Commit 507f5ca5 authored by Uliana Alekseeva's avatar Uliana Alekseeva

now with files

parent f52e7f81
...@@ -67,7 +67,7 @@ CONTAINS ...@@ -67,7 +67,7 @@ CONTAINS
END DO END DO
END DO END DO
CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,& CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
den,noco%l_noco,mpi%isize==1,.FALSE.,force_fix=.TRUE.,fix=fix,fix_pw_only=.true.) den,noco%l_noco,mpi%isize==1,l_par=.FALSE.,force_fix=.TRUE.,fix=fix,fix_pw_only=.true.)
END SUBROUTINE fix_by_gaussian END SUBROUTINE fix_by_gaussian
FUNCTION gaussian_r(r,alpha) FUNCTION gaussian_r(r,alpha)
......
...@@ -86,7 +86,7 @@ CONTAINS ...@@ -86,7 +86,7 @@ CONTAINS
IF( input%jspins == 2 ) CALL resDen%ChargeAndMagnetisationToSpins() IF( input%jspins == 2 ) CALL resDen%ChargeAndMagnetisationToSpins()
! fix the preconditioned density ! fix the preconditioned density
CALL outDen%addPotDen( resDen, inDen ) CALL outDen%addPotDen( resDen, inDen )
CALL qfix(mpi,stars, atoms, sym, vacuum, sphhar, input, cell, oneD, outDen, noco%l_noco, .FALSE.,.FALSE., .TRUE., fix ) CALL qfix(mpi,stars, atoms, sym, vacuum, sphhar, input, cell, oneD, outDen, noco%l_noco, .FALSE., l_par=.FALSE., force_fix=.TRUE., fix=fix )
CALL resDen%subPotDen( outDen, inDen ) CALL resDen%subPotDen( outDen, inDen )
END IF MPI0_c END IF MPI0_c
CALL precon_v%from_density(resden) CALL precon_v%from_density(resden)
......
...@@ -202,7 +202,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,vacuum,& ...@@ -202,7 +202,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,vacuum,&
IF (mpi%irank == 0) THEN IF (mpi%irank == 0) THEN
! Check the normalization of total density ! Check the normalization of total density
CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,.FALSE.,.FALSE.,.FALSE.,.true.,fix) CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,.FALSE.,.FALSE.,l_par=.FALSE.,force_fix=.TRUE.,fix=fix)
z=SUM(atoms%neq(:)*atoms%zatom(:)) z=SUM(atoms%neq(:)*atoms%zatom(:))
IF (ABS(fix*z-z)>0.5) THEN IF (ABS(fix*z-z)>0.5) THEN
CALL judft_warn("Starting density not charge neutral",hint= & CALL judft_warn("Starting density not charge neutral",hint= &
......
...@@ -450,7 +450,8 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,& ...@@ -450,7 +450,8 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
CALL cdncore(mpi,fi%oned,fi%input,fi%vacuum,fi%noco,nococonv,fi%sym,& CALL cdncore(mpi,fi%oned,fi%input,fi%vacuum,fi%noco,nococonv,fi%sym,&
stars,fi%cell,sphhar,fi%atoms,vTot,overallDen,moments,results) stars,fi%cell,sphhar,fi%atoms,vTot,overallDen,moments,results)
IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN
CALL qfix(mpi,stars,fi%atoms,fi%sym,fi%vacuum,sphhar,fi%input,fi%cell,fi%oned,overallDen,fi%noco%l_noco,.TRUE.,.FALSE.,.true.,fix) CALL qfix(mpi,stars,fi%atoms,fi%sym,fi%vacuum,sphhar,fi%input,fi%cell,fi%oned,overallDen,&
fi%noco%l_noco,.TRUE.,l_par=.FALSE.,force_fix=.TRUE.,fix=fix)
END IF END IF
#ifdef CPP_MPI #ifdef CPP_MPI
CALL mpi_bc_potden(mpi,stars,sphhar,fi%atoms,fi%input,fi%vacuum,fi%oned,fi%noco,overallDen) CALL mpi_bc_potden(mpi,stars,sphhar,fi%atoms,fi%input,fi%vacuum,fi%oned,fi%noco,overallDen)
......
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