diff --git a/force/fix_by_gaussian.F90 b/force/fix_by_gaussian.F90 index dd8af8dac1d0305d7fae08a00f39d670d1b90ad6..629f711316feb6877720fa537deb53abe0629312 100644 --- a/force/fix_by_gaussian.F90 +++ b/force/fix_by_gaussian.F90 @@ -67,7 +67,7 @@ CONTAINS END DO END DO 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 FUNCTION gaussian_r(r,alpha) diff --git a/mix/kerker.F90 b/mix/kerker.F90 index a886605bbdf8bfa15ae36fecf50240d12ed03dd1..fe9694e7775ce3d0caab1e1f91330a1d3b5c7d1c 100644 --- a/mix/kerker.F90 +++ b/mix/kerker.F90 @@ -86,7 +86,7 @@ CONTAINS IF( input%jspins == 2 ) CALL resDen%ChargeAndMagnetisationToSpins() ! fix the preconditioned density 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 ) END IF MPI0_c CALL precon_v%from_density(resden) diff --git a/optional/stden.f90 b/optional/stden.f90 index ec3c72850042205e2e8302b4e2cd2f6264ba7881..17520fa2dbf61701f5cddb7fd823228c4c8652ab 100644 --- a/optional/stden.f90 +++ b/optional/stden.f90 @@ -202,7 +202,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,vacuum,& IF (mpi%irank == 0) THEN ! 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(:)) IF (ABS(fix*z-z)>0.5) THEN CALL judft_warn("Starting density not charge neutral",hint= & diff --git a/rdmft/rdmft.F90 b/rdmft/rdmft.F90 index 5ebe998a48c8908176f258f6fe8f00d751b4580b..76ff207d11f26b7419785e986c1119f55c8d8078 100644 --- a/rdmft/rdmft.F90 +++ b/rdmft/rdmft.F90 @@ -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,& stars,fi%cell,sphhar,fi%atoms,vTot,overallDen,moments,results) 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 #ifdef CPP_MPI CALL mpi_bc_potden(mpi,stars,sphhar,fi%atoms,fi%input,fi%vacuum,fi%oned,fi%noco,overallDen)