 +393,7 @@ C ----------------------------
IF (vz* (ectab(i)-ectab(i-ii)).GT.0.0) iflag = 1
160 CONTINUE
c
IF (ferro .AND. (iflag.EQ.1)) WRITE (6,FMT=
IF (ferro .AND. (iflag.EQ.1)) WRITE (oUnit,FMT=
+'('' >>> CHECK DATA '', '' E(KAP,MJ)
+ SHOULD BE MONOTONOUS AND '', '' E(+L,MJ)
+< E(-L-1,MJ) '',//)')
......@@ -402,16 +404,16 @@ c
c----> s - loop end
180 CONTINUE
C----> \mu - loop end
WRITE (6,FMT='(I4,A1,20X,F16.3)') nqn,txtl(l),bhff(ilshell)
WRITE (oUnit,FMT='(I4,A1,20X,F16.3)') nqn,txtl(l),bhff(ilshell)
btot = bhff(ilshell) + btot
190 CONTINUE
C----> nl - loop end
WRITE (6,FMT='(''HFTOT:'',20X,F16.3)') btot
WRITE (oUnit,FMT='(''HFTOT:'',20X,F16.3)') btot
c
qcor = rsimp(mrad,rhochr,rc,jtop,dx)
WRITE (6,FMT=8020) 'charge',qcor
WRITE (oUnit,FMT=8020) 'charge',qcor
spcor = rsimp(mrad,rhospn,rc,jtop,dx)
WRITE (6,FMT=8020) 'spin',spcor
WRITE (oUnit,FMT=8020) 'spin',spcor
c
C----> that's all
c
......
core/cored.F90
View file @ bcb6aed1
......@@ -7,7 +7,7 @@ CONTAINS
! *******************************************************
USE m_juDFT
USE m_intgr, ONLY : intgr3,intgr0,intgr1
USE m_constants, ONLY : c_light,sfp_const
USE m_constants
!USE m_setcor
USE m_differ
USE m_types
......@@ -68,7 +68,7 @@ CONTAINS
nm = atoms%jri(n)
CALL intgr3(rhoc,atoms%rmsh(1,n),atoms%dx(n),nm,rhos)
sea = tec(n,jspin) + rhos
WRITE (6,FMT=8030) n,jspin,tec(n,jspin),sea
WRITE (oUnit,FMT=8030) n,jspin,tec(n,jspin),sea
seig = seig + atoms%neq(n)*sea
ENDDO
RETURN
......@@ -95,7 +95,7 @@ CONTAINS
ncmsh = NINT( LOG( (atoms%rmt(jatom)+10.0)/rnot ) / dxx + 1 )
ncmsh = MIN( ncmsh, atoms%msh )
rn = rnot* (d** (ncmsh-1))
WRITE (6,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
WRITE (oUnit,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
DO j = 1,atoms%jri(jatom)
rhoss(j) = 0.0
if(present(EnergyDen)) rhoss_aux(j) = 0.0
......@@ -147,7 +147,7 @@ CONTAINS
CALL differ(fn,fl,fj,c,z,dxx,rnot,rn,d,ncmsh,vrd, eig, a,b,ierr)
stateEnergies(korb) = eig
WRITE (6,FMT=8010) fn,fl,fj,eig,weight
WRITE (oUnit,FMT=8010) fn,fl,fj,eig,weight
IF (ierr/=0) CALL juDFT_error("error in core-level routine" ,calledby ="cored")
IF (input%gw==1 .OR. input%gw==3) WRITE (15) NINT(fl),weight,eig,&
......@@ -194,7 +194,7 @@ CONTAINS
ENDDO
CALL intgr3(rhoc,atoms%rmsh(1,jatom),atoms%dx(jatom),nm,rhs)
tec(jatom,jspin) = sume - rhs
WRITE (6,FMT=8030) jatom,jspin,tec(jatom,jspin),sume
WRITE (oUnit,FMT=8030) jatom,jspin,tec(jatom,jspin),sume
! ---> simpson integration
rad = atoms%rmt(jatom)
......@@ -207,7 +207,7 @@ CONTAINS
ENDDO
q = 2*q*dxx/3
!+sb
WRITE (6,FMT=8020) q/input%jspins
WRITE (oUnit,FMT=8020) q/input%jspins
!-sb
qint(jatom,jspin) = q*atoms%neq(jatom)
attributes = ''
......
