Commit 17ce40de authored by Matthias Redies's avatar Matthias Redies

fix build

parent d6103067
......@@ -20,12 +20,13 @@ MODULE m_constants
REAL, PARAMETER :: eVac0Default_const = -0.25
CHARACTER(len=9), PARAMETER :: version_const = 'fleur 27'
INTEGER, PARAMETER :: POTDEN_TYPE_OTHER = 0 ! POTDEN_TYPE <= 0 ==> undefined
INTEGER, PARAMETER :: POTDEN_TYPE_POTTOT = 1 ! 0 < POTDEN_TYPE <= 1000 ==> potential
INTEGER, PARAMETER :: POTDEN_TYPE_POTCOUL = 2
INTEGER, PARAMETER :: POTDEN_TYPE_POTX = 3
INTEGER, PARAMETER :: POTDEN_TYPE_POTYUK = 4
INTEGER, PARAMETER :: POTDEN_TYPE_DEN = 1001 ! 1000 < POTDEN_TYPE ==> density
INTEGER, PARAMETER :: POTDEN_TYPE_OTHER = 0 ! POTDEN_TYPE <= 0 ==> undefined
INTEGER, PARAMETER :: POTDEN_TYPE_POTTOT = 1 ! 0 < POTDEN_TYPE <= 1000 ==> potential
INTEGER, PARAMETER :: POTDEN_TYPE_POTCOUL = 2
INTEGER, PARAMETER :: POTDEN_TYPE_POTX = 3
INTEGER, PARAMETER :: POTDEN_TYPE_POTYUK = 4
INTEGER, PARAMETER :: POTDEN_TYPE_kinEnergyDen = 5
INTEGER, PARAMETER :: POTDEN_TYPE_DEN = 1001 ! 1000 < POTDEN_TYPE ==> density
CHARACTER(2),DIMENSION(0:103),PARAMETER :: namat_const=(/&
'va',' H','He','Li','Be',' B',' C',' N',' O',' F','Ne',&
......
......@@ -11,7 +11,7 @@ CONTAINS
SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
dimension,kpts,atoms,sphhar,stars,sym,&
enpara,cell,noco,vTot,results,oneD,coreSpecInput,&
archiveType,outDen)
xcpot, archiveType,outDen, kinEnergyDen)
!*****************************************************
! Charge density generator
......@@ -62,7 +62,8 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_coreSpecInput),INTENT(IN) :: coreSpecInput
TYPE(t_potden),INTENT(IN) :: vTot
TYPE(t_potden),INTENT(INOUT) :: outDen
CLASS(t_xcpot),INTENT(IN) :: xcpot
TYPE(t_potden),INTENT(INOUT) :: outDen, kinEnergyDen
!Scalar Arguments
INTEGER, INTENT (IN) :: eig_id, archiveType
......@@ -91,6 +92,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
CALL mcd%init1(banddos,dimension,input,atoms,kpts)
CALL slab%init(banddos,dimension,atoms,cell,input,kpts)
CALL orbcomp%init(input,banddos,dimension,atoms,kpts)
CALL outDen%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
IF (mpi%irank == 0) CALL openXMLElementNoAttributes('valenceDensity')
......@@ -104,6 +106,10 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
CALL cdnvalJob%init(mpi,input,kpts,noco,results,jspin,sliceplot,banddos)
CALL cdnval(eig_id,mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,stars,vacuum,dimension,&
sphhar,sym,vTot,oneD,cdnvalJob,outDen,regCharges,dos,results,moments,coreSpecInput,mcd,slab,orbcomp)
!IF(xcpot%is_MetaGGA()) THEN
!CALL bla
!ENDIF
END DO
IF (mpi%irank == 0) THEN
......
......@@ -95,7 +95,7 @@ CONTAINS
TYPE(t_coreSpecInput) :: coreSpecInput
TYPE(t_wann) :: wann
TYPE(t_potden) :: vTot, vx, vCoul, vTemp
TYPE(t_potden) :: inDen, outDen
TYPE(t_potden) :: inDen, outDen, kinEnergyDen
CLASS(t_xcpot), ALLOCATABLE :: xcpot
CLASS(t_forcetheo), ALLOCATABLE :: forcetheo
......@@ -343,10 +343,9 @@ CONTAINS
! charge density generation
CALL timestart("generation of new charge density (total)")
CALL outDen%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,POTDEN_TYPE_DEN)
outDen%iter = inDen%iter
CALL cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,DIMENSION,kpts,atoms,sphhar,stars,sym,&
enpara,cell,noco,vTot,results,oneD,coreSpecInput,archiveType,outDen)
enpara,cell,noco,vTot,results,oneD,coreSpecInput,xcpot,archiveType,outDen,kinEnergyDen)
outDen%iter = inDen%iter
IF (.FALSE.) CALL rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,dimension,&
sphhar,sym,field,vTot,oneD,noco,results)
......
......@@ -89,10 +89,10 @@ CONTAINS
END IF
!check if any potental is a MetaGGA
IF(ANY([XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA] == xc_get_family(xcpot%func_vxc_x))) THEN
IF(ANY([XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA] == xc_get_family(xcpot%vxc_func_x))) THEN
call juDFT_error("vxc_x: MetaGGA is not implemented for potentials")
ELSEIF(xcpot%func_vxc_id>0) THEN
IF(ANY([XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA] == xc_get_family(xcpot%func_vxc_c))) THEN
ELSEIF(xcpot%func_vxc_id_c>0) THEN
IF(ANY([XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA] == xc_get_family(xcpot%vxc_func_c))) THEN
call juDFT_error("vxc_x: MetaGGA is not implemented for potentials")
ENDIF
ENDIF
......
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