Commit 018e6bc4 authored by Henning Janssen's avatar Henning Janssen

Deleted old hubbard1 type

parent 4cd6f89a
......@@ -115,7 +115,6 @@ CONTAINS
TYPE(t_gfinp) :: gfinp
TYPE(t_hub1inp) :: hub1inp
TYPE(t_hub1data) :: hub1data
TYPE(t_hub1ham) :: hub1 !DELETE WHEN READY
! local scalars
INTEGER :: eig_id,archiveType, num_threads
......@@ -518,7 +517,7 @@ CONTAINS
! mix input and output densities
CALL mix_charge(field2,mpi,(iter==input%itmax.OR.judft_was_argument("-mix_io")),&
stars,atoms,sphhar,vacuum,input,&
sym,cell,noco,oneD,archiveType,xcpot,iter,inDen,outDen,results,hub1%l_runthisiter)
sym,cell,noco,oneD,archiveType,xcpot,iter,inDen,outDen,results,hub1data%l_runthisiter)
!Plots of mixed density
IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! CDN including core charge
......@@ -579,7 +578,7 @@ CONTAINS
.AND.ALL(ABS(vTot%mmpMat(:,:,atoms%n_u+1:atoms%n_u+atoms%n_hia,:)).LT.1e-12)))
hub1data%l_runthisiter = hub1data%l_runthisiter.AND.(iter < input%itmax)
!Prevent that the scf loop terminates
l_cont = l_cont.OR.hub1%l_runthisiter
l_cont = l_cont.OR.hub1data%l_runthisiter
ENDIF
CALL check_time_for_next_iteration(iter,l_cont)
END IF
......
......@@ -29,7 +29,6 @@ types/types_mpdata.f90
types/types_hybdat.f90
types/types_greensf.f90
types/types_greensfCoeffs.f90
types/types_hub1ham.f90
types/types_hub1data.f90
)
......
......@@ -32,6 +32,5 @@ MODULE m_types
USE m_types_mpdata
USE m_types_greensf
USE m_types_greensfCoeffs
USE m_types_hub1ham
USE m_types_hub1data
END MODULE m_types
MODULE m_types_hub1ham
USE m_constants
IMPLICIT NONE
PRIVATE
TYPE t_hub1ham
!Contains the information for the hubbard 1 solver
!information for the atomic hamiltonian
INTEGER :: iter
LOGICAL :: l_runthisiter !switch which determines wether Hubbard 1 will be run in the current iteration
REAL, ALLOCATABLE :: init_occ(:) !initial occupation
REAL :: beta !inverse Temperature
INTEGER :: n_exc = 2 !number of excitations considered
!Switches for args that were explicitly given and should not be calculated from DFT
LOGICAL,ALLOCATABLE :: l_soc_given(:)
LOGICAL,ALLOCATABLE :: l_ccf_given(:)
!Additional arguments to be passed on to hloc.cfg (at the moment only real)
INTEGER, ALLOCATABLE :: n_addArgs(:)
CHARACTER(len=50), ALLOCATABLE :: arg_keys(:,:)
REAL, ALLOCATABLE :: arg_vals(:,:)
!Exchange splitting
INTEGER, ALLOCATABLE :: n_exc_given(:)
REAL, ALLOCATABLE :: exc(:,:) !exchange splitting
INTEGER, ALLOCATABLE :: exc_l(:,:) !l quantum number from which the intraorbital exchange
REAL, ALLOCATABLE :: mag_mom(:,:) !magnetic moment (for exchange splitting)
REAL, ALLOCATABLE :: init_mom(:,:) !initial magnetic moment
!These are the properties calculated from DFT
REAL, ALLOCATABLE :: xi(:) !Spin-orbit coupling parameter
REAL, ALLOCATABLE :: ccf(:) !crystal field factor
REAL, ALLOCATABLE :: ccfmat(:,:,:) !crystal field splitting matrix
CONTAINS
PROCEDURE, PASS :: init => hub1_init
END TYPE t_hub1ham
PUBLIC t_hub1ham
CONTAINS
SUBROUTINE hub1_init(this,n_maxhub,n_maxargs)
IMPLICIT NONE
CLASS(t_hub1ham), INTENT(INOUT) :: this
INTEGER, INTENT(IN) :: n_maxhub !how many hubbard1 procedures can there be
INTEGER, INTENT(IN) :: n_maxargs !how many additional args can there be
this%iter = 0
this%l_runthisiter = .false.
this%beta = 100.0 !Default temperature 1/eV
ALLOCATE (this%init_occ(n_maxhub))
ALLOCATE (this%l_soc_given(n_maxhub))
ALLOCATE (this%l_ccf_given(n_maxhub))
this%l_soc_given = .false.
this%l_ccf_given = .false.
ALLOCATE (this%n_addArgs(n_maxhub))
ALLOCATE (this%arg_keys(n_maxhub,n_maxargs))
ALLOCATE (this%arg_vals(n_maxhub,n_maxargs))
this%n_addArgs = 0
ALLOCATE (this%n_exc_given(n_maxhub))
ALLOCATE (this%exc(n_maxhub,lmaxU_const-1))
ALLOCATE (this%exc_l(n_maxhub,lmaxU_const-1))
ALLOCATE (this%mag_mom(n_maxhub,lmaxU_const-1))
ALLOCATE (this%init_mom(n_maxhub,lmaxU_const-1))
this%n_exc_given = 0.0
this%exc = 0.0
this%exc_l = -1
this%mag_mom = 0.0
this%init_mom = 0.0
ALLOCATE (this%xi(n_maxhub))
ALLOCATE (this%ccf(n_maxhub))
ALLOCATE (this%ccfmat(n_maxhub,-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const))
this%xi = 0.0
this%ccf = 0.0
this%ccfmat = 0.0
END SUBROUTINE
END MODULE m_types_hub1ham
\ No newline at end of file
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