| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | improper.cpp | 161 double eimproper, double *f1, double *f3, double *f4, in ev_tally() argument
170 if (newton_bond) energy += eimproper; in ev_tally()
172 eimproperquarter = 0.25*eimproper; in ev_tally()
180 eimproperquarter = 0.25*eimproper; in ev_tally()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | improper_umbrella_omp.cpp | 87 double eimproper,f1[3],f2[3],f3[3],f4[3]; in eval() local
92 eimproper = 0.0; in eval()
174 if (EFLAG) eimproper = kw[type] * (1.0-s); in eval()
179 if (EFLAG) eimproper = a * domega; in eval()
252 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f2,f4, in eval()
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| H A D | improper_cossq_omp.cpp | 88 double eimproper,f1[3],f2[3],f3[3],f4[3]; in eval() local
92 eimproper = 0.0; in eval()
139 if (EFLAG) eimproper = 0.5 * k[type] * cosphi * cosphi; in eval()
247 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4, in eval()
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| H A D | improper_harmonic_omp.cpp | 88 double eimproper,f1[3],f2[3],f3[3],f4[3]; in eval() local
93 eimproper = 0.0; in eval()
162 if (EFLAG) eimproper = a*domega; in eval()
221 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4, in eval()
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| H A D | improper_ring_omp.cpp | 91 double eimproper; in eval() local
105 eimproper = 0.0; in eval()
173 if (EFLAG) eimproper = (1.0/6.0) *k[type] * powint(angle_summer,6); in eval()
261 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4, in eval()
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| H A D | improper_fourier_omp.cpp | 149 double eimproper,f1[3],f2[3],f3[3],f4[3]; in add1_thr() local
156 eimproper = 0.0; in add1_thr()
207 if (EFLAG) eimproper = k[type]*(C0[type]+C1[type]*s+C2[type]*c2); in add1_thr()
263 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f2,f4, in add1_thr()
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| H A D | improper_cvff_omp.cpp | 88 double eimproper,f1[3],f2[3],f3[3],f4[3]; in eval() local
94 eimproper = 0.0; in eval()
220 if (EFLAG) eimproper = k[type]*p; in eval()
279 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4, in eval()
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| H A D | improper_class2_omp.cpp | 87 double eimproper; in eval() local
107 eimproper = 0.0; in eval()
213 if (EFLAG) eimproper = k0[type]*d2chi; in eval()
479 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper, in eval()
498 double eimproper; in angleangle_thr() local
507 eimproper = 0.0; in angleangle_thr()
567 if (EFLAG) eimproper = aa_k2[type] * dthABC * dthABD + in angleangle_thr()
678 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper, in angleangle_thr()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | improper_umbrella.cpp | 61 double eimproper,f1[3],f2[3],f3[3],f4[3]; in compute() local
66 eimproper = 0.0; in compute()
151 if (eflag) eimproper = kw[type] * (1.0-s); in compute()
156 if (eflag) eimproper = a * domega; in compute()
229 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f2,f4, in compute()
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| H A D | improper_harmonic.cpp | 57 double eimproper,f1[3],f2[3],f3[3],f4[3]; in compute() local
62 eimproper = 0.0; in compute()
134 if (eflag) eimproper = a*domega; in compute()
193 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4, in compute()
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| H A D | improper_cvff.cpp | 56 double eimproper,f1[3],f2[3],f3[3],f4[3]; in compute() local
62 eimproper = 0.0; in compute()
191 if (eflag) eimproper = k[type]*p; in compute()
250 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4, in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | improper_harmonic_kokkos.cpp | 224 F_FLOAT eimproper = 0.0; in operator ()() local
225 if (eflag) eimproper = a*domega; in operator ()()
285 ev_tally(ev,i1,i2,i3,i4,eimproper,f1,f3,f4, in operator ()()
361 F_FLOAT &eimproper, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4, in ev_tally() argument
372 if (newton_bond) ev.evdwl += eimproper; in ev_tally()
374 eimproperquarter = 0.25*eimproper; in ev_tally()
382 eimproperquarter = 0.25*eimproper; in ev_tally()
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| H A D | improper_class2_kokkos.cpp | 216 F_FLOAT eimproper; in operator ()() local
