Commit 68b91cbc authored by Gregor Michalicek's avatar Gregor Michalicek

Broadcast singleStateDen in first part of rdmft/rdmft.F90

parent 592aef9b
...@@ -66,8 +66,6 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di ...@@ -66,8 +66,6 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
ALLOCATE(overallVCoulSSDen(MAXVAL(results%neig(1:kpts%nkpt,1:input%jspins)),kpts%nkpt,input%jspins)) ALLOCATE(overallVCoulSSDen(MAXVAL(results%neig(1:kpts%nkpt,1:input%jspins)),kpts%nkpt,input%jspins))
ALLOCATE(vTotSSDen(MAXVAL(results%neig(1:kpts%nkpt,1:input%jspins)),kpts%nkpt,input%jspins)) ALLOCATE(vTotSSDen(MAXVAL(results%neig(1:kpts%nkpt,1:input%jspins)),kpts%nkpt,input%jspins))
converged = .FALSE.
CALL regCharges%init(input,atoms) CALL regCharges%init(input,atoms)
CALL dos%init(input,atoms,dimension,kpts,vacuum) CALL dos%init(input,atoms,dimension,kpts,vacuum)
CALL moments%init(input,atoms) CALL moments%init(input,atoms)
...@@ -124,8 +122,11 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di ...@@ -124,8 +122,11 @@ 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,& 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))) 0,-1.0,0.0,.FALSE.,singleStateDen,TRIM(ADJUSTL(filename)))
END IF END IF
#ifdef CPP_MPI
CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,singleStateDen)
#endif
! For each state calculate Integral over other potential contributions times single state density ! For each state calculate Integral over KS effective potential times single state density
potDenInt = 0.0 potDenInt = 0.0
CALL int_nv(jsp,stars,vacuum,atoms,sphhar,cell,sym,input,oneD,vTot,singleStateDen,potDenInt) CALL int_nv(jsp,stars,vacuum,atoms,sphhar,cell,sym,input,oneD,vTot,singleStateDen,potDenInt)
vTotSSDen(iBand,ikpt,jsp) = potDenInt vTotSSDen(iBand,ikpt,jsp) = potDenInt
...@@ -136,7 +137,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di ...@@ -136,7 +137,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
! Construct exchange matrix in the basis of eigenstates ! Construct exchange matrix in the basis of eigenstates
! TODO!!!!! ! TODO!!!!!
converged = .FALSE.
DO WHILE (.NOT.converged) DO WHILE (.NOT.converged)
! Calculate overall density with current occupation numbers (don't forget core electron density) ! Calculate overall density with current occupation numbers (don't forget core electron density)
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment