| /dports/science/lammps/lammps-stable_29Sep2021/src/ML-RANN/ |
| H A D | rann_fingerprint.cpp | 74 double cutmax = pair->cutmax; in generate_rinvssqrttable() local
78 r1 = cutmax * cutmax * (double) (m) / (double) (res); in generate_rinvssqrttable()
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| H A D | rann_fingerprint_radial.cpp | 153 double cutmax = pair->cutmax; in allocate() local
157 r1 = cutmax*cutmax*(double)(k)/(double)(res); in allocate()
192 double cutmax = pair->cutmax; in compute_fingerprint() local
196 double cutinv2 = 1/cutmax/cutmax; in compute_fingerprint()
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| H A D | rann_fingerprint_radialscreened.cpp | 154 double cutmax = pair->cutmax; in allocate() local
158 r1 = cutmax*cutmax*(double)(k)/(double)(res); in allocate()
192 double cutmax = pair->cutmax; in compute_fingerprint() local
196 double cutinv2 = 1/cutmax/cutmax; in compute_fingerprint()
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| H A D | rann_fingerprint_radialspin.cpp | 154 double cutmax = pair->cutmax; in allocate() local
158 r1 = cutmax*cutmax*(double)(k)/(double)(res); in allocate()
192 double cutmax = pair->cutmax; in compute_fingerprint() local
196 double cutinv2 = 1/cutmax/cutmax; in compute_fingerprint()
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| H A D | rann_fingerprint_radialscreenedspin.cpp | 155 double cutmax = pair->cutmax; in allocate() local
159 r1 = cutmax*cutmax*(double)(k)/(double)(res); in allocate()
192 double cutmax = pair->cutmax; in compute_fingerprint() local
196 double cutinv2 = 1/cutmax/cutmax; in compute_fingerprint()
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| H A D | rann_fingerprint_bond.cpp | 185 double cutmax = pair->cutmax; in generate_exp_cut_table() local
189 r1 = cutmax*cutmax*(double)(m)/(double)(res); in generate_exp_cut_table()
312 double cutmax = pair->cutmax; in do3bodyfeatureset_singleneighborloop() local
314 double cutinv2 = 1/cutmax/cutmax; in do3bodyfeatureset_singleneighborloop()
569 double cutmax = pair->cutmax; in do3bodyfeatureset_doubleneighborloop() local
570 double cutinv2 = 1/cutmax/cutmax; in do3bodyfeatureset_doubleneighborloop()
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| H A D | rann_fingerprint_bondscreened.cpp | 186 double cutmax = pair->cutmax; in generate_exp_cut_table() local
190 r1 = cutmax*cutmax*(double)(m)/(double)(res); in generate_exp_cut_table()
314 double cutmax = pair->cutmax; in do3bodyfeatureset_singleneighborloop() local
316 double cutinv2 = 1/cutmax/cutmax; in do3bodyfeatureset_singleneighborloop()
612 double cutmax = pair->cutmax; in do3bodyfeatureset_doubleneighborloop() local
613 double cutinv2 = 1/cutmax/cutmax; in do3bodyfeatureset_doubleneighborloop()
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| H A D | rann_fingerprint_bondscreenedspin.cpp | 187 double cutmax = pair->cutmax; in generate_exp_cut_table() local
191 r1 = cutmax*cutmax*(double)(m)/(double)(res); in generate_exp_cut_table()
315 double cutmax = pair->cutmax; in do3bodyfeatureset_singleneighborloop() local
317 double cutinv2 = 1/cutmax/cutmax; in do3bodyfeatureset_singleneighborloop()
638 double cutmax = pair->cutmax; in do3bodyfeatureset_doubleneighborloop() local
639 double cutinv2 = 1/cutmax/cutmax; in do3bodyfeatureset_doubleneighborloop()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/ |
| H A D | pair_polymorphic.cpp | 542 return cutmax; in init_one()
665 cutmax = 0.0; in read_file()
668 if (p.cut > cutmax) cutmax = p.cut; in read_file()
670 cutmaxsq = cutmax*cutmax; in read_file()
679 (p.P)->set_values(nr,-cutmax,cutmax,singletable); in read_file()
689 (p.P)->set_values(nr,-cutmax,cutmax,singletable); in read_file()
692 (q.P)->set_values(nr,-cutmax,cutmax,singletable); in read_file()
703 (p.P)->set_values(nr,-cutmax,cutmax,singletable); in read_file()
737 cutmax = 0.0; in read_file()
740 if (cutmax < p.cut) cutmax = p.cut; in read_file()
[all …]
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| H A D | pair_nb3b_harmonic.cpp | 218 return cutmax; in init_one()
352 cutmax = 0.0; in setup_params()
355 if (rtmp > cutmax) cutmax = rtmp; in setup_params()
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| H A D | pair_vashishta.cpp | 288 return cutmax; in init_one()
473 cutmax = 0.0; in setup_params()
476 if (params[m].cut > cutmax) cutmax = params[m].cut; in setup_params()
479 if (r0max > cutmax) cutmax = r0max; in setup_params()
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| H A D | pair_eam.cpp | 448 cutmax = 0.0; in init_one()