351 if (eflag) eimproper = d_k0[type]*d2chi; in operator ()()
640 ev_tally(ev,i1,i2,i3,i4,eimproper,f1,f3,f4, in operator ()()
669 F_FLOAT eimproper; in operator ()() local
732 if (eflag) eimproper = d_aa_k2[type] * dthABC * dthABD + in operator ()()
848 ev_tally(ev,i1,i2,i3,i4,eimproper, in operator ()()
1007 F_FLOAT &eimproper, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4, in ev_tally() argument
1021 if (newton_bond) ev.evdwl += eimproper; in ev_tally()
1023 eimproperquarter = 0.25*eimproper; in ev_tally()
1031 eimproperquarter = 0.25*eimproper; in ev_tally()
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| H A D | improper_harmonic_kokkos.h | 58 F_FLOAT &eimproper, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
| H A D | improper_cossq.cpp | 59 double eimproper,f1[3],f2[3],f3[3],f4[3]; in compute() local
63 eimproper = 0.0; in compute()
114 if (eflag) eimproper = 0.5 * k[type] * cosphi * cosphi; in compute()
222 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4, in compute()
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| H A D | improper_distance.cpp | 64 double eimproper,f1[3],f2[3],f3[3],f4[3]; in compute() local
69 eimproper = 0.0; in compute()
136 if (eflag) eimproper = domega; in compute()
185 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4, in compute()
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| H A D | improper_ring.cpp | 82 double eimproper ; in compute() local
96 eimproper = 0.0; in compute()
171 if (eflag) eimproper = (1.0/6.0) *k[type] * powint(angle_summer,6); in compute()
258 if (evflag) ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4, in compute()
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| H A D | improper_fourier.cpp | 115 double eimproper,f1[3],f2[3],f3[3],f4[3]; in addone() local
123 eimproper = 0.0; in addone()
174 if (eflag) eimproper = k[type]*(C0[type]+C1[type]*s+C2[type]*c2); in addone()
230 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f2,f4, in addone()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/YAFF/ |
| H A D | improper_distharm.cpp | 66 double eimproper,f1[3],f2[3],f3[3],f4[3]; in compute() local
69 eimproper = 0.0; in compute()
142 if (eflag) eimproper = domega; in compute()
193 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4, in compute()
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| H A D | improper_sqdistharm.cpp | 66 double eimproper,f1[3],f2[3],f3[3],f4[3]; in compute() local
69 eimproper = 0.0; in compute()
141 if (eflag) eimproper = domega; in compute()
193 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4, in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | improper.cpp | 185 double eimproper, double *f1, double *f3, double *f4, in ev_tally() argument
194 if (newton_bond) energy += eimproper; in ev_tally()
196 eimproperquarter = 0.25*eimproper; in ev_tally()
204 eimproperquarter = 0.25*eimproper; in ev_tally()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/ |
| H A D | improper_inversion_harmonic.cpp | 134 double eimproper,f1[3],f2[3],f3[3],f4[3]; in invang() local
143 eimproper = 0.0; in invang()
179 if (eflag) eimproper = kw[type]*(domega*domega); in invang()
248 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4, in invang()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/ |
| H A D | improper_harmonic_intel.cpp | 247 flt_t eimproper; local
248 if (EFLAG) eimproper = a*domega;
317 IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
323 IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
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| H A D | improper_cvff_intel.cpp | 294 flt_t eimproper; local
295 if (EFLAG) eimproper = fc.fc[type].k * p;
364 IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
370 IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/ |
| H A D | improper_class2.cpp | 72 double eimproper; in compute() local
92 eimproper = 0.0; in compute()
201 if (eflag) eimproper = k0[type]*d2chi; in compute()
465 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper, in compute()
619 double eimproper; in angleangle() local
691 if (eflag) eimproper = aa_k2[type] * dthABC * dthABD + in angleangle()
802 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper, in angleangle()
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