Commit 18c63441 authored by Daniel Wortmann's avatar Daniel Wortmann

Removed obsolete datatype

parent ff27e704
......@@ -18,7 +18,7 @@ CONTAINS
!>
!> The matrices generated and diagonalized here are of type m_mat as defined in m_types_mat.
!>@author D. Wortmann
SUBROUTINE eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,sym,kpts,DIMENSION,vacuum,input,&
SUBROUTINE eigen(mpi,stars,sphhar,atoms,xcpot,sym,kpts,DIMENSION,vacuum,input,&
cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,results,inden,v,vx)
#include"cpp_double.h"
......@@ -51,7 +51,6 @@ CONTAINS
TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_hybrid),INTENT(INOUT) :: hybrid
TYPE(t_enpara),INTENT(INOUT) :: enpara
TYPE(t_obsolete),INTENT(IN) :: obsolete
TYPE(t_input),INTENT(IN) :: input
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_noco),INTENT(IN) :: noco
......
......@@ -21,7 +21,7 @@ MODULE m_eigenso
!
CONTAINS
SUBROUTINE eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
obsolete,sym,cell,noco,input,kpts,oneD,vTot,enpara,results)
sym,cell,noco,input,kpts,oneD,vTot,enpara,results)
USE m_types
USE m_eig66_io, ONLY : read_eig,write_eig
......@@ -36,7 +36,6 @@ CONTAINS
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_dimension),INTENT(IN) :: DIMENSION
TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_obsolete),INTENT(IN) :: obsolete
TYPE(t_input),INTENT(IN) :: input
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_noco),INTENT(IN) :: noco
......
......@@ -7,7 +7,7 @@ MODULE m_fermie
! or fermi-function p.kurz
!----------------------------------------------------------------------
CONTAINS
SUBROUTINE fermie(eig_id, mpi,kpts,obsolete,&
SUBROUTINE fermie(eig_id, mpi,kpts,&
input, noco,e_min,cell,results)
!---------------------------------------------------f--------------------
......@@ -41,7 +41,6 @@ CONTAINS
IMPLICIT NONE
TYPE(t_results),INTENT(INOUT) :: results
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_obsolete),INTENT(IN) :: obsolete
TYPE(t_input),INTENT(IN) :: input
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_cell),INTENT(IN) :: cell
......
......@@ -79,7 +79,6 @@ CONTAINS
TYPE(t_vacuum) :: vacuum_temp
TYPE(t_sliceplot) :: sliceplot_temp
TYPE(t_banddos) :: banddos_temp
TYPE(t_obsolete) :: obsolete_temp
TYPE(t_enpara) :: enpara_temp
CLASS(t_xcpot),ALLOCATABLE :: xcpot_temp
TYPE(t_results) :: results_temp
......@@ -207,7 +206,7 @@ CONTAINS
ALLOCATE(xmlElectronStates(1,1),xmlPrintCoreStates(1,1))
ALLOCATE(xmlCoreOccs(1,1,1))
CALL initWannierDefaults(wann_temp)
CALL r_inpXML(atoms_temp,obsolete_temp,vacuum_temp,input_temp,stars_temp,sliceplot_temp,&
CALL r_inpXML(atoms_temp,vacuum_temp,input_temp,stars_temp,sliceplot_temp,&
banddos_temp,dimension_temp,forcetheo,field,cell_temp,sym_temp,xcpot_temp,noco_temp,&
oneD_temp,hybrid_temp,kpts_temp,enpara_temp,coreSpecInput_temp,wann_temp,noel_temp,&
namex_temp,relcor_temp,a1_temp,a2_temp,a3_temp,dtild_temp,xmlElectronStates,&
......@@ -219,7 +218,7 @@ CONTAINS
input_temp%gw_neigd = dimension_temp%neigd
div(:) = MIN(kpts_temp%nkpt3(:),1)
stars_temp%gmax = stars_temp%gmaxInit
CALL w_inpXML(atoms_new,obsolete_temp,vacuum_temp,input_temp,stars_temp,sliceplot_temp,forcetheo,&
CALL w_inpXML(atoms_new,vacuum_temp,input_temp,stars_temp,sliceplot_temp,forcetheo,&
banddos_temp,cell_temp,sym_temp,xcpot_temp,noco_temp,oneD_temp,hybrid_temp,&
kpts_temp,kpts_temp%nkpt3,kpts_temp%l_gamma,noel_temp,namex_temp,relcor_temp,a1_temp,a2_temp,a3_temp,&
dtild_temp,input_temp%comment,xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
......