core/corehff.f
View file @ bcb6aed1
......@@ -72,6 +72,6 @@ C ++++++++++++++++++++++++++++++++++++++++++++++++++++++++
END DO
END IF
bhf = -cautog*rsimp(mrad,rint,rc,jtop,dx)*0.001
c write(6,'(''hf='',e14.7)') BHF
c write(oUnit,'(''hf='',e14.7)') BHF
RETURN
END
core/etabinit.F90
View file @ bcb6aed1
......@@ -16,7 +16,7 @@ CONTAINS
SUBROUTINE etabinit(atoms,input, vr,&
etab,ntab,ltab,nkmust)
USE m_constants, ONLY : c_light
USE m_constants
!USE m_setcor
USE m_differ
USE m_types
......@@ -44,7 +44,7 @@ CONTAINS
!
c = c_light(1.0)
!
WRITE (6,FMT=8020)
WRITE (oUnit,FMT=8020)
!
ncmsh = atoms%msh
! ---> set up densities
......@@ -57,7 +57,7 @@ CONTAINS
rnot = atoms%rmsh(1,jatom)
d = EXP(atoms%dx(jatom))
rn = rnot* (d** (ncmsh-1))
WRITE (6,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
WRITE (oUnit,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
DO j = 1,atoms%jri(jatom)
vrd(j) = vr(j,jatom)
ENDDO
......@@ -92,7 +92,7 @@ CONTAINS
CALL differ(fn,fl,fj,c,z,dxx,rnot,rn,d,atoms%msh,vrd,&
e, a,b,ierr)
IF (ierr/=0) CALL juDFT_error("error in core-levels",calledby="etabinit")
WRITE (6,FMT=8010) fn,fl,fj,e,weight
WRITE (oUnit,FMT=8010) fn,fl,fj,e,weight
eig(korb) = e
ENDDO
ic = 0
......@@ -118,7 +118,7 @@ CONTAINS
nkmust(jatom) = ic
DO i=1,nkmust(jatom)
WRITE(6,'(f12.6,2i3)') etab(i,jatom),ntab(i,jatom), ltab(i,jatom)
WRITE(oUnit,'(f12.6,2i3)') etab(i,jatom),ntab(i,jatom), ltab(i,jatom)
ENDDO
ENDDO
......
core/findlim.f
View file @ bcb6aed1
......@@ -7,6 +7,8 @@ c
> mrad,lll,ec,vv,rc,
< nmatch,nzero)
USE m_constants
IMPLICIT NONE
C ..
C .. Scalar Arguments ..
......@@ -41,7 +43,7 @@ C --------------------
END IF
10 CONTINUE
nzero = mrad - 1
WRITE (6,FMT=
WRITE (oUnit,FMT=
+'('' NRC='',I4,'' L='',I2,
+ '' NZERO SET TO (NRC-1) ='',I4)') mrad,lll,(mrad-1)
20 CONTINUE
......@@ -57,7 +59,7 @@ C --------------------
RETURN
END IF
ENDDO
WRITE (6,FMT=
WRITE (oUnit,FMT=
+'(//,'' STOP IN <<CORE>>'',/,
+ '' NRC='',I2,'' L='',I2,/,
+ '' NO MATCHING-RADIUS FOUND FOR EC='',F10.3)') mrad,lll,ec
......
core/kernel2.f
View file @ bcb6aed1
......@@ -234,7 +234,7 @@ c derivatives
END DO
C*********************************************************** WAB05210
30 CONTINUE
c write(6,*) wp
c write(oUnit,*) wp
END SUBROUTINE kernel2
END MODULE m_kernel2
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