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fleur
Commit 4addcb1c authored by Daniel Wortmann's avatar Daniel Wortmann
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Fixes to make pbe faster (again after refactoring of xcpot) Changes for... 

Fixes to make pbe faster (again after refactoring of xcpot) Changes for reanabling old CPP_66 functionality
parent 3b8deae3
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Showing with 234 additions and 150 deletions
global/types.F90
View file @ 4addcb1c
......@@ -525,6 +525,7 @@ MODULE m_types
LOGICAL, ALLOCATABLE :: soc_opt(:)
REAL :: theta
REAL :: phi
REAL,ALLOCATABLE :: socscale(:)
END TYPE t_noco
TYPE t_input
......
global/types_xcpot.F90
View file @ 4addcb1c
......@@ -20,54 +20,87 @@ MODULE m_types_xcpot
REAL, PARAMETER :: amix_hse = 0.25
REAL, PARAMETER :: amix_hf = 1.00
INTEGER,PARAMETER:: ILLEGAL_XCPOT=0
TYPE t_xcpot
#ifdef CPP_MPI
INTEGER :: icorr !not private to allow bcasting it around
INTEGER :: icorr=0 !not private to allow bcasting it around
#else
INTEGER,PRIVATE :: icorr
INTEGER,PRIVATE :: icorr=0
#endif
INTEGER,ALLOCATABLE :: icorr_mt(:)
!in the pbe case (exchpbe.F) lots of test are made
!in addition some constants are set
!to speed up this code precalculate things in init
LOGICAL :: is_rpbe !Rpbe
LOGICAL :: is_wc
LOGICAL :: is_hse !hse,lhse,vhse
REAL :: uk,um
LOGICAL,ALLOCATABLE :: lda_atom(:)
REAL :: gmaxxc
INTEGER :: krla !relativistic corrections
CONTAINS
PROCEDURE :: is_gga=>xcpot_is_gga
PROCEDURE,NOPASS :: from_name=>xcpot_from_name
PROCEDURE :: get_name=>xcpot_get_name
PROCEDURE :: init=>xcpot_init
PROCEDURE :: is_hybrid=>xcpot_is_hybrid
PROCEDURE :: is_name=>xcpot_is_name
PROCEDURE :: get_exchange_weight=>xcpot_get_exchange_weight
END TYPE t_xcpot
PUBLIC t_xcpot,ILLEGAL_XCPOT
PUBLIC t_xcpot
CONTAINS
PURE INTEGER FUNCTION xcpot_from_name(name)
CHARACTER(len=4) FUNCTION xcpot_get_name(xcpot)
USE m_judft
IMPLICIT NONE
CHARACTER(len=*),INTENT(IN) :: name
INTEGER :: n
xcpot_from_name=ILLEGAL_XCPOT
DO n=1,SIZE(xc_names)
IF (TRIM(ADJUSTL(name))==TRIM(xc_names(n))) xcpot_from_name=n
ENDDO
END FUNCTION xcpot_from_name
CLASS(t_xcpot),INTENT(IN) :: xcpot
IF (xcpot%icorr==0) CALL judft_error("xc-potential not initialized",calledby="types_xcpot.F90")
xcpot_get_name=xc_names(xcpot%icorr)
END FUNCTION xcpot_get_name
SUBROUTINE xcpot_init(xcpot,namex,relcor)
USE m_judft
IMPLICIT NONE
CLASS(t_xcpot),INTENT(INOUT) :: xcpot
CHARACTER(len=*),INTENT(IN) :: namex
LOGICAL,INTENT(IN) :: relcor
xcpot%icorr=xcpot%from_name(namex)
INTEGER:: n
!Determine icorr from name
xcpot%icorr=0
DO n=1,SIZE(xc_names)
IF (TRIM(ADJUSTL(namex))==TRIM(xc_names(n))) THEN
xcpot%icorr=n
ENDIF
ENDDO
if (xcpot%icorr==0) CALL judft_error("Unkown xc-potential:"//namex,calledby="types_xcpot.F90")
xcpot%krla=MERGE(1,0,relcor)
!Code from exchpbe to speed up determination of constants
IF (xcpot%is_name("rpbe")) THEN
xcpot%uk=1.2450
ELSE
xcpot%uk=0.8040
ENDIF
IF (xcpot%is_name("PBEs")) THEN ! pbe_sol
xcpot%um=0.123456790123456d0
ELSE
xcpot%um=0.2195149727645171e0
