Commit 3afda8dd authored by Gregor Michalicek's avatar Gregor Michalicek

Implemented usage of special k points in inp.xml for band structures

Available special k points provided in inp.xml are used iff the file
band_inp is not present.

Also in this commit: Some mor copyright notices.
parent 475f56f6
!--------------------------------------------------------------------------------
! 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_bandstr1 MODULE m_bandstr1
use m_juDFT use m_juDFT
USE m_types
!---------------------------------------------------------------------- !----------------------------------------------------------------------
!---------------------------------------------------------------------- !----------------------------------------------------------------------
CONTAINS CONTAINS
SUBROUTINE bandstr1( SUBROUTINE bandstr1(
> idsyst,idtype,bmat,kpts,input,l_fillArrays) > idsyst,idtype,bmat,kpts,input,l_fillArrays)
USE m_types
IMPLICIT NONE IMPLICIT NONE
TYPE(t_input),INTENT(INOUT) :: input TYPE(t_input),INTENT(IN) :: input
TYPE(t_kpts),INTENT(INOUT) :: kpts TYPE(t_kpts),INTENT(INOUT) :: kpts
INTEGER, INTENT (IN) :: idsyst,idtype INTEGER, INTENT (IN) :: idsyst,idtype
...@@ -26,7 +31,7 @@ ...@@ -26,7 +31,7 @@
REAL dk(3),syp1(3),rsyp1(3) REAL dk(3),syp1(3),rsyp1(3)
CALL get_points( CALL get_points(
> idsyst,idtype,bmat, > idsyst,idtype,bmat,kpts,
< nosyp,syp,ssy) < nosyp,syp,ssy)
! !
! --> transform to cartesian units ! --> transform to cartesian units
...@@ -208,14 +213,16 @@ ...@@ -208,14 +213,16 @@
! and their names (lowercase = greek) ! and their names (lowercase = greek)
!---------------------------------------------------------------------- !----------------------------------------------------------------------
SUBROUTINE get_points( SUBROUTINE get_points(
> idsyst,idtype,bmat, > idsyst,idtype,bmat,kpts,
< nosyp,syp,ssy) < nosyp,syp,ssy)
IMPLICIT NONE IMPLICIT NONE
INTEGER, INTENT (IN) :: idsyst,idtype
REAL, INTENT (IN) :: bmat(3,3) TYPE(t_kpts),INTENT(IN) :: kpts
INTEGER, INTENT (OUT) :: nosyp INTEGER, INTENT (IN) :: idsyst,idtype
REAL, POINTER :: syp(:,:) ! actually intent out REAL, INTENT (IN) :: bmat(3,3)
INTEGER, INTENT (OUT) :: nosyp
REAL, POINTER :: syp(:,:) ! actually intent out
CHARACTER(len=1), POINTER :: ssy(:) CHARACTER(len=1), POINTER :: ssy(:)
LOGICAL :: band_inp_file LOGICAL :: band_inp_file
...@@ -245,6 +252,16 @@ ...@@ -245,6 +252,16 @@
CALL juDFT_error("Bandstr1",calledby="bandstr1") CALL juDFT_error("Bandstr1",calledby="bandstr1")
ENDIF ENDIF
IF(kpts%numSpecialPoints.GE.2) THEN
nosyp = kpts%numSpecialPoints
ALLOCATE(syp(3,nosyp),ssy(nosyp) )
DO n = 1, nosyp
ssy(n) = TRIM(ADJUSTL(kpts%specialPointNames(n)))
syp(:,n) = kpts%specialPoints(:,n)
END DO
RETURN
END IF
!No band_inp file -> determine default lines for bandstructure !No band_inp file -> determine default lines for bandstructure
write(*,*) idsyst,idtype write(*,*) idsyst,idtype
nosyp = -1 nosyp = -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_julia MODULE m_julia
use m_juDFT use m_juDFT
CONTAINS CONTAINS
......
!--------------------------------------------------------------------------------
! 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_winpXML MODULE m_winpXML
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
......
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