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Commit 038fd4ba authored by Daniel Wortmann's avatar Daniel Wortmann
Browse files

Removed CPP_CORE. Replaced by input%l_core_confpot. 

XML-Codepath has to be adjusted
parent b4b3ec92
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Showing with 63 additions and 76 deletions
core/cored.F90
View file @ 038fd4ba
......@@ -86,11 +86,6 @@ CONTAINS
RETURN
END IF
!#ifdef CPP_CORE
! IF (jspin.EQ.1) THEN
! OPEN (45,file='slaterf',form='formatted',status='unknown')
! ENDIF
!#endif
! ---> set up densities
DO jatom = 1,atoms%ntype
sume = 0.
......@@ -116,41 +111,38 @@ CONTAINS
vrd(j) = vr(j,jatom)
ENDDO
!
#ifdef CPP_CORE
!---> linear extension of the potential with slope t1 / a.u.
t1=0.125
t1 = MAX( (vrd(atoms%jri(jatom)) - vrd(atoms%jri(jatom)-1)*d)*&
d / (atoms%rmt(jatom)**2 * (d-1) ) , t1)
t2=vrd(atoms%jri(jatom))/atoms%rmt(jatom)-atoms%rmt(jatom)*t1
rr = atoms%rmt(jatom)
#else
t2 = vrd(atoms%jri(jatom)) / ( atoms%jri(jatom) - ncmsh )
#endif
IF (input%l_core_confpot) THEN
!---> linear extension of the potential with slope t1 / a.u.
t1=0.125
t1 = MAX( (vrd(atoms%jri(jatom)) - vrd(atoms%jri(jatom)-1)*d)*&
d / (atoms%rmt(jatom)**2 * (d-1) ) , t1)
t2=vrd(atoms%jri(jatom))/atoms%rmt(jatom)-atoms%rmt(jatom)*t1
rr = atoms%rmt(jatom)
ELSE
t2 = vrd(atoms%jri(jatom)) / ( atoms%jri(jatom) - ncmsh )
ENDIF
IF ( atoms%jri(jatom) .LT. ncmsh) THEN
DO i = atoms%jri(jatom) + 1,ncmsh
rhoss(i) = 0.
#ifdef CPP_CORE
rr = d*rr
vrd(i) = rr*( t2 + rr*t1 )
! vrd(i) = 2*vrd(jri(jatom)) - rr*( t2 + rr*t1 )
#else
vrd(i) = vrd(atoms%jri(jatom)) + t2* (i-atoms%jri(jatom))
#endif
IF (input%l_core_confpot) THEN
rr = d*rr
vrd(i) = rr*( t2 + rr*t1 )
! vrd(i) = 2*vrd(jri(jatom)) - rr*( t2 + rr*t1 )
ELSE
vrd(i) = vrd(atoms%jri(jatom)) + t2* (i-atoms%jri(jatom))
ENDIF
!
ENDDO
END IF
!#ifndef CPP_CORE
nst = atoms%ncst(jatom) ! for lda+U
!#endif
IF (input%gw.EQ.1 .OR. input%gw.EQ.3)&
& WRITE(15) nst,atoms%rmsh(1:atoms%jri(jatom),jatom)
stateEnergies = 0.0
DO korb = 1,nst
!#ifndef CPP_CORE
IF (occ(korb).EQ.0) CYCLE
!#endif
fn = nprnc(korb)
fj = iabs(kappa(korb)) - .5e0
weight = 2*fj + 1.e0
......@@ -170,9 +162,6 @@ CONTAINS
rhcs(j) = weight* (a(j)**2+b(j)**2)
rhoss(j) = rhoss(j) + rhcs(j)
ENDDO
!#ifdef CPP_CORE
! ENDIF
!#endif
ENDDO
! ---->update spherical charge density rho with the core density.
......@@ -221,8 +210,8 @@ CONTAINS
WRITE(attributes(5),'(f18.10)') sume
WRITE(attributes(6),'(f9.6)') q/input%jspins
CALL openXMLElementForm('coreStates',(/'atomType ','atomicNumber ','spin ','kinEnergy ',&
'eigValSum ','lostElectrons'/),&
attributes,reshape((/8,12,4,9,9,13,6,3,1,18,18,9/),(/6,2/)))
'eigValSum ','lostElectrons'/),&
attributes,RESHAPE((/8,12,4,9,9,13,6,3,1,18,18,9/),(/6,2/)))
DO korb = 1, atoms%ncst(jatom)
fj = iabs(kappa(korb)) - .5e0
weight = 2*fj + 1.e0
......@@ -235,16 +224,11 @@ CONTAINS
WRITE(attributes(4),'(f20.10)') stateEnergies(korb)
WRITE(attributes(5),'(f15.10)') weight
CALL writeXMLElementForm('state',(/'n ','l ','j ','energy','weight'/),&
attributes(1:5),reshape((/1,1,1,6,6,2,2,4,20,15/),(/5,2/)))
attributes(1:5),RESHAPE((/1,1,1,6,6,2,2,4,20,15/),(/5,2/)))
END DO
CALL closeXMLElement('coreStates')
ENDDO
#ifdef CPP_CORE
IF (jspin.EQ.input%jspins) THEN
CLOSE (45)
ENDIF
#endif
! qint=0.