......@@ -276,7 +276,7 @@ SUBROUTINE exchange_valence_hf(nk,kpts,nkpt_EIBZ,sym,atoms,hybrid,cell,dimension
IF (mat_ex%l_real) THEN
#ifdef CPP_IRAPPROX
CALL wavefproducts_inv(1,hybdat,dimension,input,jsp,atoms,lapw,obsolete,kpts,nk,ikpt0,&
CALL wavefproducts_inv(1,hybdat,dimension,input,jsp,atoms,lapw,kpts,nk,ikpt0,&
mnobd,hybrid,parent,cell,sym,noco,nkqpt,cprod_vv)
#else
CALL wavefproducts_inv5(1,hybrid%nbands(nk),ibando,ibando+psize-1,dimension,input,jsp,atoms,&
......
......@@ -190,7 +190,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
IF (xcpot%is_name("hse").OR.xcpot%is_name("vhse")) THEN
#ifdef CPP_NEVER
CALL exchange_vccvHSE(nk,atoms,hybrid,hybdat,dimension,jsp,lapw,nsymop,nsest,indx_sest,mpi,a_ex,results,mat_ex%core)
CALL exchange_ccccHSE(nk,obsolete,atoms,hybdat,ncstd,kpts(:,nk),sym,a_ex,mpi,results%core)
CALL exchange_ccccHSE(nk,atoms,hybdat,ncstd,kpts(:,nk),sym,a_ex,mpi,results%core)
#endif
STOP "HSE not implemented in hsfock"
ELSE
......
......@@ -18,7 +18,7 @@ CONTAINS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
dimension,cell,sym,xcpot,noco,oneD,hybrid,&
kpts,enpara,sphhar,mpi,obsolete)
kpts,enpara,sphhar,mpi)
USE m_types
......@@ -41,7 +41,6 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
TYPE(t_dimension),INTENT(INOUT) :: dimension
TYPE(t_enpara), INTENT(INOUT) :: enpara
TYPE(t_sphhar), INTENT(INOUT) :: sphhar
TYPE(t_obsolete), INTENT(INOUT) :: obsolete
#ifdef CPP_MPI
INCLUDE 'mpif.h'
......@@ -96,7 +95,6 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
CALL MPI_BCAST(oneD%odd%n2d,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(oneD%odd%nop,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(oneD%odd%nn2d,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
!CALL MPI_BCAST(obsolete%nwdd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
DO n=1,atoms%ntype
CALL atoms%econf(n)%broadcast(mpi%mpi_comm)
......
SUBROUTINE parawrite(&
& sym,stars,atoms,sphhar,dimension,vacuum,obsolete,&
& sym,stars,atoms,sphhar,dimension,vacuum,&
& kpts,oneD,input)
USE m_types
......@@ -10,7 +10,6 @@
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_dimension),INTENT(IN) :: dimension
TYPE(t_vacuum),INTENT(INOUT) :: vacuum
TYPE(t_obsolete),INTENT(IN) :: obsolete
TYPE(t_kpts),INTENT(IN) :: kpts
TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_input),INTENT(IN) :: input
......
......@@ -8,7 +8,7 @@ MODULE m_postprocessInput
CONTAINS
SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts,&
SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,kpts,&
oneD,hybrid,cell,banddos,sliceplot,xcpot,forcetheo,&
noco,DIMENSION,enpara,sphhar,l_opti,noel,l_kpts)
......@@ -49,7 +49,6 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
TYPE(t_stars), INTENT(INOUT) :: stars
TYPE(t_atoms), INTENT(INOUT) :: atoms
TYPE(t_vacuum), INTENT(INOUT) :: vacuum
TYPE(t_obsolete), INTENT(INOUT) :: obsolete
TYPE(t_kpts), INTENT(INOUT) :: kpts
TYPE(t_oneD), INTENT(INOUT) :: oneD
TYPE(t_hybrid), INTENT(INOUT) :: hybrid
......@@ -263,7 +262,6 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
dimension%neigd = dimension%nvd + atoms%nlotot
END IF
obsolete%lepr = 0
IF (noco%l_noco) dimension%neigd = 2*dimension%neigd
......
wortmann@mb-wortmann.68050
\ No newline at end of file
......@@ -70,7 +70,6 @@
REAL scpos ,zc
TYPE(t_banddos)::banddos
TYPE(t_obsolete)::obsolete
TYPE(t_sliceplot)::sliceplot
TYPE(t_oneD)::oneD
TYPE(t_stars)::stars
......@@ -143,12 +142,12 @@
sliceplot%slice= .false. ; input%swsp = .false.
input%lflip= .false. ; banddos%vacdos= .false. ; input%integ = .false.
sliceplot%iplot= .false. ; input%score = .false. ; sliceplot%plpot = .false.
input%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false.
input%pallst = .false. ; vacuum%starcoeff = .false.
input%strho = .false. ; input%l_f = .false. ; atoms%l_geo(:) = .true.
noco%l_noco = noco%l_ss ; input%jspins = 1
input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05
input%preconditioning_param = 0.0 ; input%minDistance = 1.0e-5
input%spinf = 2.0 ; obsolete%lepr = 0 ; input%coretail_lmax = 0
input%spinf = 2.0 ; input%coretail_lmax = 0
sliceplot%kk = 0 ; sliceplot%nnne = 0 ; vacuum%nstars = 0 ; vacuum%nstm = 0
nu = 5 ; vacuum%layerd = 1 ; iofile = 6
ALLOCATE(vacuum%izlay(vacuum%layerd,2))
......@@ -336,8 +335,8 @@
!
CALL lapw_input(&
& infh,nline,xl_buffer,bfh,buffer,&
& input%jspins,input%kcrel,obsolete%ndvgrd,kpts%nkpt,div,kpts%kPointDensity,&
& input%frcor,input%ctail,obsolete%chng,input%tria,input%rkmax,stars%gmax,xcpot%gmaxxc,&
& input%jspins,input%kcrel,kpts%nkpt,div,kpts%kPointDensity,&
& input%frcor,input%ctail,input%tria,input%rkmax,stars%gmax,xcpot%gmaxxc,&
& vacuum%dvac,dtild,input%tkb,namex,relcor)
stars%gmaxInit = stars%gmax
......@@ -468,7 +467,7 @@
filename = 'inp.xml'
CALL w_inpXML(&
& atoms,obsolete,vacuum,input,stars,sliceplot,forcetheo,banddos,&
& atoms,vacuum,input,stars,sliceplot,forcetheo,banddos,&
& cell,sym,xcpot,noco,oneD,hybrid,kpts,div,l_gamma,&
& noel,namex,relcor,a1Temp,a2Temp,a3Temp,dtild,input%comment,&
& xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
......
......@@ -14,7 +14,7 @@ MODULE m_rinpXML
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CONTAINS
SUBROUTINE r_inpXML(&
atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,forcetheo,field,&
atoms,vacuum,input,stars,sliceplot,banddos,DIMENSION,forcetheo,field,&
cell,sym,xcpot,noco,oneD,hybrid,kpts,enpara,coreSpecInput,wann,&
noel,namex,relcor,a1,a2,a3,dtild,&
l_kpts)
......@@ -46,7 +46,6 @@ CONTAINS
TYPE(t_stars),INTENT(INOUT) :: stars
TYPE(t_atoms),INTENT(INOUT) :: atoms
TYPE(t_vacuum),INTENT(INOUT) :: vacuum
TYPE(t_obsolete),INTENT(INOUT) :: obsolete
TYPE(t_kpts),INTENT(INOUT) :: kpts
TYPE(t_oneD),INTENT(INOUT) :: oneD
TYPE(t_hybrid),INTENT(INOUT) :: hybrid
......@@ -1242,16 +1241,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
ALLOCATE(hybrid%lcutm1(atoms%ntype),hybrid%lcutwf(atoms%ntype),hybrid%select1(4,atoms%ntype))
obsolete%lwb=.FALSE.
IF (xcpot%needs_grad()) THEN
obsolete%ndvgrd=6
obsolete%chng=-0.1e-11
END IF
IF (xcpot%needs_grad()) THEN
obsolete%ndvgrd = MAX(obsolete%ndvgrd,3)
END IF
hybrid%gcutm1 = input%rkmax - 0.5
hybrid%tolerance1 = 1.0e-4
hybrid%ewaldlambda = 3
......
......@@ -4,7 +4,7 @@ IMPLICIT NONE
CONTAINS
SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,kpts,&
oneD,hybrid,cell,banddos,sliceplot,xcpot,&
noco,dimension,enpara,sphhar)
......@@ -17,7 +17,6 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
TYPE(t_stars), INTENT(IN) :: stars
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_vacuum), INTENT(IN) :: vacuum
TYPE(t_obsolete), INTENT(IN) :: obsolete
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_oneD), INTENT(IN) :: oneD
TYPE(t_hybrid), INTENT(IN) :: hybrid
......
......@@ -86,7 +86,6 @@ CONTAINS
TYPE(t_vacuum) :: vacuum
TYPE(t_sliceplot) :: sliceplot
TYPE(t_banddos) :: banddos
TYPE(t_obsolete) :: obsolete
TYPE(t_enpara) :: enpara
TYPE(t_results) :: results
TYPE(t_kpts) :: kpts
......@@ -114,7 +113,7 @@ CONTAINS
CALL timestart("Initialization")
CALL fleur_init(mpi,input,field,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,sliceplot,&
banddos,obsolete,enpara,xcpot,results,kpts,hybrid,oneD,coreSpecInput,wann,l_opti)
banddos,enpara,xcpot,results,kpts,hybrid,oneD,coreSpecInput,wann,l_opti)
CALL timestop("Initialization")
IF ( ( input%preconditioning_param /= 0 ) .AND. oneD%odi%d1 ) THEN
......@@ -122,7 +121,7 @@ CONTAINS
END IF
IF (l_opti) CALL optional(mpi,atoms,sphhar,vacuum,dimension,&
stars,input,sym,cell,sliceplot,obsolete,xcpot,noco,oneD)
stars,input,sym,cell,sliceplot,xcpot,noco,oneD)
IF (input%l_wann.AND.(mpi%irank==0).AND.(.NOT.wann%l_bs_comf)) THEN
IF(mpi%isize.NE.1) CALL juDFT_error('No Wannier+MPI at the moment',calledby = 'fleur')
......@@ -233,7 +232,7 @@ CONTAINS
CALL timestart("generation of potential")
CALL vgen(hybrid,field,input,xcpot,DIMENSION,atoms,sphhar,stars,vacuum,sym,&
obsolete,cell,oneD,sliceplot,mpi,results,noco,EnergyDen,inDen,vTot,vx,vCoul)
cell,oneD,sliceplot,mpi,results,noco,EnergyDen,inDen,vTot,vx,vCoul)
CALL timestop("generation of potential")
#ifdef CPP_MPI
......@@ -249,7 +248,7 @@ CONTAINS
CALL timestart("Updating energy parameters")
CALL enpara%update(mpi,atoms,vacuum,input,vToT)
CALL timestop("Updating energy parameters")
CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,sym,kpts,DIMENSION,vacuum,input,&
CALL eigen(mpi,stars,sphhar,atoms,xcpot,sym,kpts,DIMENSION,vacuum,input,&
cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,results,inDen,vTemp,vx)
vTot%mmpMat = vTemp%mmpMat
!!$ eig_idList(pc) = eig_id
......@@ -275,7 +274,7 @@ CONTAINS
! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
IF (noco%l_soc.AND..NOT.noco%l_noco) &
CALL eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
obsolete,sym,cell,noco,input,kpts, oneD,vTot,enpara,results)
sym,cell,noco,input,kpts, oneD,vTot,enpara,results)
CALL timestop("gen. of hamil. and diag. (total)")
#ifdef CPP_MPI
......@@ -289,12 +288,12 @@ CONTAINS
IF (noco%l_soc.AND.(.NOT.noco%l_noco)) THEN
input%zelec = input%zelec*2
CALL fermie(eig_id,mpi,kpts,obsolete,input,noco,enpara%epara_min,cell,results)
CALL fermie(eig_id,mpi,kpts,input,noco,enpara%epara_min,cell,results)
results%seigscv = results%seigscv/2
results%ts = results%ts/2
input%zelec = input%zelec/2
ELSE
CALL fermie(eig_id,mpi,kpts,obsolete,input,noco,enpara%epara_min,cell,results)
CALL fermie(eig_id,mpi,kpts,input,noco,enpara%epara_min,cell,results)
ENDIF
CALL timestop("determination of fermi energy")
......@@ -379,12 +378,12 @@ CONTAINS
!!$ !----> output potential and potential difference
!!$ IF (obsolete%disp) THEN
!!$ IF (disp) THEN
!!$ reap = .FALSE.