ENDIF
xcpot%is_hse=xcpot%is_name("hse").OR.xcpot%is_name("lhse").OR.xcpot%is_name("vhse")
xcpot%is_rpbe=xcpot%is_name("Rpbe") !Rpbe
xcpot%is_wc=xcpot%is_name("wc")
END SUBROUTINE xcpot_init
PURE LOGICAL FUNCTION xcpot_is_name(xcpot,name)
LOGICAL FUNCTION xcpot_is_name(xcpot,name)
CLASS(t_xcpot),INTENT(IN):: xcpot
CHARACTER(len=*),INTENT(IN) :: name
xcpot_is_name=(xcpot%icorr/=ILLEGAL_XCPOT.AND.xcpot%icorr==xcpot_from_name(name))
xcpot_is_name=(trim(xc_names(xcpot%icorr))==trim((name)))
END FUNCTION xcpot_is_name
ELEMENTAL LOGICAL FUNCTION xcpot_is_gga(xcpot,icorr)
LOGICAL FUNCTION xcpot_is_gga(xcpot,icorr)
IMPLICIT NONE
CLASS(t_xcpot),INTENT(IN):: xcpot
INTEGER,OPTIONAL,INTENT(IN):: icorr
......@@ -78,7 +111,7 @@ CONTAINS
ENDIF
END FUNCTION xcpot_is_gga
ELEMENTAL LOGICAL FUNCTION xcpot_is_hybrid(xcpot,icorr)
LOGICAL FUNCTION xcpot_is_hybrid(xcpot,icorr)
IMPLICIT NONE
CLASS(t_xcpot),INTENT(IN):: xcpot
INTEGER,OPTIONAL,INTENT(IN):: icorr
......
io/r_inpXML.F90
View file @ 4addcb1c
......@@ -133,9 +133,8 @@ SUBROUTINE r_inpXML(&
CHARACTER(LEN=11) :: latticeType
CHARACTER(LEN=50) :: versionString
CHARACTER(LEN=4) :: namexSpecies
LOGICAL :: relcorSpecies
INTEGER :: icorrSpecies, igrdSpecies, krlaSpecies
LOGICAL :: ldaSpecies
REAL :: socscaleSpecies
INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
INTEGER, ALLOCATABLE :: loOrderList(:)
......@@ -225,6 +224,7 @@ SUBROUTINE r_inpXML(&
ALLOCATE(atoms%igrd(atoms%ntype))
ALLOCATE(atoms%krla(atoms%ntype))
ALLOCATE(atoms%relcor(atoms%ntype))
ALLOCATE(xcpot%lda_atom(atoms%ntype))
atoms%namex = ''
atoms%icorr = -99
......@@ -236,6 +236,7 @@ SUBROUTINE r_inpXML(&
ALLOCATE(noco%soc_opt(atoms%ntype+2),noco%l_relax(atoms%ntype),noco%b_con(2,atoms%ntype))
ALLOCATE(noco%alphInit(atoms%ntype),noco%alph(atoms%ntype),noco%beta(atoms%ntype))
ALLOCATE(noco%socscale(atoms%ntype))
ALLOCATE (Jij%alph1(atoms%ntype),Jij%l_magn(atoms%ntype),Jij%M(atoms%ntype))
ALLOCATE (Jij%magtype(atoms%ntype),Jij%nmagtype(atoms%ntype))
......@@ -1310,21 +1311,13 @@ SUBROUTINE r_inpXML(&
SELECT(4)=evaluateFirstIntOnly(xPathA)
ENDIF
! Explicitely provided xc functional
WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/xcFunctional'
numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
namexSpecies = ''
relcorSpecies = .FALSE.
icorrSpecies = -99
igrdSpecies = 0
krlaSpecies = 0
IF (numberNodes.EQ.1) THEN
namexSpecies = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')))
relcorSpecies = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@relativisticCorrections'))
!CALL getXCParameters(namexSpecies,relcorSpecies,icorrSpecies,krlaSpecies,ldummy)
END IF
! Special switches for species
ldaspecies=.FALSE.
socscalespecies=1.0
!WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/special'
!ldaSpecies = evaluateFirstBoolOnly(TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@lda'))))
!socscaleSpecies = evaluateFirstOnly(TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@socscale'))))
! Explicitely provided core configurations
coreConfigPresent = .FALSE.
