Commit 47c2c3a8 authored by Stefan Rost's avatar Stefan Rost

changed gw=1 behaviour to readuce number of fleur calls

parent 23827ece
......@@ -443,10 +443,10 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
IF(input%gw==2) THEN
INQUIRE(FILE=TRIM(ADJUSTL(filename)),EXIST=l_exist)
IF(l_exist) THEN
CALL system('rm '//TRIM(ADJUSTL(filename)))
END IF
INQUIRE(FILE=TRIM(ADJUSTL(filename)),EXIST=l_exist)
IF(l_exist) THEN
CALL system('rm '//TRIM(ADJUSTL(filename)))
END IF
CALL h5fcreate_f(TRIM(ADJUSTL(filename)), H5F_ACC_TRUNC_F, fileID, hdfError, H5P_DEFAULT_F, H5P_DEFAULT_F)
......
......@@ -410,7 +410,9 @@ CONTAINS
CALL writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DIMENSION,&
results,eig_id,oneD,sphhar,stars,vacuum)
END IF
CALL juDFT_end("GW data written. Fleur ends.",mpi%irank)
IF (input%gw.EQ.2) THEN
CALL juDFT_end("GW data written. Fleur ends.",mpi%irank)
END IF
END IF
CALL enpara%mix(mpi,atoms,vacuum,input,vTot%mt(:,0,:,:),vtot%vacz)
......
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