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Commit 4aa3839d authored by mkirsz's avatar mkirsz
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All DM descriptors to compute xyz components

parent 305976d0
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1 merge request!17Fix bug when reading stress with vaspreader. Added T to structure and adjusted...
Pipeline #49584 passed
Pipeline: Tadah.MLIP

#49589

    ...@@ -272,18 +272,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::calc(const Structure &st, StDescriptors ...@@ -272,18 +272,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::calc(const Structure &st, StDescriptors
    // CALCULATE MANY-BODY TERM // CALCULATE MANY-BODY TERM
    if (rij_sq <= rcut_mb_sq && initmb) { if (rij_sq <= rcut_mb_sq && initmb) {
    rho_type& rhoi = st_d.get_rho(i); rho_type& rhoi = st_d.get_rho(i);
    int mode = dm.calc_dXijdri(Zj,rij,rij_sq,delij,rhoi,fd_ij); dm.calc_dXijdri(Zj,rij,rij_sq,delij,rhoi,fd_ij);
    if (mode==0) {
    // some dm compute x-dir only, similarly to d2 above
    for (size_t n=size2b+bias; n<size2b+sizemb+bias; ++n) {
    fd_ij(n,0) *= rij_inv;
    fd_ij(n,1) = fd_ij(n,0);
    fd_ij(n,2) = fd_ij(n,0);
    fd_ij(n,0) *= delij[0];
    fd_ij(n,1) *= delij[1];
    fd_ij(n,2) *= delij[2];
    }
    }
    } }
    } }
    else { else {
    ......
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