Commit 076ad11f authored by Daniel Wortmann's avatar Daniel Wortmann

Fixes of syntax found by using the CRAY compiler on Haselhen

parent 44c7de67
...@@ -203,8 +203,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s ...@@ -203,8 +203,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
CALL timestart("time for performing T^-1*mat_ex*T^-1*") CALL timestart("time for performing T^-1*mat_ex*T^-1*")
!calculate trafo from wavefunctions to APW basis !calculate trafo from wavefunctions to APW basis
IF(dimension%neigd.LT.hybrid%nbands(nk)) STOP 'mhsfock: neigd < nbands(nk) ; '& IF(dimension%neigd.LT.hybrid%nbands(nk)) STOP " mhsfock: neigd < nbands(nk) ;trafo from wavefunctions to APW requires at least nbands(nk)"
'trafo from wavefunctions to APW requires at least nbands(nk) '
call z%init(olap%l_real,nbasfcn,dimension%neigd) call z%init(olap%l_real,nbasfcn,dimension%neigd)
call read_z(z,kpts%nkpt*(jsp-1)+nk) call read_z(z,kpts%nkpt*(jsp-1)+nk)
......
...@@ -6,7 +6,7 @@ ...@@ -6,7 +6,7 @@
MODULE m_atominput MODULE m_atominput
use m_juDFT use m_juDFT
INTEGER, PARAMETER :: l_buffer=512 ! maximum length of e-config string
INTEGER, PARAMETER :: dbgfh=6, errfh=6, warnfh=6 INTEGER, PARAMETER :: dbgfh=6, errfh=6, warnfh=6
REAL, PARAMETER :: eps=0.00000001 REAL, PARAMETER :: eps=0.00000001
...@@ -52,7 +52,6 @@ ...@@ -52,7 +52,6 @@
CHARACTER(len=xl_buffer) :: buffer CHARACTER(len=xl_buffer) :: buffer
!===> data !===> data
INTEGER, PARAMETER :: l_buffer=512 ! maximum length of e-config string
INTEGER, PARAMETER :: nwdd=2 ! maximum number of windows INTEGER, PARAMETER :: nwdd=2 ! maximum number of windows
INTEGER, PARAMETER :: nstd=31 ! maximum number of core states INTEGER, PARAMETER :: nstd=31 ! maximum number of core states
...@@ -154,7 +153,7 @@ ...@@ -154,7 +153,7 @@
ELSE ELSE
!---> read defaults for atom defaults !---> read defaults for atom defaults
CALL read_allatoms( CALL read_allatoms(
> bfh,l_buffer, > bfh,
< rmt0_def,dx0_def,jri0_def,lmax0_def, < rmt0_def,dx0_def,jri0_def,lmax0_def,
< lnonsph0_def,ncst0_def,econfig0_def, < lnonsph0_def,ncst0_def,econfig0_def,
< bmu0_def,ios) < bmu0_def,ios)
...@@ -216,7 +215,7 @@ ...@@ -216,7 +215,7 @@
!---> read namelist !---> read namelist
CALL read_atom( CALL read_atom(
> bfh,l_buffer,lotype, > bfh,lotype,
< id,zat0,rmt0,jri0,dx0,lmax0,lnonsph0, < id,zat0,rmt0,jri0,dx0,lmax0,lnonsph0,
< ncst0,econfig0,speciesName0,bmu0,lo0,nlod0,llod, < ncst0,econfig0,speciesName0,bmu0,lo0,nlod0,llod,
< ios) < ios)
...@@ -750,7 +749,7 @@ c in s and p states equal occupation of up and down states ...@@ -750,7 +749,7 @@ c in s and p states equal occupation of up and down states
!---------------------------------------------------------------- !----------------------------------------------------------------
!================================================================ !================================================================
SUBROUTINE read_allatoms( SUBROUTINE read_allatoms(
> bfh,l_buffer, > bfh,
X rmt,dx,jri,lmax,lnonsph,ncst,econfig, X rmt,dx,jri,lmax,lnonsph,ncst,econfig,
< bmu,ios) < bmu,ios)
!**************************************************************** !****************************************************************
...@@ -759,7 +758,7 @@ c in s and p states equal occupation of up and down states ...@@ -759,7 +758,7 @@ c in s and p states equal occupation of up and down states
IMPLICIT NONE IMPLICIT NONE
INTEGER, INTENT (IN) :: bfh,l_buffer INTEGER, INTENT (IN) :: bfh
INTEGER, INTENT (INOUT) :: jri ! mt radial mesh points INTEGER, INTENT (INOUT) :: jri ! mt radial mesh points
INTEGER, INTENT (INOUT) :: lmax ! max. l to include for density, overlap etc. INTEGER, INTENT (INOUT) :: lmax ! max. l to include for density, overlap etc.
