Commit 814d3287 authored by Matthias Redies's avatar Matthias Redies

make sure fleur compiles even w/o LibXC

parent 52adaa21
...@@ -24,11 +24,11 @@ CONTAINS ...@@ -24,11 +24,11 @@ CONTAINS
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT(IN) :: vr(atoms%jmtd,atoms%ntype) REAL, INTENT(IN) :: vr(atoms%jmtd,atoms%ntype)
REAL, INTENT(INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd) REAL, INTENT(INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
REAL, INTENT(INOUT) :: rhc(DIMENSION%msh,atoms%ntype,DIMENSION%jspd) REAL, INTENT(INOUT) :: rhc(DIMENSION%msh,atoms%ntype,input%jspins)
REAL, INTENT(INOUT) :: qint(atoms%ntype,DIMENSION%jspd) REAL, INTENT(INOUT) :: qint(atoms%ntype,input%jspins)
REAL, INTENT(INOUT) :: tec(atoms%ntype,DIMENSION%jspd) REAL, INTENT(INOUT) :: tec(atoms%ntype,input%jspins)
REAL, INTENT(INOUT), OPTIONAL :: EnergyDen(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd) REAL, INTENT(INOUT), OPTIONAL :: EnergyDen(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
REAL eig,fj,fl,fn,q,rad,rhos,rhs,sea,sume,t2 REAL eig,fj,fl,fn,q,rad,rhos,rhs,sea,sume,t2
......
...@@ -96,8 +96,8 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,& ...@@ -96,8 +96,8 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
CALL slab%init(banddos,dimension,atoms,cell,input,kpts) CALL slab%init(banddos,dimension,atoms,cell,input,kpts)
CALL orbcomp%init(input,banddos,dimension,atoms,kpts) CALL orbcomp%init(input,banddos,dimension,atoms,kpts)
CALL outDen%init(stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, POTDEN_TYPE_DEN) CALL outDen%init(stars, atoms, sphhar, vacuum, noco, input%jspins, POTDEN_TYPE_DEN)
CALL EnergyDen%init(stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, POTDEN_TYPE_EnergyDen) CALL EnergyDen%init(stars, atoms, sphhar, vacuum, noco, input%jspins, POTDEN_TYPE_EnergyDen)
IF (mpi%irank == 0) CALL openXMLElementNoAttributes('valenceDensity') IF (mpi%irank == 0) CALL openXMLElementNoAttributes('valenceDensity')
......
...@@ -269,9 +269,9 @@ CONTAINS ...@@ -269,9 +269,9 @@ CONTAINS
TYPE(t_gradients),OPTIONAL,INTENT(IN)::grad TYPE(t_gradients),OPTIONAL,INTENT(IN)::grad
REAL, INTENT(IN), OPTIONAL :: kinEnergyDen(:,:) REAL, INTENT(IN), OPTIONAL :: kinEnergyDen(:,:)
#ifdef CPP_LIBXC
TYPE(xc_f03_func_info_t) :: xc_info TYPE(xc_f03_func_info_t) :: xc_info
REAL :: excc(SIZE(exc)) REAL :: excc(SIZE(exc))
#ifdef CPP_LIBXC
IF (xcpot%exc_is_gga()) THEN IF (xcpot%exc_is_gga()) THEN
IF (.NOT.PRESENT(grad)) CALL judft_error("Bug: You called get_exc for a GGA potential without providing derivatives") IF (.NOT.PRESENT(grad)) CALL judft_error("Bug: You called get_exc for a GGA potential without providing derivatives")
......
...@@ -13,10 +13,11 @@ MODULE m_metagga ...@@ -13,10 +13,11 @@ MODULE m_metagga
CONTAINS CONTAINS
SUBROUTINE calc_kinEnergyDen(EnergyDen_rs, vTot_rs, den_rs, kinEnergyDen_RS) SUBROUTINE calc_kinEnergyDen(EnergyDen_rs, vTot_rs, den_rs, kinEnergyDen_RS)
#ifdef CPP_LIBXC USE m_juDFT_stop
IMPLICIT NONE IMPLICIT NONE
REAL, INTENT(in) :: den_RS(:,:), EnergyDen_RS(:,:), vTot_RS(:,:) REAL, INTENT(in) :: den_RS(:,:), EnergyDen_RS(:,:), vTot_RS(:,:)
REAL, INTENT(inout), allocatable :: kinEnergyDen_RS(:,:) REAL, INTENT(inout), allocatable :: kinEnergyDen_RS(:,:)
#ifdef CPP_LIBXC
REAL, PARAMETER :: eps = 1e-15 REAL, PARAMETER :: eps = 1e-15
!implicit allocation !implicit allocation
...@@ -28,7 +29,6 @@ CONTAINS ...@@ -28,7 +29,6 @@ CONTAINS
endif endif
#else #else
USE m_juDFT_stop
CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure") CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure")
#endif #endif
END SUBROUTINE calc_kinEnergyDen END SUBROUTINE calc_kinEnergyDen
......
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