......@@ -1513,10 +1506,8 @@ SUBROUTINE r_inpXML(&
hybrid%select1(:,iType)=SELECT
ENDIF
! Explicit xc functional
atoms%namex(iType) = namexSpecies
atoms%relcor(iType) = relcorSpecies
atoms%icorr(iType) = icorrSpecies
atoms%krla(iType) = krlaSpecies
xcpot%lda_atom(iType)=ldaSpecies
noco%socscale(iType)=socscaleSpecies
END IF
END DO
DEALLOCATE(loOrderList)
......
io/xml/inputSchema.h
View file @ 4addcb1c
......@@ -1177,46 +1177,83 @@ unsigned char FleurInputSchema_xsd[] = {
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......@@ -3049,4 +3086,4 @@ unsigned char FleurInputSchema_xsd[] = {
0x70, 0x6c, 0x65, 0x54, 0x79, 0x70, 0x65, 0x3e, 0x0a, 0x0a, 0x3c, 0x2f,
0x78, 0x73, 0x64, 0x3a, 0x73, 0x63, 0x68, 0x65, 0x6d, 0x61, 0x3e, 0x0a
};
unsigned int FleurInputSchema_xsd_len = 36588;
unsigned int FleurInputSchema_xsd_len = 37032;
mpi/mpi_bc_all.F90
View file @ 4addcb1c
......@@ -42,6 +42,7 @@ CONTAINS
INTEGER i(39),ierr(3)
REAL r(30)
LOGICAL l(43)
CHARACTER(len=4)::namex
! ..
! .. External Subroutines..
#ifdef CPP_MPI
......@@ -52,7 +53,7 @@ CONTAINS
i(7)=stars%ng2 ; i(8)=stars%ng3 ; i(9)=vacuum%nmz ; i(10)=vacuum%nmzxy ; i(11)=obsolete%lepr
i(12)=input%jspins ; i(13)=vacuum%nvac ; i(14)=input%itmax ; i(15)=sliceplot%kk ; i(16)=vacuum%layers
i(17)=sliceplot%nnne ; i(18)=banddos%ndir ; i(19)=stars%mx1 ; i(20)=stars%mx2 ; i(21)=stars%mx3
i(22)=atoms%n_u ; i(23) = sym%nop2 ; i(24) = sym%nsymt ; i(25) = xcpot%icorr ; i(26) = 0!xcpot%igrd
i(22)=atoms%n_u ; i(23) = sym%nop2 ; i(24) = sym%nsymt ; i(25) = 0 ; i(26) = 0!xcpot%igrd
i(27)=vacuum%nstars ; i(28)=vacuum%nstm ; i(29)=oneD%odd%nq2 ; i(30)=oneD%odd%nop
i(31)=input%gw ; i(32)=input%gw_neigd ; i(33)=hybrid%ewaldlambda ; i(34)=hybrid%lexp
i(35)=hybrid%bands1 ; i(36)=1 ; i(37)=input%imix ; i(38)=banddos%orbCompAtom
......@@ -84,12 +85,12 @@ CONTAINS
hybrid%bands1=i(35) ; input%imix=i(37)
input%gw=i(31) ; input%gw_neigd=i(32) ; hybrid%ewaldlambda=i(33) ; hybrid%lexp=i(34)
vacuum%nstars=i(27) ; vacuum%nstm=i(28) ; oneD%odd%nq2=i(29) ; oneD%odd%nop=i(30)
atoms%n_u=i(22) ; sym%nop2=i(23) ; sym%nsymt = i(24) ; xcpot%icorr=i(25) !; xcpot%igrd=i(26)
atoms%n_u=i(22) ; sym%nop2=i(23) ; sym%nsymt = i(24)
sliceplot%nnne=i(17) ; banddos%ndir=i(18) ; stars%mx1=i(19) ; stars%mx2=i(20) ; stars%mx3=i(21)
input%jspins=i(12) ; vacuum%nvac=i(13) ; input%itmax=i(14) ; sliceplot%kk=i(15) ; vacuum%layers=i(16)
stars%ng2=i(7) ; stars%ng3=i(8) ; vacuum%nmz=i(9) ; vacuum%nmzxy=i(10) ; obsolete%lepr=i(11)
atoms%ntype=i(3) ; input%isec1=i(6) ; banddos%orbCompAtom=i(38)
input%coretail_lmax=i(2) ; xcpot%krla=i(4) ; input%kcrel=i(39)
input%coretail_lmax=i(2) ; input%kcrel=i(39)
!
