Commit b7c8069e authored by Daniel Wortmann's avatar Daniel Wortmann

Put read of old inp into inpgen2

parent 3631692a
...@@ -79,8 +79,8 @@ PROGRAM inpgen ...@@ -79,8 +79,8 @@ PROGRAM inpgen
!CALL read_old_input() !CALL read_old_input()
l_fullinput=.TRUE. l_fullinput=.TRUE.
ELSEIF (judft_was_argument("-inp.xml")) THEN ELSEIF (judft_was_argument("-inp.xml")) THEN
STOP "not yet" call read_old_inp(input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
!CALL r_inpXML() sliceplot,banddos,enpara,xcpot,kpts,hybrid, oneD)
l_fullinput=.TRUE. l_fullinput=.TRUE.
ELSEIF(judft_was_argument("-f")) THEN ELSEIF(judft_was_argument("-f")) THEN
!read the input !read the input
......
...@@ -34,7 +34,6 @@ ...@@ -34,7 +34,6 @@
USE m_inpnoco USE m_inpnoco
USE m_constants USE m_constants
USE m_types USE m_types
USE m_inv3
USE m_setlomap USE m_setlomap
IMPLICIT NONE IMPLICIT NONE
! .. ! ..
...@@ -169,10 +168,11 @@ ...@@ -169,10 +168,11 @@
cell%amat(:,1) = a1(:) cell%amat(:,1) = a1(:)
cell%amat(:,2) = a2(:) cell%amat(:,2) = a2(:)
cell%amat(:,3) = a3(:) cell%amat(:,3) = a3(:)
CALL inv3(cell%amat,cell%bmat,cell%omtil) call cell%init(-1.)
cell%bmat(:,:) = tpi_const*cell%bmat(:,:) !CALL inv3(cell%amat,cell%bmat,cell%omtil)
cell%bbmat=MATMUL(cell%bmat,TRANSPOSE(cell%bmat)) !cell%bmat(:,:) = tpi_const*cell%bmat(:,:)
cell%omtil = ABS(cell%omtil) !cell%bbmat=MATMUL(cell%bmat,TRANSPOSE(cell%bmat))
!cell%omtil = ABS(cell%omtil)
IF (input%film .AND. .NOT.oneD%odd%d1) THEN IF (input%film .AND. .NOT.oneD%odd%d1) THEN
cell%vol = cell%omtil/cell%amat(3,3)*vacuum%dvac cell%vol = cell%omtil/cell%amat(3,3)*vacuum%dvac
......
TYPE(t_input) :: input MODULE m_read_old_inp
TYPE(t_atoms) :: atoms IMPLICIT NONE
TYPE(t_cell) :: cell CONTAINS
TYPE(t_sym) :: sym SUBROUTINE read_old_inp(input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
TYPE(t_noco) :: noco sliceplot,banddos,enpara,xcpot,kpts,hybrid,&
TYPE(t_vacuum) :: vacuum oneD)
TYPE(t_banddos) :: banddos USE m_types_input
TYPE(t_hybrid) :: hybrid USE m_types_atoms
TYPE(t_xcpot_inbuild_nf)::xcpot USE m_types_cell
TYPE(t_oned) :: oned USE m_types_sym
TYPE(t_sliceplot):: sliceplot USE m_types_noco
TYPE(t_stars) :: stars USE m_types_vacuum
USE m_types_banddos
USE m_types_hybrid
USE m_types_xcpot_inbuild_nofunction
USE m_types_forcetheo
USE m_types_kpts
USE m_types_enpara
USE m_types_oneD
USE m_types_sliceplot
USE m_types_stars
USE m_fleur_init_old
TYPE(t_enpara) :: enpara
TYPE(t_input),INTENT(OUT):: input
TYPE(t_atoms),INTENT(OUT):: atoms
TYPE(t_cell) ,INTENT(OUT):: cell
TYPE(t_sym) ,INTENT(OUT):: sym
TYPE(t_noco) ,INTENT(OUT):: noco
TYPE(t_vacuum) ,INTENT(OUT):: vacuum
TYPE(t_banddos),INTENT(OUT):: banddos
TYPE(t_hybrid) ,INTENT(OUT):: hybrid
TYPE(t_xcpot_inbuild_nf),INTENT(OUT)::xcpot
TYPE(t_oned) ,INTENT(OUT):: oned
TYPE(t_sliceplot),INTENT(OUT):: sliceplot
TYPE(t_stars),INTENT(OUT):: stars
TYPE(t_enpara) ,INTENT(OUT):: enpara
TYPE(t_forcetheo):: forcetheo TYPE(t_forcetheo):: forcetheo
TYPE(t_kpts) :: kpts TYPE(t_kpts) ,INTENT(OUT):: kpts
call fleur_init_old(& TYPE(t_coreSpecInput)::coreSpecInput
input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
sliceplot,banddos,enpara,xcpot,kpts,hybrid,&
oneD,coreSpecInput) CALL fleur_init_old(&
input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
sliceplot,banddos,enpara,xcpot,kpts,hybrid,&
oneD,coreSpecInput)
END SUBROUTINE read_old_inp
END MODULE m_read_old_inp
...@@ -33,7 +33,6 @@ CONTAINS ...@@ -33,7 +33,6 @@ CONTAINS
USE m_calculator USE m_calculator
USE m_constants USE m_constants
USE m_inpeig USE m_inpeig
USE m_inpnoco
USE m_sort USE m_sort
USE m_types_xcpot_inbuild USE m_types_xcpot_inbuild
#ifdef CPP_LIBXC #ifdef CPP_LIBXC
...@@ -2060,13 +2059,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu ...@@ -2060,13 +2059,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
CALL enpara%READ(atoms,input%jspins,input%film,.FALSE.) CALL enpara%READ(atoms,input%jspins,input%film,.FALSE.)
END IF END IF
! Read in nocoinp file iff available
l_nocoinp = .FALSE.
INQUIRE (file ='nocoinp',exist= l_nocoinp)
IF (l_nocoinp) THEN
CALL inpnoco(atoms,input,vacuum,noco)
END IF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of non-XML input !!! End of non-XML input
......
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