Unverified Commit 0a042be6 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

fix another pppm/disp bug for dispersion-only runs

parent 28711276

src/KSPACE/pppm_disp.cpp

+6 −6
Original line number Diff line number Diff line
@@ -3184,9 +3184,9 @@ double PPPMDisp::compute_qopt_6_ik() 
    l = (i/nx_pppm_6) % ny_pppm_6;

    m = i / nxy_pppm_6;



    const int kper = k - nx_pppm_6*(2*k/nx_pppm);

    const int lper = l - ny_pppm_6*(2*l/ny_pppm);

    const int mper = m - nz_pppm_6*(2*m/nz_pppm);

    const int kper = k - nx_pppm_6*(2*k/nx_pppm_6);

    const int lper = l - ny_pppm_6*(2*l/ny_pppm_6);

    const int mper = m - nz_pppm_6*(2*m/nz_pppm_6);



    sqk = pow(unitkx*kper,2.0) + pow(unitky*lper,2.0) + pow(unitkz*mper,2.0);

    if (sqk == 0.0) continue;
@@ -3282,9 +3282,9 @@ double PPPMDisp::compute_qopt_6_ad() 
    l = (i/nx_pppm_6) % ny_pppm_6;

    m = i / nxy_pppm_6;



    const int kper = k - nx_pppm_6*(2*k/nx_pppm);

    const int lper = l - ny_pppm_6*(2*l/ny_pppm);

    const int mper = m - nz_pppm_6*(2*m/nz_pppm);

    const int kper = k - nx_pppm_6*(2*k/nx_pppm_6);

    const int lper = l - ny_pppm_6*(2*l/ny_pppm_6);

    const int mper = m - nz_pppm_6*(2*m/nz_pppm_6);



    sqk = pow(unitkx*kper,2.0) + pow(unitky*lper,2.0) + pow(unitkz*mper,2.0);

    if (sqk == 0.0) continue;

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