Commit 720a517d authored by Gregor Michalicek's avatar Gregor Michalicek

Write out single-state density in rdmft/rdmft.f90

parent 175b2ec7
......@@ -13,8 +13,9 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
USE m_types
USE m_juDFT
USE m_cdnval
USE m_constants
USE m_cdnval
USE m_cdn_io
IMPLICIT NONE
......@@ -44,6 +45,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
TYPE(t_moments) :: moments
INTEGER :: jspin, ikpt, iBand, jsp
LOGICAL :: converged
CHARACTER(LEN=20) :: filename
CALL juDFT_error('rdmft not yet implemented!', calledby = 'rdmft')
......@@ -88,6 +90,10 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
sphhar,sym,vTot,oneD,cdnvalJob,singleStateDen,regCharges,dos,results,moments)
! Store the density on disc (These are probably way too many densities to keep them in memory)
filename = ''
WRITE(filename,'(a,i1.1,a,i4.4,a,i5.5)') 'cdn-', jsp, '-', ikpt, '-', iBand
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
0,-1.0,0.0,.FALSE.,singleStateDen,TRIM(ADJUSTL(filename)))
END DO
END DO
END DO
......
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