Commit fd5bc857 authored by alxvov's avatar alxvov
Browse files

calculate energy in the beginning only once

parent ee8d3ced

src/SPIN/min_spin.cpp

+1 −1
Changes for src/SPIN/min_spin.cpp: 1 added line, 1 removed line.
Original line number Diff line number Diff line
@@ -133,7 +133,7 @@ int MinSpin::iterate(int maxiter) 
    // optimize timestep accross processes / replicas

    // need a force calculation for timestep optimization



    energy_force(0);

    if (iter == 0) energy_force(0);

    dts = evaluate_dt();



    // apply damped precessional dynamics to the spins

src/SPIN/min_spin_oso_cg.cpp

+1 −1
Changes for src/SPIN/min_spin_oso_cg.cpp: 1 added line, 1 removed line.
Original line number Diff line number Diff line
@@ -181,7 +181,7 @@ int MinSpinOSO_CG::iterate(int maxiter) 
    // optimize timestep accross processes / replicas

    // need a force calculation for timestep optimization



    energy_force(0);

    if (iter == 0) energy_force(0);

    dts = evaluate_dt();

  

    calc_gradient(dts);

src/SPIN/min_spin_oso_lbfgs.cpp

+1 −1
Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 1 added line, 1 removed line.
Original line number Diff line number Diff line
@@ -190,7 +190,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) 
    // optimize timestep accross processes / replicas

    // need a force calculation for timestep optimization

  

    energy_force(0);

    if (iter == 0) energy_force(0);

    //  dts = evaluate_dt();

    //  dts = 1.0;

    calc_gradient(1.0);

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