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Searched refs:Max_Force (Results 1 – 6 of 6) sorted by relevance

/dports/science/openmx/openmx3.8/source/
H A Dneb.c52 static double DIIS_BFGS(int iter, double ***neb_atom_coordinates, double norm, double Max_Force);
1594 double Max_Force,Max_Step; in Update_Coordinates() local
1624 Max_Force = 0.0; in Update_Coordinates()
1634 if (Max_Force<sum) Max_Force = sum; in Update_Coordinates()
1638 if (Max_Force<MD_Opt_criterion) MD_Opt_OK = 1; in Update_Coordinates()
1644 Max_Step = DIIS_BFGS(iter, neb_atom_coordinates,norm,Max_Force); in Update_Coordinates()
1678 iter,SD_scaling,Max_Force,Max_Step,norm,sum_E); in Update_Coordinates()
1787 SD_scaling_user = Max_Force/BohrR/5.0; in DIIS_BFGS()
1788 SD_scaling = SD_scaling_user/(Max_Force+1.0e-10); in DIIS_BFGS()
2159 SD_init = 0.1/(Max_Force+1.0e-10); in Steepest_Decent()
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H A DMD_pac.c852 Max_Force); in Steepest_Descent()
875 MaxStep = SD_scaling*Max_Force; in Steepest_Descent()
965 double My_Max_Force,Max_Force; in Cell_Opt_SD() local
1153 if (Max_Gradient<Max_Force) Max_Gradient = Max_Force; in Cell_Opt_SD()
2870 Max_Force = force_Max; in GDIIS()
3193 Max_Force = force_Max; in RF()
3453 Max_Force = force_Max; in RF()
3817 Max_Force = Max_Gradient; in RFC5()
4175 Max_Force = Max_Gradient; in RFC5()
4765 Max_Force = force_Max; in GDIIS_BFGS()
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H A Diterout_md.c59 /* 30 */ fprintf(fp,"%17.15f ",Max_Force); in iterout_md()
H A Dopenmx_common.h2491 double Max_Force,GridVol,W_OrthoNorm; variable
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/TAMC/regtest/
H A Ddimer.inp233 Max_Force 4.5e-4
/dports/science/cp2k-data/cp2k-7.1.0/tests/TAMC/regtest/
H A Ddimer.inp233 Max_Force 4.5e-4