diff --git a/koopmans/__init__.py b/koopmans/__init__.py index 818323acf..5e08b3915 100644 --- a/koopmans/__init__.py +++ b/koopmans/__init__.py @@ -1,5 +1,5 @@ 'Python module for running KI and KIPZ calculations with Quantum Espresso' from pathlib import Path -__version__ = '1.0.0-beta.1' +__version__ = '1.0.0-beta.2' base_directory = Path(__path__[0]).parent diff --git a/quantum_espresso/kcp/CPV/nksiclib.f90 b/quantum_espresso/kcp/CPV/nksiclib.f90 index 04257f505..e651d58fb 100644 --- a/quantum_espresso/kcp/CPV/nksiclib.f90 +++ b/quantum_espresso/kcp/CPV/nksiclib.f90 @@ -7487,7 +7487,7 @@ SUBROUTINE compute_nksic_centers(nnrx, nx, nudx, nbsp, nspin, iupdwn, & !INTERNAL VARIABLES ! INTEGER :: myspin1, myspin2, mybnd1, mybnd2 - REAL(DP):: r0(3), rs(3) + REAL(DP):: r0(3) REAL(DP), external :: ddot ! @@ -7497,9 +7497,8 @@ SUBROUTINE compute_nksic_centers(nnrx, nx, nudx, nbsp, nspin, iupdwn, & ! ! compute ionic center of mass ! - CALL ions_cofmass(taus, pmass, na, nsp, rs) + CALL ions_cofmass(taus, pmass, na, nsp, r0) ! and use it as reference position - !r0=0.d0 ! call compute_dipole( nnrx, 1, orb_rhor(1,1), r0, wfc_centers(1:4, mybnd1, myspin1), & wfc_spreads(mybnd1, myspin1, 1))