!!$ input%total = .FALSE.
!!$ CALL timestart("generation of potential (total)")
!!$ CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,sym,&
!!$ obsolete,cell,oneD,sliceplot,mpi, results,noco,outDen,inDenRot,vTot,vx,vCoul)
!!$ cell,oneD,sliceplot,mpi, results,noco,outDen,inDenRot,vTot,vx,vCoul)
!!$ CALL timestop("generation of potential (total)")
!!$
!!$ CALL potdis(stars,vacuum,atoms,sphhar, input,cell,sym)
......
......@@ -8,7 +8,7 @@
CONTAINS
SUBROUTINE fleur_init(mpi,&
input,field,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
sliceplot,banddos,obsolete,enpara,xcpot,results,kpts,hybrid,&
sliceplot,banddos,enpara,xcpot,results,kpts,hybrid,&
oneD,coreSpecInput,wann,l_opti)
USE m_types
USE m_judft
......@@ -60,7 +60,6 @@
TYPE(t_vacuum) ,INTENT(OUT):: vacuum
TYPE(t_sliceplot),INTENT(OUT):: sliceplot
TYPE(t_banddos) ,INTENT(OUT):: banddos
TYPE(t_obsolete) ,INTENT(OUT):: obsolete
TYPE(t_enpara) ,INTENT(OUT):: enpara
CLASS(t_xcpot),ALLOCATABLE,INTENT(OUT):: xcpot
TYPE(t_results) ,INTENT(OUT):: results
......@@ -175,7 +174,7 @@
a2 = 0.0
a3 = 0.0
CALL r_inpXML(&
atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,forcetheo,field,&
atoms,vacuum,input,stars,sliceplot,banddos,DIMENSION,forcetheo,field,&
cell,sym,xcpot,noco,oneD,hybrid,kpts,enpara,coreSpecInput,wann,&
noel,namex,relcor,a1,a2,a3,dtild,&
l_kpts)
......@@ -188,7 +187,7 @@
#endif
CALL timestart("postprocessInput")
CALL postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts,&
CALL postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,kpts,&
oneD,hybrid,cell,banddos,sliceplot,xcpot,forcetheo,&
noco,dimension,enpara,sphhar,l_opti,noel,l_kpts)
CALL timestop("postprocessInput")
......@@ -212,14 +211,14 @@
#ifdef CPP_MPI
CALL initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
DIMENSION,cell,sym,xcpot,noco,oneD,hybrid,&
kpts,enpara,sphhar,mpi,obsolete)
kpts,enpara,sphhar,mpi)
#endif
ELSE ! else branch of "IF (input%l_inpXML) THEN"
CALL fleur_init_old(mpi,&
input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
sliceplot,banddos,obsolete,enpara,xcpot,kpts,hybrid,&
sliceplot,banddos,enpara,xcpot,kpts,hybrid,&
oneD,coreSpecInput,l_opti)
END IF ! end of else branch of "IF (input%l_inpXML) THEN"
!
......@@ -274,7 +273,7 @@
ALLOCATE (stars%igq2_fft(0:stars%kq1_fft*stars%kq2_fft-1))
#ifdef CPP_MPI
CALL mpi_bc_all(&
& mpi,stars,sphhar,atoms,obsolete,&
& mpi,stars,sphhar,atoms,&
& sym,kpts,DIMENSION,input,field,&
& banddos,sliceplot,vacuum,cell,enpara,&
& noco,oneD,hybrid)
......@@ -488,7 +487,7 @@
END IF
IF (mpi%irank.EQ.0) THEN
CALL writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
CALL writeOutParameters(mpi,input,sym,stars,atoms,vacuum,kpts,&
oneD,hybrid,cell,banddos,sliceplot,xcpot,&
noco,dimension,enpara,sphhar)
CALL fleur_info(kpts)
......
......@@ -7,7 +7,7 @@ MODULE m_optional
USE m_juDFT
CONTAINS
SUBROUTINE OPTIONAL(mpi, atoms,sphhar,vacuum,DIMENSION,&
stars,input,sym, cell, sliceplot,obsolete, xcpot, noco, oneD)
stars,input,sym, cell, sliceplot, xcpot, noco, oneD)
!
!----------------------------------------
! this routine is called by: fleur.F90
......@@ -72,7 +72,6 @@ CONTAINS
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_dimension),INTENT(IN):: DIMENSION
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_obsolete),INTENT(IN) :: obsolete
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_oneD),INTENT(IN) :: oneD
......@@ -134,7 +133,7 @@ CONTAINS
!
CALL timestart("generation of start-density")
CALL stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
input,cell,xcpot,obsolete,noco,oneD)
input,cell,xcpot,noco,oneD)
!
input%total=strho
CALL timestop("generation of start-density")
......
......@@ -20,7 +20,7 @@ CONTAINS
!! TE_EXC : charge density-ex-corr.energy density integral
SUBROUTINE vgen(hybrid,field,input,xcpot,DIMENSION,atoms,sphhar,stars,vacuum,sym,&
obsolete,cell,oneD,sliceplot,mpi,results,noco,EnergyDen,den,vTot,vx,vCoul)
cell,oneD,sliceplot,mpi,results,noco,EnergyDen,den,vTot,vx,vCoul)
USE m_types
USE m_rotate_int_den_to_local
......@@ -40,7 +40,6 @@ CONTAINS
TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_dimension), INTENT(IN) :: dimension
TYPE(t_oneD), INTENT(IN) :: oneD
TYPE(t_obsolete), INTENT(IN) :: obsolete
TYPE(t_sliceplot), INTENT(IN) :: sliceplot
TYPE(t_input), INTENT(IN) :: input
TYPE(t_field), INTENT(INOUT) :: field !efield can be modified
......@@ -90,7 +89,7 @@ CONTAINS
ENDIF
CALL vgen_xcpot(hybrid,input,xcpot,dimension,atoms,sphhar,stars,vacuum,sym,&
obsolete,cell,oneD,sliceplot,mpi,noco,den,denRot,EnergyDen,vTot,vx,results)
cell,oneD,sliceplot,mpi,noco,den,denRot,EnergyDen,vTot,vx,results)
!ToDo, check if this is needed for more potentials as well...
CALL vgen_finalize(atoms,stars,vacuum,sym,noco,input,sphhar,vTot,vCoul,denRot)
......