CALL MPI_BCAST(r,SIZE(r),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
input%minDistance=r(29) ; obsolete%chng=r(30)
......@@ -267,9 +268,16 @@ CONTAINS
END IF
!--- HF>
CALL MPI_BCAST(atoms%relcor,atoms%ntype,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%icorr,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%krla,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
IF (mpi%irank==0) THEN
namex=xcpot%get_name()
ENDIF
CALL MPI_BCAST(namex,4,MPI_CHARACTER,0,mpi%mpi_comm,ierr)
IF (mpi%irank>0) THEN
call xcpot%init(namex,i(4)==1)
allocate(xcpot%lda_atom(atoms%ntype))
ENDIF
CALL MPI_BCAST(xcpot%lda_atom,atoms%ntype,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
IF(input%l_inpXML) THEN
n = dimension%nstd*atoms%ntype
......
vgen/vmtxcg.F90
View file @ 4addcb1c
......@@ -67,7 +67,8 @@ CONTAINS
! ..
! .. Local Arrays ..
REAL vx(dimension%nspd,dimension%jspd),vxc(dimension%nspd,dimension%jspd),exc(dimension%nspd),rx(3,dimension%nspd)
! REAL vxl(dimension%nspd,dimension%jspd),vxcl(dimension%nspd,dimension%jspd),excl(dimension%nspd),divi
REAL vxcl(DIMENSION%nspd,DIMENSION%jspd),excl(DIMENSION%nspd),divi
TYPE(t_xcpot)::xcpot_tmp
REAL wt(dimension%nspd),rr2(atoms%jmtd),thet(dimension%nspd)
REAL agr(dimension%nspd),agru(dimension%nspd),agrd(dimension%nspd),g2r(dimension%nspd),g2ru(dimension%nspd)
REAL g2rd(dimension%nspd),gggr(dimension%nspd),gggru(dimension%nspd),gggrd(dimension%nspd)
......@@ -150,7 +151,10 @@ CONTAINS
& chlhdr(atoms%jmtd,0:sphhar%nlhd,dimension%jspd),chlhdrr(atoms%jmtd,0:sphhar%nlhd,dimension%jspd))
DO 200 n = n_start,atoms%ntype,n_stride
IF (xcpot%lda_atom(n))THEN
IF((.NOT.xcpot%is_name("pw91"))) CALL judft_error("Using locally LDA only possible with pw91 functional")
CALL xcpot_tmp%init("l91",.FALSE.)
ENDIF
nat=sum(atoms%neq(:n-1))+1
nd = atoms%ntypsy(nat)
......@@ -191,12 +195,12 @@ CONTAINS
!$OMP& SHARED(vr,vxr,excr,rhmn,ichsmrg,l_gga) &
!$OMP& SHARED(dimension,mpi,sphhar,atoms,rho,xcpot,input,sym,obsolete)&
!$OMP& SHARED(n,nd,ist,ixpm,nsp,nat,d_15,lwbc) &
!$OMP& SHARED(rx,wt,rr2,thet) &
!$OMP& SHARED(rx,wt,rr2,thet,xcpot_tmp) &
!$OMP& SHARED(ylh,ylht,ylhtt,ylhf,ylhff,ylhtf) &
!$OMP& SHARED(chlh,chlhdr,chlhdrr) &
!$OMP& SHARED(ierr,n_start,n_stride) &
!$OMP& PRIVATE(js,k,lh,i,rhmnm,elh,vlh) &
!$OMP& PRIVATE(vx,vxc,exc) &
!$OMP& PRIVATE(vx,vxc,exc,excl,vxcl,divi) &
!$OMP& PRIVATE(agr,agru,agrd,g2r,g2ru,g2rd,gggr,gggru,gggrd,grgru,grgrd,gzgr) &
!$OMP& PRIVATE(ch,chdr,chdt,chdf,chdrr,chdtt,chdff,chdtf,chdrt,chdrf)
ALLOCATE ( ch(dimension%nspd,dimension%jspd),chdr(dimension%nspd,dimension%jspd),chdt(dimension%nspd,dimension%jspd),&
