| /dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
| H A D | compute_efield_atom.cpp | 53 kspaceflag = 0; in ComputeEfieldAtom()
57 kspaceflag = 1; in ComputeEfieldAtom()
62 else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; in ComputeEfieldAtom()
85 if (!force->kspace) kspaceflag = 0; in init()
114 kspaceflag = 1; in setup()
171 if (kspaceflag && force->kspace) { in compute_peratom()
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| H A D | fix_polarize_bem_icc.cpp | 80 kspaceflag = 0; in FixPolarizeBEMICC()
173 kspaceflag = 1; in setup()
183 if (kspaceflag == 1) { // users specified kspace yes in setup()
185 kspaceflag = 0; in setup()
235 if (kspaceflag) force->kspace->compute(eflag, vflag); in compute_induced_charges()
244 if (kspaceflag) { in compute_induced_charges()
266 if (kspaceflag) force->kspace->compute(eflag, vflag); in compute_induced_charges()
278 if (kspaceflag) { in compute_induced_charges()
359 kspaceflag = 1; in modify_param()
361 kspaceflag = 0; in modify_param()
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| H A D | fix_polarize_bem_gmres.cpp | 95 kspaceflag = 0; in FixPolarizeBEMGMRES()
267 if (kspaceflag) { in setup()
337 if (kspaceflag) force->kspace->compute(eflag, vflag); in compute_induced_charges()
352 if (kspaceflag) { in compute_induced_charges()
611 if (kspaceflag) force->kspace->compute(eflag, vflag); in apply_operator()
627 if (kspaceflag) { in apply_operator()
679 if (kspaceflag) force->kspace->compute(eflag, vflag); in update_residual()
699 if (kspaceflag) { in update_residual()
800 kspaceflag = 1; in modify_param()
802 kspaceflag = 0; in modify_param()
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| H A D | compute_efield_atom.h | 40 int kspaceflag; variable
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | compute_pe.cpp | 80 kspaceflag = 1; in ComputePE()
85 kspaceflag = 0; in ComputePE()
93 else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; in ComputePE()
121 if (kspaceflag && force->kspace) scalar += force->kspace->energy; in compute_scalar()
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| H A D | compute_group_group.cpp | 97 kspaceflag = 0; in ComputeGroupGroup()
111 if (strcmp(arg[iarg+1],"yes") == 0) kspaceflag = 1; in ComputeGroupGroup()
112 else if (strcmp(arg[iarg+1],"no") == 0) kspaceflag = 0; in ComputeGroupGroup()
150 if (kspaceflag && force->kspace == NULL) in init()
152 if (kspaceflag && force->kspace->group_group_enable == 0) in init()
160 if (kspaceflag) kspace = force->kspace; in init()
165 if (kspaceflag) { in init()
209 if (kspaceflag) kspace_contribution(); in compute_scalar()
224 if (kspaceflag) kspace_contribution(); in compute_vector()
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| H A D | compute_pe_atom.cpp | 79 kspaceflag = 1; in ComputePEAtom()
83 kspaceflag = 0; in ComputePEAtom()
90 else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; in ComputePEAtom()
174 if (kspaceflag && force->kspace) { in compute_peratom()
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| H A D | compute_pressure.cpp | 102 kspaceflag = fixflag = 1; in ComputePressure()
107 kspaceflag = fixflag = 0; in ComputePressure()
115 else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; in ComputePressure()
120 kspaceflag = fixflag = 1; in ComputePressure()
190 if (kspaceflag && force->kspace) kspace_virial = force->kspace->virial; in init()
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| H A D | compute_stress_atom.cpp | 90 kspaceflag = 1; in ComputeStressAtom()
96 kspaceflag = 0; in ComputeStressAtom()
105 else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; in ComputeStressAtom()
110 kspaceflag = fixflag = 1; in ComputeStressAtom()
207 if (kspaceflag && force->kspace) { in compute_peratom()
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| H A D | compute_pe.h | 67 int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag;
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| H A D | compute_pe_atom.h | 70 int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag;
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| H A D | compute_stress_atom.h | 80 int kspaceflag,fixflag;
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| H A D | compute_pressure.h | 77 int fixflag,kspaceflag;
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | compute_group_group.cpp | 65 kspaceflag = 0; in ComputeGroupGroup()
81 if (strcmp(arg[iarg+1],"yes") == 0) kspaceflag = 1; in ComputeGroupGroup()
82 else if (strcmp(arg[iarg+1],"no") == 0) kspaceflag = 0; in ComputeGroupGroup()
131 if (kspaceflag && force->kspace == nullptr) in init()
133 if (kspaceflag && force->kspace->group_group_enable == 0) in init()
141 if (kspaceflag) kspace = force->kspace; in init()
146 if (kspaceflag) { in init()
187 if (kspaceflag) kspace_contribution(); in compute_scalar()
202 if (kspaceflag) kspace_contribution(); in compute_vector()
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| H A D | compute_pe.cpp | 49 kspaceflag = 1; in ComputePE()
54 kspaceflag = 0; in ComputePE()
69 kspaceflag = 1; in ComputePE()
102 if (kspaceflag && force->kspace) scalar += force->kspace->energy; in compute_scalar()
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| H A D | compute_pe_atom.cpp | 50 kspaceflag = 1; in ComputePEAtom()
55 kspaceflag = 0; in ComputePEAtom()
64 else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; in ComputePEAtom()
148 if (kspaceflag && force->kspace && force->kspace->compute_flag) { in compute_peratom()
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| H A D | compute_pressure.cpp | 74 kspaceflag = fixflag = 1; in ComputePressure()
79 kspaceflag = fixflag = 0; in ComputePressure()
118 else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; in ComputePressure()
123 kspaceflag = fixflag = 1; in ComputePressure()
224 if (kspaceflag && force->kspace) kspace_virial = force->kspace->virial; in init()
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| H A D | compute_stress_atom.cpp | 72 kspaceflag = 1; in ComputeStressAtom()
78 kspaceflag = 0; in ComputeStressAtom()
88 else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; in ComputeStressAtom()
93 kspaceflag = fixflag = 1; in ComputeStressAtom()
207 if (kspaceflag && force->kspace && force->kspace->compute_flag) { in compute_peratom()
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| H A D | compute_centroid_stress_atom.cpp | 72 kspaceflag = 1; in ComputeCentroidStressAtom()
78 kspaceflag = 0; in ComputeCentroidStressAtom()
88 else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; in ComputeCentroidStressAtom()
93 kspaceflag = fixflag = 1; in ComputeCentroidStressAtom()
145 if (kspaceflag && force->kspace) in init()
257 if (kspaceflag && force->kspace && force->kspace->compute_flag) { in compute_peratom()
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| H A D | compute_pe.h | 35 int pairflag, bondflag, angleflag, dihedralflag, improperflag, kspaceflag, fixflag;
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| H A D | compute_pe_atom.h | 39 int kspaceflag, fixflag; variable
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| H A D | compute_stress_atom.h | 39 int kspaceflag, fixflag, biasflag; variable
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| H A D | compute_centroid_stress_atom.h | 39 int kspaceflag, fixflag, biasflag; variable
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| H A D | compute_group_group.h | 41 int pairflag, kspaceflag, boundaryflag, molflag; variable
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| /dports/science/lammps/lammps-stable_29Sep2021/src/BOCS/ |
| H A D | compute_pressure_bocs.cpp | 79 kspaceflag = fixflag = 1; in ComputePressureBocs()
84 kspaceflag = fixflag = 0; in ComputePressureBocs()
93 else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; in ComputePressureBocs()
98 kspaceflag = fixflag = 1; in ComputePressureBocs()
185 if (kspaceflag && force->kspace) kspace_virial = force->kspace->virial; in init()
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