Bugfix: NaN in the wfc_centers and spreads when compiling with gfortr…

…an 2017 (#182) * Bugfix: the reference point for the calculation of the orbitals centers was not defined Compilation with gfortran 2017 lead to NaN Fixed setting the reference point to 0.0. Might be improved * Use the center of mass of the system as a reference to compute the dipoles * Remove unused variable * Incremented version number Co-authored-by: Edward Linscott <[email protected]>
epfl-theos · Sep 15, 2022 · 32ee49e · 32ee49e
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commit 32ee49e
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diff --git 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
@@ -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))