......@@ -7,7 +7,7 @@
MODULE m_mpi_bc_all
CONTAINS
SUBROUTINE mpi_bc_all(&
mpi,stars,sphhar,atoms,obsolete,sym,&
mpi,stars,sphhar,atoms,sym,&
kpts,DIMENSION,input,field,banddos,sliceplot,&
vacuum,cell,enpara,noco,oneD,&
hybrid)
......@@ -21,7 +21,6 @@ CONTAINS
TYPE(t_oneD),INTENT(INOUT) :: oneD
TYPE(t_hybrid),INTENT(INOUT) :: hybrid
TYPE(t_enpara),INTENT(INOUT) :: enpara
TYPE(t_obsolete),INTENT(INOUT) :: obsolete
TYPE(t_banddos),INTENT(INOUT) :: banddos
TYPE(t_sliceplot),INTENT(INOUT) :: sliceplot
TYPE(t_input),INTENT(INOUT) :: input
......@@ -50,7 +49,7 @@ CONTAINS
IF (mpi%irank.EQ.0) THEN
i(1)=1 ; i(2)=input%coretail_lmax;i(3)=atoms%ntype ; i(5)=1
i(7)=stars%ng2 ; i(8)=stars%ng3 ; i(9)=vacuum%nmz ; i(10)=vacuum%nmzxy ; i(11)=obsolete%lepr
i(7)=stars%ng2 ; i(8)=stars%ng3 ; i(9)=vacuum%nmz ; i(10)=vacuum%nmzxy
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) = stars%kimax ; i(26) = stars%kimax2
......@@ -66,7 +65,7 @@ CONTAINS
r(19)=cell%volint ; r(20)=hybrid%gcutm1 ; r(21)=hybrid%tolerance1 ; r(22)=0.0
r(23)=0.0 ; r(24)=input%delgau ; r(25)=input%tkb ; r(26)=field%efield%vslope
r(27)=0.0 ; r(28)=0.0!r(27)=aMix_VHSE() ; r(28)=omega_VHSE()
r(29)=input%minDistance ; r(30)=obsolete%chng ; r(31)=input%ldauMixParam ; r(32)=input%ldauSpinf
r(29)=input%minDistance ; r(31)=input%ldauMixParam ; r(32)=input%ldauSpinf
r(33)=banddos%e_mcd_lo ; r(34)=banddos%e_mcd_up
l(1)=input%eonly ; l(2)=input%l_useapw ; l(3)=input%secvar ; l(4)=sym%zrfs ; l(5)=input%film
......@@ -89,13 +88,13 @@ CONTAINS
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)
stars%ng2=i(7) ; stars%ng3=i(8) ; vacuum%nmz=i(9) ; vacuum%nmzxy=i(10)
atoms%ntype=i(3) ; banddos%orbCompAtom=i(38);banddos%s_cell_x=i(40);banddos%s_cell_y=i(41);banddos%s_cell_z=i(42)
input%coretail_lmax=i(2) ; input%kcrel=i(39)
stars%kimax=i(25);stars%kimax2=i(26)
!
CALL MPI_BCAST(r,SIZE(r),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
input%minDistance=r(29) ; obsolete%chng=r(30)
input%minDistance=r(29)
input%delgau=r(24) ; input%tkb=r(25) ; field%efield%vslope=r(26)
cell%volint=r(19) ; hybrid%gcutm1=r(20) ; hybrid%tolerance1=r(21)
input%sigma=r(15) ; field%efield%zsigma=r(16); noco%mix_b=r(17); cell%vol=r(18);
......
......@@ -13,7 +13,7 @@ USE m_juDFT
CONTAINS
SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
input,cell,xcpot,obsolete,noco,oneD)
input,cell,xcpot,noco,oneD)
USE m_constants
USE m_qsf
......@@ -32,7 +32,6 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_dimension),INTENT(IN):: DIMENSION
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_obsolete),INTENT(IN) :: obsolete
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_noco),INTENT(IN) :: noco
......@@ -289,14 +288,6 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
END IF
END IF ! .NOT.l_found(lnum(i,n)).AND.(lnum(i,n).LE.3)
END DO ! i = nst(n), 1, -1
IF (obsolete%lepr.EQ.1) THEN
DO i = 0, 3
enpara%el0(i,n,ispin) = enpara%el0(i,n,ispin) - vbar(ispin,n)
END DO
DO ilo = 1,atoms%nlo(n)
enpara%ello0(ilo,n,ispin) = enpara%ello0(ilo,n,ispin) - vbar(ispin,n)
END DO
END IF
END DO ! atom types
IF (input%film) THEN
......@@ -317,21 +308,12 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
IF (.NOT.oneD%odi%d1) THEN
vacpot = vacpot - fpi_const*vacpar(ivac)
END IF
IF (obsolete%lepr.EQ.1) THEN
vacpar(ivac) = -0.2 - vacpot(1,1)
WRITE (6,'(" vacuum",i2," reference energy =",f12.6)') ivac,vacpot
ELSE
vacpar(ivac) = vacpot(1,1)
END IF
vacpar(ivac) = vacpot(1,1)
END DO
IF (vacuum%nvac.EQ.1) vacpar(2) = vacpar(1)
END IF
IF (obsolete%lepr.EQ.1) THEN
enpara%enmix = 0.3
ELSE
enpara%enmix = 1.0
END IF
enpara%enmix = 1.0
enpara%evac0(:,ispin)=vacpar(:SIZE(enpara%evac0,1))
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_types_fleurinput
!*************************************************************
! This module contains the fleurinput-datatype.
