Skip to content

GitLab

fleur
fleur
Commit febc6cfd authored by Gregor Michalicek's avatar Gregor Michalicek
Browse files
Options

Some more cleanup in eig66 routines

parent edb402d8
Hide whitespace changes
Inline Side-by-side
Showing with 18 additions and 34 deletions
diagonalization/chase_diag.F90
View file @ febc6cfd
......@@ -38,7 +38,7 @@ IMPLICIT NONE
CONTAINS
SUBROUTINE init_chase(mpi,dimension,atoms,kpts,noco,vacuum,l_real)
SUBROUTINE init_chase(mpi,dimension,atoms,kpts,noco,l_real)
USE m_types
USE m_types_mpi
......@@ -52,7 +52,6 @@ IMPLICIT NONE
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_noco), INTENT(IN) :: noco
TYPE(t_vacuum), INTENT(IN) :: vacuum
LOGICAL, INTENT(IN) :: l_real
......@@ -62,9 +61,7 @@ IMPLICIT NONE
nevd = min(dimension%neigd,dimension%nvd+atoms%nlotot)
nexd = min(max(nevd/4, 45),dimension%nvd+atoms%nlotot-nevd) !dimensioning for workspace
chase_eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,nevd+nexd,kpts%nkpt,DIMENSION%jspd,atoms%lmaxd,&
atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,&
mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=DIMENSION%nstd,&
nsld=atoms%nat,nat=atoms%nat)
atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
END IF
END SUBROUTINE init_chase
......
eigen/eigen.F90
View file @ febc6cfd
......@@ -115,11 +115,8 @@ CONTAINS
!IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber '/),(/iter,v%iter/),&
! RESHAPE((/19,13,5,5/),(/2,2/)))
eig_id=open_eig(&
mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,DIMENSION%jspd,atoms%lmaxd,&
atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,&
mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=DIMENSION%nstd,&
nsld=atoms%nat,nat=atoms%nat)
eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,DIMENSION%jspd,atoms%lmaxd,&
atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
!---> set up and solve the eigenvalue problem
!---> loop over spins
......
hybrid/hybrid.F90
View file @ febc6cfd
MODULE m_calc_hybrid
USE m_judft
CONTAINS
SUBROUTINE calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,cell,vacuum,oneD,results,sym,xcpot,v,it )
SUBROUTINE calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,cell,oneD,results,sym,xcpot,v,it )
USE m_types
USE m_mixedbasis
USE m_coulombmatrix
......@@ -17,7 +17,6 @@ CONTAINS
TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_hybrid),INTENT(INOUT) :: hybrid
TYPE(t_input),INTENT(IN) :: input
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_results),INTENT(INOUT):: results
TYPE(t_sym),INTENT(IN) :: sym
......@@ -99,11 +98,8 @@ CONTAINS
CALL timestart("Preparation for Hybrid functionals")
CALL juDFT_WARN ("Hybrid functionals not working in this version")
eig_id=open_eig(&
mpi%mpi_comm,dimension%nbasfcn,dimension%neigd,kpts%nkpt,dimension%jspd,atoms%lmaxd,atoms%nlod,atoms%ntype,atoms%nlotot&
,noco%l_noco,.FALSE.,sym%invs.AND..NOT.noco%l_noco,noco%l_soc,.FALSE.,&
mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=DIMENSION%nstd,&
nsld=atoms%nat,nat=atoms%nat)
eig_id=open_eig(mpi%mpi_comm,dimension%nbasfcn,dimension%neigd,kpts%nkpt,dimension%jspd,atoms%lmaxd,atoms%nlod,&
atoms%ntype,atoms%nlotot,noco%l_noco,.FALSE.,sym%invs.AND..NOT.noco%l_noco,noco%l_soc,.FALSE.,mpi%n_size)
!construct the mixed-basis
CALL timestart("generation of mixed basis")
......
io/eig66_da.F90
View file @ febc6cfd
......@@ -34,11 +34,10 @@ CONTAINS
END SELECT
END SUBROUTINE priv_find_data
SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,create,l_real,l_soc,filename,layers,nstars,ncored,nsld,nat)
SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,create,l_real,l_soc,filename)
INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
LOGICAL, INTENT(IN) :: create,l_real,l_soc
CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
!locals
LOGICAL :: l_file
INTEGER :: i1,recl_z,recl_eig
......
io/eig66_hdf.F90
View file @ febc6cfd
......@@ -57,7 +57,7 @@ CONTAINS
END SELECT
END SUBROUTINE priv_find_data
!----------------------------------------------------------------------
SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,create,l_real,l_soc,nlotot,readonly,filename,layers,nstars,ncored,nsld,nat)
SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,create,l_real,l_soc,nlotot,readonly,filename)
!*****************************************************************
! opens hdf-file for eigenvectors+values
......@@ -68,7 +68,6 @@ CONTAINS
INTEGER, INTENT(IN) :: nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
LOGICAL, INTENT(IN) :: create,readonly,l_real,l_soc
CHARACTER(LEN=*),OPTIONAL :: filename
INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
#ifdef CPP_HDF
......
io/eig66_io.F90
View file @ febc6cfd
......@@ -16,8 +16,7 @@ MODULE m_eig66_io
CONTAINS
FUNCTION open_eig(mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,&
l_noco,l_create,l_real,l_soc,l_readonly,n_size,mode_in,&
filename,layers,nstars,ncored,nsld,nat)&
l_noco,l_create,l_real,l_soc,l_readonly,n_size,mode_in,filename)&
RESULT(id)
USE m_eig66_hdf,ONLY:open_eig_hdf=>open_eig
USE m_eig66_DA ,ONLY:open_eig_DA=>open_eig
......@@ -28,7 +27,6 @@ CONTAINS
LOGICAL,INTENT(IN) :: l_noco,l_readonly,l_create,l_real,l_soc
INTEGER,INTENT(IN),OPTIONAL :: n_size,mode_in
CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
INTEGER:: id,mode
INTEGER:: neig_local,isize,err
......@@ -72,13 +70,13 @@ CONTAINS
CALL timestart("Open file/memory for IO of eig66")
SELECT CASE (eig66_data_mode(id))
CASE (DA_mode)
CALL open_eig_DA(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,nlotot,l_create,l_real,l_soc,filename,layers,nstars,ncored,nsld,nat)
CALL open_eig_DA(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,nlotot,l_create,l_real,l_soc,filename)
CASE (hdf_mode)
CALL open_eig_HDF(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_readonly,filename,layers,nstars,ncored,nsld,nat)
CALL open_eig_HDF(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_readonly,filename)
CASE (mem_mode)
CALL open_eig_MEM(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,filename,layers,nstars,ncored,nsld,nat)
CALL open_eig_MEM(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,filename)
CASE (mpi_mode)
CALL open_eig_MPI(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,n_size,filename,layers,nstars,ncored,nsld,nat)
CALL open_eig_MPI(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,n_size,filename)
CASE DEFAULT
CALL juDFT_error("Invalid IO-mode in eig66_io")
END SELECT
......
io/eig66_mem.F90
View file @ febc6cfd
......@@ -25,11 +25,10 @@ CONTAINS
END SELECT
END SUBROUTINE priv_find_data
SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,filename,layers,nstars,ncored,nsld,nat)
SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,filename)
INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
LOGICAL, INTENT(IN) :: l_noco,l_create,l_real,l_soc
CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
!locals
INTEGER:: length
TYPE(t_data_mem),POINTER:: d
......
io/eig66_mpi.F90
View file @ febc6cfd
......@@ -25,14 +25,13 @@ CONTAINS
END SUBROUTINE priv_find_data
SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,create,l_real,l_soc,nlotot,l_noco,n_size_opt,filename,layers,nstars,ncored,nsld,nat)
SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,create,l_real,l_soc,nlotot,l_noco,n_size_opt,filename)
USE,INTRINSIC::iso_c_binding
IMPLICIT NONE
INTEGER, INTENT(IN) :: id,mpi_comm,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
LOGICAL, INTENT(IN) :: l_noco,create,l_real,l_soc
INTEGER,INTENT(IN),OPTIONAL:: n_size_opt
CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
#ifdef CPP_MPI
INTEGER:: isize,e,slot_size,local_slots
INTEGER,PARAMETER::mcored=27 !there should not be more that 27 core states
......
main/fleur.F90
View file @ febc6cfd
......@@ -135,7 +135,7 @@ CONTAINS
!-Wannier
#ifdef CPP_CHASE
CALL init_chase(mpi,dimension,atoms,kpts,noco,vacuum,sym%invs.AND..NOT.noco%l_noco)
CALL init_chase(mpi,dimension,atoms,kpts,noco,sym%invs.AND..NOT.noco%l_noco)
#endif
it = 0
......@@ -215,7 +215,7 @@ CONTAINS
SELECT TYPE(xcpot)
TYPE IS(t_xcpot_inbuild)
CALL calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,&
cell,vacuum,oneD,results,sym,xcpot,vTot,it)
cell,oneD,results,sym,xcpot,vTot,it)
END SELECT
ENDIF
!#endif
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment