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)