INTEGER, INTENT (INOUT) :: lnonsph ! max. l for nonspherical MT-contributions INTEGER, INTENT (INOUT) :: lnonsph ! max. l for nonspherical MT-contributions
...@@ -778,7 +777,7 @@ c in s and p states equal occupation of up and down states ...@@ -778,7 +777,7 @@ c in s and p states equal occupation of up and down states
END SUBROUTINE read_allatoms END SUBROUTINE read_allatoms
!================================================================ !================================================================
SUBROUTINE read_atom( SUBROUTINE read_atom(
> bfh,l_buffer,lotype, > bfh,lotype,
X id,z,rmt,jri,dx,lmax,lnonsph,ncst,econfig, X id,z,rmt,jri,dx,lmax,lnonsph,ncst,econfig,
< speciesName,bmu,lo,nlod,llod,ios ) < speciesName,bmu,lo,nlod,llod,ios )
!*********************************************************************** !***********************************************************************
...@@ -789,7 +788,7 @@ c in s and p states equal occupation of up and down states ...@@ -789,7 +788,7 @@ c in s and p states equal occupation of up and down states
IMPLICIT NONE IMPLICIT NONE
! ... arguments ... ! ... arguments ...
INTEGER, INTENT (IN) :: bfh,l_buffer INTEGER, INTENT (IN) :: bfh
REAL, INTENT (OUT) :: id,z,rmt,dx,bmu REAL, INTENT (OUT) :: id,z,rmt,dx,bmu
INTEGER :: lmax,lnonsph,ncst,jri,nlod,llod INTEGER :: lmax,lnonsph,ncst,jri,nlod,llod
CHARACTER(len=l_buffer) :: econfig CHARACTER(len=l_buffer) :: econfig
......
...@@ -36,16 +36,16 @@ MODULE m_types_mpimat ...@@ -36,16 +36,16 @@ MODULE m_types_mpimat
INTEGER :: global_size1,global_size2 !> this is the size of the full-matrix INTEGER :: global_size1,global_size2 !> this is the size of the full-matrix
TYPE(t_blacsdata),POINTER :: blacsdata TYPE(t_blacsdata),POINTER :: blacsdata
CONTAINS CONTAINS
PROCEDURE,PASS :: copy => mpimat_copy !<overwriten from t_mat, also performs redistribution PROCEDURE :: copy => mpimat_copy !<overwriten from t_mat, also performs redistribution
PROCEDURE,PASS :: move => mpimat_move !<overwriten from t_mat, also performs redistribution PROCEDURE :: move => mpimat_move !<overwriten from t_mat, also performs redistribution
PROCEDURE,PASS :: free => mpimat_free !<overwriten from t_mat, takes care of blacs-grids PROCEDURE :: free => mpimat_free !<overwriten from t_mat, takes care of blacs-grids
PROCEDURE,PASS :: multiply =>mpimat_multiply !<overwriten from t_mat, takes care of blacs-grids PROCEDURE :: multiply =>mpimat_multiply !<overwriten from t_mat, takes care of blacs-grids
PROCEDURE,PASS :: init_details => mpimat_init PROCEDURE :: init_details => mpimat_init
PROCEDURE,PASS :: init_template =>mpimat_init_template !<overwriten from t_mat, also calls alloc in t_mat PROCEDURE :: init_template =>mpimat_init_template !<overwriten from t_mat, also calls alloc in t_mat
PROCEDURE,PASS :: add_transpose => mpimat_add_transpose !<overwriten from t_mat PROCEDURE :: add_transpose => mpimat_add_transpose !<overwriten from t_mat
PROCEDURE,PASS :: generate_full_matrix ! construct full matrix if only upper triangle of hermitian matrix is given PROCEDURE :: generate_full_matrix ! construct full matrix if only upper triangle of hermitian matrix is given
PROCEDURE,PASS :: print_matrix PROCEDURE :: print_matrix
PROCEDURE,PASS :: from_non_dist PROCEDURE :: from_non_dist
FINAL :: finalize, finalize_1d, finalize_2d, finalize_3d FINAL :: finalize, finalize_1d, finalize_2d, finalize_3d
END TYPE t_mpimat END TYPE t_mpimat
......
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