Commit 277cf742 authored by Gregor Michalicek's avatar Gregor Michalicek

Rearrange some calculations in rdmft/rdmft.F90 to avoid redundancy

parent 32104ba7
......@@ -122,10 +122,19 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
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 IF
! For each state calculate Integral over other potential contributions times single state density
potDenInt = 0.0
CALL int_nv(jsp,stars,vacuum,atoms,sphhar,cell,sym,input,oneD,vTot,singleStateDen,potDenInt)
vTotSSDen(iBand,ikpt,jsp) = potDenInt
END DO
END DO
END DO
! Construct exchange matrix in the basis of eigenstates
! TODO!!!!!
DO WHILE (.NOT.converged)
! Calculate overall density with current occupation numbers (don't forget core electron density)
......@@ -176,17 +185,10 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
potDenInt = 0.0
CALL int_nv(1,stars,vacuum,atoms,sphhar,cell,sym,input,oneD,overallVCoul,singleStateDen,potDenInt) ! Is there a problem with a second spin?!
overallVCoulSSDen(iBand,ikpt,jsp) = potDenInt
! For each state calculate Integral over other potential contributions times single state density
potDenInt = 0.0
CALL int_nv(jsp,stars,vacuum,atoms,sphhar,cell,sym,input,oneD,vTot,singleStateDen,potDenInt)
vTotSSDen(iBand,ikpt,jsp) = potDenInt
END DO
END DO
END DO
! Construct exchange matrix in the basis of eigenstates
! Optimize occupation numbers
! Check convergence of occupation numbers and set "converged" flag
......
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