diff --git a/plugins/QmcChem/save_for_qmcchem.irp.f b/plugins/QmcChem/save_for_qmcchem.irp.f index 4b028a7c..c8ddb4d9 100644 --- a/plugins/QmcChem/save_for_qmcchem.irp.f +++ b/plugins/QmcChem/save_for_qmcchem.irp.f @@ -1,6 +1,7 @@ program save_for_qmc read_wf = .True. TOUCH read_wf + print *, "N_det = ", N_det call write_spindeterminants if (do_pseudo) then call write_pseudopotential diff --git a/src/Utils/LinearAlgebra.irp.f b/src/Utils/LinearAlgebra.irp.f index dab9e921..e3ef0bfe 100644 --- a/src/Utils/LinearAlgebra.irp.f +++ b/src/Utils/LinearAlgebra.irp.f @@ -83,7 +83,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) !$OMP DO do i=1,n if ( D(i) < 1.d-12 ) then - stop 'Linear dependence in basis set' + D(i) = 0.d0 else D(i) = 1.d0/dsqrt(D(i)) endif