450 cutmax = MAX(cutmax,funcfl[m].cut); in init_one()
451 } else if (setfl) cutmax = setfl->cut; in init_one()
452 else if (fs) cutmax = fs->cut; in init_one()
454 cutforcesq = cutmax*cutmax; in init_one()
456 return cutmax; in init_one()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/GPU/ |
| H A D | pair_sw_gpu.cpp | 147 double cell_size = cutmax + neighbor->skin; in init_style()
242 if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { in init_style()
243 comm->cutghostuser=2.0*cutmax + neighbor->skin; in init_style()
256 cutghost[i][j] = cutmax; in init_one()
257 cutghost[j][i] = cutmax; in init_one()
259 return cutmax; in init_one()
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| H A D | pair_tersoff_gpu.cpp | 153 double cell_size = cutmax + neighbor->skin; in init_style()
250 if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { in init_style()
251 comm->cutghostuser = 2.0*cutmax + neighbor->skin; in init_style()
264 cutghost[i][j] = cutmax; in init_one()
265 cutghost[j][i] = cutmax; in init_one()
267 return cutmax; in init_one()
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| H A D | pair_tersoff_mod_gpu.cpp | 147 double cell_size = cutmax + neighbor->skin; in init_style()
243 if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { in init_style()
244 comm->cutghostuser = 2.0*cutmax + neighbor->skin; in init_style()
257 cutghost[i][j] = cutmax; in init_one()
258 cutghost[j][i] = cutmax; in init_one()
260 return cutmax; in init_one()
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| H A D | pair_vashishta_gpu.cpp | 155 double cell_size = cutmax + neighbor->skin; in init_style()
246 if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { in init_style()
247 comm->cutghostuser=2.0*cutmax + neighbor->skin; in init_style()
263 cutghost[i][j] = cutmax; in init_one()
264 cutghost[j][i] = cutmax; in init_one()
266 return cutmax; in init_one()
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| H A D | pair_tersoff_zbl_gpu.cpp | 154 double cell_size = cutmax + neighbor->skin; in init_style()
264 if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { in init_style()
265 comm->cutghostuser = 2.0*cutmax + neighbor->skin; in init_style()
278 cutghost[i][j] = cutmax; in init_one()
279 cutghost[j][i] = cutmax; in init_one()
281 return cutmax; in init_one()
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/atc/ |
| H A D | CbEam.h | 42 cutmax = &lammps_eam->cutmax; in CbEam()
46 double cutoff_radius() const { return *cutmax; } in cutoff_radius()
203 double *cutmax; variable
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/ |
| H A D | CbEam.h | 42 cutmax = &lammps_eam->cutmax; in CbEam()
46 double cutoff_radius() const { return *cutmax; } in cutoff_radius()
203 double *cutmax; variable
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ML-SNAP/ |
| H A D | compute_sna_atom.cpp | 76 cutmax = 0.0; in ComputeSNAAtom()
80 if (cut > cutmax) cutmax = cut; in ComputeSNAAtom()
170 if (cutmax > force->pair->cutforce) in init()
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| H A D | compute_snad_atom.cpp | 74 cutmax = 0.0; in ComputeSNADAtom()
78 if (cut > cutmax) cutmax = cut; in ComputeSNADAtom()
172 if (cutmax > force->pair->cutforce) in init()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MISC/ |
| H A D | pair_agni.cpp | 72 cutmax = 0.0; in PairAGNI()
267 return cutmax; in init_one()
428 cutmax = 0.0; in setup_params()
432 if (rtmp > cutmax) cutmax = rtmp; in setup_params()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
| H A D | gmx_enemat.cpp | 126 static real cutmax = 1e20, cutmin = -1e20, reftemp = 300.0; in gmx_enemat() local
143 { "-max", FALSE, etREAL, { &cutmax }, "max value for energies" }, in gmx_enemat()
484 if ((bCutmax) || (emax > cutmax)) in gmx_enemat()
486 emax = cutmax; in gmx_enemat()
492 if ((emax == cutmax) || (emin == cutmin)) in gmx_enemat()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ML-IAP/ |
| H A D | mliap_descriptor_so3.cpp | 191 cutmax = 0.0; in read_paramfile()
196 if (cut > cutmax) cutmax = cut; in read_paramfile()
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/basis_function/ |
| H A D | Cubic_spline_build.cpp | 163 doublevar cutmax; in read() local
164 if(readvalue(words, pos=0, cutmax, "CUTOFF")) { in read()
165 requested_cutoff=cutmax; in read()
589 const double cutmax=requested_cutoff-1e-6; in readbasis() local
590 const double cutmin=cutmax-smooth; in readbasis()
593 if(x(j) > cutmax) { //if we're beyond the cutoff completely in readbasis()
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