! This type combines all setup-related data of FLEUR
! Usually this type should only be used for setting up a FLEUR calculation
!*************************************************************
USE m_types_cell
USE m_types_sym
USE m_types_banddos
USE m_types_input
USE m_types_sliceplot
USE m_types_oneD
USE m_types_hybrid
USE m_types_noco
USE m_types_stars
USE m_types_atoms
USE m_types_sphhar
use m_types_dimension
use m_types_coreSpecInput
use m_types_wannier
TODO:
kpts
xcpot
forcetheo
enpara
implicit none
private
Type t_fleurinput
type(t_cell) ::cell
type(t_sym) ::sym
type(t_atoms) ::atoms
type(t_input) ::input
type(t_banddos) ::banddos
type(t_sliceplot)::sliceplot
type(t_oneD) ::oneD
type(t_hybrid) ::hybrid
type(t_noco) ::noco
type(t_stars) ::stars
type(t_sphhar) ::sphhar
type(t_dimension)::dimension
type(t_wannier) ::wannier
type(t_coreSpecInput)::coreSpecInput
end type t_fleurinput
end MODULE m_types_fleurinput
......@@ -22,13 +22,6 @@ MODULE m_types_setup
use m_types_dimension
TYPE t_obsolete
INTEGER:: lepr !floating energy parameters...
INTEGER:: ndvgrd !remove
REAL :: chng !remove
LOGICAL :: lwb !remove
END TYPE t_obsolete
! type for the input to the calculation of the core spectrum (EELS)
......
......@@ -10,7 +10,7 @@ MODULE m_vgen_xcpot
CONTAINS
SUBROUTINE vgen_xcpot(hybrid, input, xcpot, dimension, atoms, sphhar, stars, vacuum, sym, &
obsolete, cell, oneD, sliceplot, mpi, noco, den, denRot, EnergyDen, vTot, vx, results)
cell, oneD, sliceplot, mpi, noco, den, denRot, EnergyDen, vTot, vx, results)
! ***********************************************************
! FLAPW potential generator *
......@@ -40,7 +40,6 @@ CONTAINS
TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_dimension), INTENT(IN) :: dimension
TYPE(t_oneD), INTENT(IN) :: oneD
TYPE(t_obsolete), INTENT(IN) :: obsolete
TYPE(t_sliceplot), INTENT(IN) :: sliceplot
TYPE(t_input), INTENT(IN) :: input
TYPE(t_vacuum), INTENT(IN) :: vacuum
......@@ -98,11 +97,11 @@ CONTAINS
IF (oneD%odi%d1) THEN
CALL judft_error("OneD broken")
! CALL vvacxcg(ifftd2,stars,vacuum,noco,oneD,&
! cell,xcpot,input,obsolete,workDen, ichsmrg,&
! cell,xcpot,input,workDen, ichsmrg,&
! vTot%vacxy,vTot%vacz,rhmn, exc%vacxy,exc%vacz)
ELSE
CALL vvacxcg(ifftd2, stars, vacuum, noco, oneD, cell, xcpot, input, obsolete, Den, vTot, exc)
CALL vvacxcg(ifftd2, stars, vacuum, noco, oneD, cell, xcpot, input, Den, vTot, exc)
END IF
END IF
CALL timestop("Vxc in vacuum")
......@@ -110,19 +109,8 @@ CONTAINS
! interstitial region
CALL timestart("Vxc in interstitial")
IF ((.NOT. obsolete%lwb) .OR. (.not. xcpot%needs_grad())) THEN