......@@ -303,7 +307,19 @@ CONTAINS
CALL vxcallg(&
& xcpot,lwbc,input%jspins,nsp,nsp,ch,agr,agru,agrd,&
& g2r,g2ru,g2rd,gggr,gggru,gggrd,gzgr,&
& vx,vxc)!keep
& vx,vxc)
IF (xcpot%lda_atom(n)) THEN
! Use local part of pw91 for this atom
CALL vxcallg(&
xcpot_tmp,lwbc,input%jspins,nsp,nsp,ch,agr,agru,agrd,&
g2r,g2ru,g2rd,gggr,gggru,gggrd,gzgr,&
vx,vxcl)
!Mix the potentials
divi = 1.0 / (atoms%rmsh(atoms%jri(n),n) - atoms%rmsh(1,n))
vxc(:,:) = ( vxcl(:,:) * ( atoms%rmsh(atoms%jri(n),n) - atoms%rmsh(jr,n) ) +&
vxc(:,:) * ( atoms%rmsh(jr,n) - atoms%rmsh(1,n) ) ) * divi
ENDIF
IF (mpi%irank == 0) THEN
......@@ -366,13 +382,19 @@ CONTAINS
!
! calculate the ex.-cor energy density
!
CALL excallg(xcpot,lwbc,input%jspins,nsp,&
& ch,agr,agru,agrd,g2r,g2ru,g2rd,&
& gggr,gggru,gggrd,gzgr,&
& exc)!keep
ch,agr,agru,agrd,g2r,g2ru,g2rd,&
gggr,gggru,gggrd,gzgr, exc)
IF (xcpot%lda_atom(n)) THEN
! Use local part of pw91 for this atom
CALL excallg(xcpot_tmp,lwbc,input%jspins,nsp,&
ch,agr,agru,agrd,g2r,g2ru,g2rd,&
gggr,gggru,gggrd,gzgr, excl)
!Mix the potentials
exc(:) = ( excl(:) * ( atoms%rmsh(atoms%jri(n),n) - atoms%rmsh(jr,n) ) +&
exc(:) * ( atoms%rmsh(jr,n) - atoms%rmsh(1,n) ) ) * divi
ENDIF
IF (mpi%irank == 0) THEN
IF (mod(jr,10000).EQ.0)&
& WRITE (6,'(/'' 999exc''/(10d15.7))') (exc(k),k=1,nsp)
......
xc-pot/exchpbe.F
View file @ 4addcb1c
......@@ -38,7 +38,7 @@ c----------------------------------------------------------------------
REAL :: dFx_ds,d2Fx_ds2,dFx_dkF,d2Fx_dsdkF
! .. local variables ..
REAL :: um,uk,ul,exunif,fs,fss,fxpbe,p0,s2
REAL :: ul,exunif,fs,fss,fxpbe,p0,s2
REAL :: xwu,css,dxwu,ddx ! for wu-cohen
REAL, PARAMETER :: teo = 10.e0/81.e0 ! for wu-cohen
REAL, PARAMETER :: cwu = 0.0079325 ! for wu-cohen
......@@ -49,26 +49,27 @@ c----------------------------------------------------------------------
c----------------------------------------------------------------------
c uk, ul defined after [a](13) (for icorr==7)
c----------------------------------------------------------------------
IF (xcpot%is_name("pbe").OR.xcpot%is_name("wc").OR.
+ xcpot%is_name("PBEs")) THEN
uk=0.8040
ELSEIF (xcpot%is_name("rpbe")) THEN
uk=1.2450
ELSEIF (xcpot%is_name("Rpbe")) THEN ! changed to [c]
uk=0.8040
ELSEIF (xcpot%is_name("pbe0").OR.xcpot%is_name("hse")
+ .OR. xcpot%is_name("lhse").OR.xcpot%is_name("vhse")) THEN
uk=0.8040
ELSE
CALL judft_error("BUG:Wrong xcpot",calledby="exchpbe.F")
ENDIF
IF (xcpot%is_name("PBEs")) THEN ! pbe_sol
um=0.123456790123456d0
ELSE
um=0.2195149727645171e0
ENDIF
! IF (xcpot%is_name("pbe").OR.xcpot%is_name("wc").OR.