WRITE (17) (qint(n,jspin),n=1,atoms%ntype)
......@@ -260,6 +244,6 @@ CONTAINS
8030 FORMAT (10x,'atom type',i3,' (spin',i2,') ',/,10x,&
& 'kinetic energy=',e20.12,5x,'sum of the eigenvalues=',&
& e20.12)
END subroutine cored
END SUBROUTINE cored
END MODULE m_cored
core/coredr.F90
View file @ 038fd4ba
......@@ -86,31 +86,31 @@ CONTAINS
brd(j) = br(j,jatom)
END DO
#ifdef CPP_CORE
!---> linear extension of the potential with slope t1 / a.u.
rr = atoms%rmt(jatom)
d = EXP(atoms%dx(jatom))
t1=0.125
! t2 = vrd(jri(jatom))/rr - rr*t1
! t2b = brd(jri(jatom))/rr - rr*t1
t2 = vrs(atoms%jri(jatom),jatom,1) /rr - rr*t1
t2b = vrs(atoms%jri(jatom),jatom,input%jspins)/rr - rr*t1
#else
t2 = vrd(atoms%jri(jatom))/ (atoms%jri(jatom)-ncmsh)
t2b = brd(atoms%jri(jatom))/ (atoms%jri(jatom)-ncmsh)
#endif
IF (input%l_core_confpot) THEN
!---> linear extension of the potential with slope t1 / a.u.
rr = atoms%rmt(jatom)
d = EXP(atoms%dx(jatom))
t1=0.125
! t2 = vrd(jri(jatom))/rr - rr*t1
! t2b = brd(jri(jatom))/rr - rr*t1
t2 = vrs(atoms%jri(jatom),jatom,1) /rr - rr*t1
t2b = vrs(atoms%jri(jatom),jatom,input%jspins)/rr - rr*t1
ELSE
t2 = vrd(atoms%jri(jatom))/ (atoms%jri(jatom)-ncmsh)
t2b = brd(atoms%jri(jatom))/ (atoms%jri(jatom)-ncmsh)
ENDIF
IF (atoms%jri(jatom).LT.ncmsh) THEN
DO i = atoms%jri(jatom) + 1,ncmsh
#ifdef CPP_CORE
rr = d*rr
v1 = rr*( t2 + rr*t1 )
v2 = rr*( t2b + rr*t1 )
vrd(i) = 0.5*(v2 + v1)
brd(i) = 0.5*(v2 - v1)
#else
vrd(i) = vrd(atoms%jri(jatom)) + t2* (i-atoms%jri(jatom))
brd(i) = brd(atoms%jri(jatom)) + t2b* (i-atoms%jri(jatom))
#endif
IF (input%l_core_confpot) THEN
rr = d*rr
v1 = rr*( t2 + rr*t1 )
v2 = rr*( t2b + rr*t1 )
vrd(i) = 0.5*(v2 + v1)
brd(i) = 0.5*(v2 - v1)
ELSE
vrd(i) = vrd(atoms%jri(jatom)) + t2* (i-atoms%jri(jatom))
brd(i) = brd(atoms%jri(jatom)) + t2b* (i-atoms%jri(jatom))
ENDIF
END DO
END IF
......
core/etabinit.F90
View file @ 038fd4ba
......@@ -63,23 +63,24 @@ CONTAINS
DO j = 1,atoms%jri(jatom)
vrd(j) = vr(j,jatom)
ENDDO
#ifdef CPP_CORE
!---> linear extension of the potential with slope t1 / a.u.
t1=0.125
t2 = vrd(atoms%jri(jatom))/atoms%rmt(jatom)-atoms%rmt(jatom)*t1
rr = atoms%rmt(jatom)
d = EXP(atoms%dx(jatom))
#else
t2 = vrd(atoms%jri(jatom))/ (atoms%jri(jatom)-DIMENSION%msh)
#endif
IF (input%l_core_confpot) THEN
!---> linear extension of the potential with slope t1 / a.u.
t1=0.125
t2 = vrd(atoms%jri(jatom))/atoms%rmt(jatom)-atoms%rmt(jatom)*t1
rr = atoms%rmt(jatom)
d = EXP(atoms%dx(jatom))
ELSE
t2 = vrd(atoms%jri(jatom))/ (atoms%jri(jatom)-DIMENSION%msh)
ENDIF
IF (atoms%jri(jatom).LT.DIMENSION%msh) THEN
DO i = atoms%jri(jatom) + 1,DIMENSION%msh
#ifdef CPP_CORE
rr = d*rr
vrd(i) = rr*( t2 + rr*t1 )
#else
vrd(i) = vrd(atoms%jri(jatom)) + t2* (i-atoms%jri(jatom))
#endif
if (input%l_core_confpot) THEN
rr = d*rr
vrd(i) = rr*( t2 + rr*t1 )
ELSE
vrd(i) = vrd(atoms%jri(jatom)) + t2* (i-atoms%jri(jatom))
ENDIF
ENDDO
END IF
......
global/types.F90
View file @ 038fd4ba
......@@ -600,6 +600,7 @@
REAL :: zelec
CHARACTER(LEN=8) :: comment(10)
TYPE(t_efield)::efield
LOGICAL :: l_core_confpot
END TYPE
type t_sliceplot
......
init/inped.F90
View file @ 038fd4ba
......@@ -91,6 +91,7 @@
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
& noel,namex,relcor,a1,a2,a3,scale)
input%l_core_confpot=.true. !this is the former CPP_CORE switch!
!---> pk non-collinear
!---> read the angle information from nocoinf
noco%qss(:) = 0.0
......
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