Commit 29b51239 authored by Henning Janssen's avatar Henning Janssen

Added gfinp and hub1inp to read_xml and mpi_bc

parent d503b9d6
......@@ -4,7 +4,7 @@ MODULE m_fleurinput_mpi_bc
CONTAINS
SUBROUTINE fleurinput_mpi_bc(cell,sym,atoms,input,noco,vacuum,field,&
sliceplot,banddos,mpinp,hybinp,oneD,coreSpecInput,wann,&
xcpot,forcetheo_data,kpts,enparaXML,mpi_comm,rank)
xcpot,forcetheo_data,kpts,enparaXML,gfinp,hub1inp,mpi_comm,rank)
USE m_types_xml
TYPE(t_cell),INTENT(INOUT)::cell
......@@ -25,6 +25,8 @@ CONTAINS
TYPE(t_forcetheo_data),INTENT(INOUT)::forcetheo_data
TYPE(t_enparaXML),INTENT(INOUT)::enparaXML
TYPE(t_kpts),INTENT(INOUT)::kpts
TYPE(t_gfinp),INTENT(INOUT)::gfinp
TYPE(t_hub1inp),INTENT(INOUT)::hub1inp
INTEGER,INTENT(IN)::mpi_comm
INTEGER,INTENT(IN),OPTIONAL::rank
......@@ -47,6 +49,8 @@ CONTAINS
CALL forcetheo_data%mpi_bc(mpi_comm,rank)
CALL enparaXML%mpi_bc(mpi_comm,rank)
CALL kpts%mpi_bc(mpi_comm,rank)
CALL gfinp%mpi_bc(mpi_comm,rank)
CALL hub1inp%mpi_bc(mpi_comm,rank)
END SUBROUTINE fleurinput_mpi_bc
END MODULE m_fleurinput_mpi_bc
......@@ -4,7 +4,7 @@ MODULE m_fleurinput_read_xml
CONTAINS
SUBROUTINE fleurinput_read_xml(cell,sym,atoms,input,noco,vacuum,field,&
sliceplot,banddos,mpinp,hybinp,oneD,coreSpecInput,wann,&
xcpot,forcetheo_data,kpts,enparaXML)
xcpot,forcetheo_data,kpts,enparaXML,gfinp,hub1inp)
USE m_types_xml
TYPE(t_cell),INTENT(OUT),OPTIONAL::cell
......@@ -25,6 +25,8 @@ CONTAINS
TYPE(t_forcetheo_data),INTENT(OUT),OPTIONAL::forcetheo_data
TYPE(t_enparaXML),INTENT(OUT),OPTIONAL::enparaXML
TYPE(t_kpts),INTENT(OUT),OPTIONAL::kpts
TYPE(t_gfinp),INTENT(OUT),OPTIONAL::gfinp
TYPE(t_hub1inp),INTENT(OUT),OPTIONAL::hub1inp
TYPE(t_xml)::xml
......@@ -50,6 +52,8 @@ CONTAINS
if (present(forcetheo_data)) call forcetheo_data%read_xml(xml)
if (present(enparaXML)) call enparaXML%read_xml(xml)
if (present(kpts)) CALL kpts%read_xml(xml)
if (present(gfinp)) CALL gfinp%read_xml(xml)
if (present(hub1inp)) CALL hub1inp%read_xml(xml)
call xml%FreeResources()
END SUBROUTINE fleurinput_read_xml
......
......@@ -81,7 +81,7 @@ CONTAINS
!$ USE omp_lib
IMPLICIT NONE
INTEGER, INTENT(IN) :: mpi_comm
INTEGER, INTENT(IN) :: mpi_comm
TYPE(t_input) :: input
TYPE(t_field) :: field, field2
......@@ -101,7 +101,7 @@ CONTAINS
TYPE(t_mpinp) :: mpinp
TYPE(t_hybinp) :: hybinp
TYPE(t_hybdat) :: hybdat
TYPE(t_mpdata) :: mpdata
TYPE(t_mpdata) :: mpdata
TYPE(t_oneD) :: oneD
TYPE(t_mpi) :: mpi
TYPE(t_coreSpecInput) :: coreSpecInput
......@@ -112,8 +112,10 @@ CONTAINS
CLASS(t_xcpot), ALLOCATABLE :: xcpot
CLASS(t_forcetheo), ALLOCATABLE :: forcetheo
TYPE(t_greensf) :: gOnsite
TYPE(t_greensf) :: gIntersite
TYPE(t_hub1ham) :: hub1
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
......@@ -133,7 +135,8 @@ CONTAINS
CALL timestart("Initialization")
CALL fleur_init(mpi,input,field,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,sliceplot,&
banddos,enpara,xcpot,results,kpts,mpinp,hybinp,oneD,coreSpecInput,hub1,wann)
banddos,enpara,xcpot,results,kpts,mpinp,hybinp,oneD,coreSpecInput,gfinp,&
hub1inp,wann)
CALL timestop("Initialization")
IF ( ( input%preconditioning_param /= 0 ) .AND. oneD%odi%d1 ) THEN
......
......@@ -9,7 +9,7 @@ CONTAINS
SUBROUTINE fleur_init(mpi,&
input,field,atoms, sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
sliceplot,banddos,enpara,xcpot,results,kpts,mpinp,hybinp,&
oneD,coreSpecInput,hub1,wann)
oneD,coreSpecInput,gfinp,hub1inp,wann)
USE m_types
USE m_fleurinput_read_xml
USE m_fleurinput_mpi_bc
......@@ -76,7 +76,8 @@ CONTAINS
TYPE(t_coreSpecInput),INTENT(OUT) :: coreSpecInput
TYPE(t_wann) ,INTENT(OUT):: wann
CLASS(t_forcetheo),ALLOCATABLE,INTENT(OUT)::forcetheo
TYPE(t_hub1ham) ,INTENT(OUT):: hub1
TYPE(t_gfinp) ,INTENT(OUT):: gfinp
TYPE(t_hub1inp) ,INTENT(OUT):: hub1inp
type(t_enparaXML)::enparaXML
TYPE(t_forcetheo_data)::forcetheo_data
......@@ -128,15 +129,14 @@ CONTAINS
IF (mpi%irank.EQ.0) THEN
CALL fleurinput_read_xml(cell,sym,atoms,input,noco,vacuum,field,&
sliceplot,banddos,mpinp,hybinp,oneD,coreSpecInput,&
wann,xcpot,forcetheo_data,kpts,enparaXML)
wann,xcpot,forcetheo_data,kpts,enparaXML,gfinp,hub1inp)
call fleurinput_postprocess(Cell,Sym,Atoms,Input,Noco,Vacuum,&
Banddos,Oned,Xcpot,Kpts)
END IF
!Distribute input to all PE
CALL fleurinput_mpi_bc(Cell,Sym,Atoms,Input,Noco,Vacuum,Field,&
Sliceplot,Banddos,mpinp,hybinp,Oned,Corespecinput,Wann,&
Xcpot,Forcetheo_data,Kpts,Enparaxml,Mpi%Mpi_comm)
Xcpot,Forcetheo_data,Kpts,Enparaxml,gfinp,hub1inp,Mpi%Mpi_comm)
!Remaining init is done using all PE
CALL ylmnorm_init(max(atoms%lmaxd, 2*hybinp%lexp))
CALL gaunt_init(atoms%lmaxd+1)
......
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