! + xcpot%is_name("PBEs")) THEN
! uk=0.8040
! ELSEIF (xcpot%is_name("rpbe")) THEN
! uk=1.2450
! ELSEIF (xcpot%is_name("Rpbe")) THEN ! changed to [c]
! uk=0.8040
! ELSEIF (xcpot%is_name("pbe0").OR.xcpot%is_name("hse")
! + .OR. xcpot%is_name("lhse").OR.xcpot%is_name("vhse")) THEN
! uk=0.8040
! ELSE
! CALL judft_error("BUG:Wrong xcpot",calledby="exchpbe.F")
! ENDIF
! IF (xcpot%is_name("PBEs")) THEN ! pbe_sol
! um=0.123456790123456d0
! ELSE
! um=0.2195149727645171e0
! ENDIF
ul=um/uk
ul=xcpot%um/xcpot%uk
c----------------------------------------------------------------------
c construct lda exchange energy density:
! e_x[unif] = -0.75 * (3/pi)^(1/3) * rho^(4/3)
......@@ -82,30 +83,25 @@ c----------------------------------------------------------------------
c----------------------------------------------------------------------
c construct pbe enhancement factor
c e_x[pbe]=e_x[unif]*fxpbe(s)
c fxpbe(s)=1+uk-uk/(1+ul*s*s) [a](13)
c fxpbe(s)=1+xcpot%uk-xcpot%uk/(1+ul*s*s) [a](13)
c----------------------------------------------------------------------
s2 = s*s
c +gu
if (xcpot%is_name("pbe").or.xcpot%is_name("rpbe")
& .or.xcpot%is_name("pbe0").or.xcpot%is_name("hse")
& .or.xcpot%is_name("lhse").or.xcpot%is_name("vhse")) then
! calculate fxpbe
p0 = 1.e0 + ul*s2
fxpbe = 1e0 + uk - uk/p0
ELSEIF (xcpot%is_name("Rpbe")) THEN
fxpbe = 1e0 + xcpot%uk - xcpot%uk/p0
IF (xcpot%is_Rpbe) THEN
p0 = exp( - ul*s2 )
fxpbe = 1e0 + uk * ( 1e0 - p0 )
ELSEIF (xcpot%is_name("wc")) THEN
fxpbe = 1e0 + xcpot%uk * ( 1e0 - p0 )
ELSEIF (xcpot%is_wc) THEN
css = 1+cwu*s2*s2
xwu = teo*s2 + (um-teo)*s2*exp(-s2) + log(css)
p0 = 1.e0 + xwu/uk
fxpbe = 1e0 + uk - uk/p0
xwu = teo*s2 + (xcpot%um-teo)*s2*exp(-s2) + log(css)
p0 = 1.e0 + xwu/xcpot%uk
fxpbe = 1e0 + xcpot%uk - xcpot%uk/p0
ENDIF
c -gu
! Mixing of short and long range components
IF (xcpot%is_name("hse")
& .or.xcpot%is_name("lhse").or.xcpot%is_name("vhse")) THEN
IF (xcpot%is_hse) THEN
! ex = (1-a)ex,SR + ex,LR
! = (1-a)ex,SR + (ex,PBE - ex,SR)
! = (fxpbe - a*fxhse)*exunif
......@@ -125,21 +121,18 @@ c find first and second derivatives of fx w.r.t s.
c fs=(1/s)*d fxpbe/ ds
c fss=d fs/ds
c----------------------------------------------------------------------
c +gu
if (xcpot%is_name("pbe").or.xcpot%is_name("rpbe")
& .or.xcpot%is_name("pbe0").or.xcpot%is_name("hse")
& .or.xcpot%is_name("lhse").or.xcpot%is_name("vhse")) then
! derivatives for the pbe part
fs = 2.e0*uk*ul/ (p0*p0)
fs = 2.e0*xcpot%uk*ul/ (p0*p0)
fss = -4.e0*ul*s*fs/p0
ELSEIF (xcpot%is_name("Rpbe")) THEN
IF (xcpot%is_Rpbe) THEN
fs = 2.e0*ul*p0
fss = -2.e0*ul*s*fs
ELSEIF (xcpot%is_name("wc")) THEN
dxwu = 2*teo + 2*(um