diff --git a/src/dftbp/dftbplus/mainio.F90 b/src/dftbp/dftbplus/mainio.F90 index e7d3b89f5..8d207b4de 100644 --- a/src/dftbp/dftbplus/mainio.F90 +++ b/src/dftbp/dftbplus/mainio.F90 @@ -3689,9 +3689,9 @@ subroutine writeDetailedOut8(fd, neFermi) if (allocated(neFermi)) then write(fd,"(A)", advance='no')'Density of states at the Fermi energy (a.u.): ' if (size(neFermi)==2) then - write(fd,"(E12.6,A,E12.6,A)")neFermi(1), ' (up) ', neFermi(2), ' (down)' + write(fd,"(E13.6,A,E13.6,A)") neFermi(1), ' (up) ', neFermi(2), ' (down)' else - write(fd,"(E12.6)")neFermi + write(fd,"(E13.6)") neFermi end if end if diff --git a/src/dftbp/transport/negfint.F90 b/src/dftbp/transport/negfint.F90 index 4bb619e81..47e89beef 100644 --- a/src/dftbp/transport/negfint.F90 +++ b/src/dftbp/transport/negfint.F90 @@ -931,7 +931,7 @@ subroutine negf_density(negf,spin,nkpoint,HH,SS,mu,DensMat,EnMat) if(present(EnMat)) then params%DorE = 'E' call set_params(negf,params) - call pass_DM(negf,rhoE=EnMat) + call pass_DM(negf,rho=EnMat) endif if (present(DensMat).and.present(EnMat)) then params%DorE = 'B' @@ -976,7 +976,7 @@ subroutine negf_density_inel(negf, DensMat, EnMat) if(present(EnMat)) then params%DorE = 'E' call set_params(negf,params) - call pass_DM(negf,rhoE=EnMat) + call pass_DM(negf,rho=EnMat) endif call compute_density_dft(negf) @@ -1374,8 +1374,9 @@ subroutine calc_density_ela() end do #:if WITH_MPI + ! In place reduce of the density matrix along energy (groupComm) + ! and k-points (interGroupComm) do iS = 1, nSpin - ! In place all-reduce of the density matrix call mpifx_allreduceip(env%mpi%groupComm, rho(:,iS), MPI_SUM) end do call mpifx_allreduceip(env%mpi%interGroupComm, rho, MPI_SUM) @@ -1388,8 +1389,9 @@ end subroutine calc_density_ela ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ subroutine calc_density_inel() - type(z_CSR), target :: csrDens - type(z_CSR), pointer :: pcsrDens + !type(z_CSR), target :: csrDens + !type(z_CSR), pointer :: pcsrDens + type(TMatrixArray) :: csrDens(nKS) call get_params(this%negf, params) if (params%Np_real == 0) then @@ -1400,9 +1402,9 @@ subroutine calc_density_inel() call error('Collinear spin not supported with inelastic scattering yet') end if - if (nKS > 1) then - call error('Inelastic DM currently works with just one k-point') - end if + !if (nKS > 1) then + ! call error('Inelastic DM currently works with just one k-point') + !end if write(stdOut, *) write(stdOut, '(80("="))') @@ -1429,10 +1431,13 @@ subroutine calc_density_inel() & img2CentCell, iCellVec, cellVec, orb) call copy_HS(this%negf, this%csrHam, this%csrOver, iKS) + + allocate(csrDens(iKS)%Mat) + call pass_DM(this%negf, rho=csrDens(iKS)%Mat, iKS=iKS) end do - pcsrDens => csrDens - call pass_DM(this%negf,rho=pcsrDens) + !pcsrDens => csrDens + !call pass_DM(this%negf,rho=pcsrDens) call compute_density_dft(this%negf) @@ -1440,13 +1445,20 @@ subroutine calc_density_inel() iK = groupKS(1, iKS) iS = groupKS(2, iKS) - !call get_DM(this%negf, csrDens) - - call unfoldFromCSR(rho(:,1), csrDens, kPoints(:,iK), kWeights(iK), iAtomStart, & + call unfoldFromCSR(rho(:,1), csrDens(iKS)%Mat, kPoints(:,iK), kWeights(iK), iAtomStart, & & iPair, iNeighbor, nNeighbor, img2CentCell, iCellVec, cellVec, orb) + + call destruct(csrDens(iKS)%Mat) end do - - call destruct(csrDens) + + #:if WITH_MPI + ! In place reduce of the density matrix along energy (groupComm) + ! and k-points (interGroupComm) + do iS = 1, nSpin + call mpifx_allreduceip(env%mpi%groupComm, rho(:,iS), MPI_SUM) + end do + call mpifx_allreduceip(env%mpi%interGroupComm, rho, MPI_SUM) + #:endif write(stdOut,'(80("="))') write(stdOut,*) diff --git a/test/app/dftb+/CMakeLists.txt b/test/app/dftb+/CMakeLists.txt index da9dac2a3..b3412b3ba 100644 --- a/test/app/dftb+/CMakeLists.txt +++ b/test/app/dftb+/CMakeLists.txt @@ -39,4 +39,5 @@ foreach(test IN LISTS tests) dftb+_${test} PROPERTIES ENVIRONMENT "DFTBPLUS_PARAM_DIR=${PROJECT_SOURCE_DIR}/external") + set_tests_properties(dftb+_${test} PROPERTIES LABELS "dftb+/${test}") endforeach()