Lines Matching refs:Max_Force
759 MPI_Allreduce(&My_Max_Force, &Max_Force, 1, MPI_DOUBLE, MPI_MAX, mpi_comm_level1); in Steepest_Descent()
760 if (Max_Force<MD_Opt_criterion) MD_Opt_OK = 1; in Steepest_Descent()
774 SD_scaling_user = Max_Force/BohrR/1.5; in Steepest_Descent()
775 SD_scaling = SD_scaling_user/(Max_Force+1.0e-10); in Steepest_Descent()
819 if ( Criterion_Max_Step<(Max_Force*SD_scaling) ) in Steepest_Descent()
820 scale = Criterion_Max_Step/(Max_Force*SD_scaling); in Steepest_Descent()
852 Max_Force); in Steepest_Descent()
872 if ( Criterion_Max_Step<(Max_Force*SD_scaling) ) in Steepest_Descent()
875 MaxStep = SD_scaling*Max_Force; in Steepest_Descent()
890 iter,SD_scaling,Max_Force,MaxStep*BohrR, Utot); in Steepest_Descent()
965 double My_Max_Force,Max_Force; in Cell_Opt_SD() local
1151 MPI_Allreduce(&My_Max_Force, &Max_Force, 1, MPI_DOUBLE, MPI_MAX, mpi_comm_level1); in Cell_Opt_SD()
1153 if (Max_Gradient<Max_Force) Max_Gradient = Max_Force; in Cell_Opt_SD()
2870 Max_Force = force_Max; in GDIIS()
2871 SD_scaling_user = SD_scaling*Max_Force*0.2; in GDIIS()
2897 func_name,Max_Force);fflush(stdout); in GDIIS()
2932 iter0,SD_scaling,Max_Force,Max_Step*BohrR,Utot); in GDIIS()
3193 Max_Force = force_Max; in RF()
3453 Max_Force = force_Max; in RF()
3454 SD_scaling_user = SD_scaling*Max_Force*0.2; in RF()
3488 func_name,Max_Force);fflush(stdout); in RF()
3524 iter0,SD_scaling,Max_Force,Max_Step*BohrR,Utot); in RF()
3817 Max_Force = Max_Gradient; in RFC5()
4175 Max_Force = Max_Gradient; in RFC5()
4176 SD_scaling_user = SD_scaling*Max_Force*0.2; in RFC5()
4216 func_name,Max_Force);fflush(stdout); in RFC5()
4265 iter0,SD_scaling,Max_Force,Max_Step*BohrR,Utot); in RFC5()
4765 Max_Force = force_Max; in GDIIS_BFGS()
4766 SD_scaling_user = SD_scaling*Max_Force*0.2; in GDIIS_BFGS()
4792 func_name,Max_Force);fflush(stdout); in GDIIS_BFGS()
4827 iter0,SD_scaling,Max_Force,Max_Step*BohrR,Utot); in GDIIS_BFGS()
5427 Max_Force = force_Max; in GDIIS_EF()
5428 SD_scaling_user = SD_scaling*Max_Force*0.2; in GDIIS_EF()
5465 func_name,Max_Force);fflush(stdout); in GDIIS_EF()
5500 iter0,SD_scaling,Max_Force,Max_Step*BohrR,Utot); in GDIIS_EF()