forked from lijiext/lammps
calculate energy in the beginning only once
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@ -133,7 +133,7 @@ int MinSpin::iterate(int maxiter)
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// optimize timestep accross processes / replicas
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// optimize timestep accross processes / replicas
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// need a force calculation for timestep optimization
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// need a force calculation for timestep optimization
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energy_force(0);
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if (iter == 0) energy_force(0);
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dts = evaluate_dt();
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dts = evaluate_dt();
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// apply damped precessional dynamics to the spins
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// apply damped precessional dynamics to the spins
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@ -180,8 +180,8 @@ int MinSpinOSO_CG::iterate(int maxiter)
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// optimize timestep accross processes / replicas
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// optimize timestep accross processes / replicas
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// need a force calculation for timestep optimization
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// need a force calculation for timestep optimization
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energy_force(0);
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if (iter == 0) energy_force(0);
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dts = evaluate_dt();
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dts = evaluate_dt();
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calc_gradient(dts);
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calc_gradient(dts);
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@ -190,7 +190,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
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// optimize timestep accross processes / replicas
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// optimize timestep accross processes / replicas
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// need a force calculation for timestep optimization
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// need a force calculation for timestep optimization
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energy_force(0);
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if (iter == 0) energy_force(0);
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// dts = evaluate_dt();
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// dts = evaluate_dt();
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// dts = 1.0;
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// dts = 1.0;
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calc_gradient(1.0);
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calc_gradient(1.0);
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