/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/ |
H A D | FftContainer.h | 25 fftw_complex* kspace; variable 55 kspace[i][0] *= factor; in fixKsNorm() 56 kspace[i][1] *= factor; in fixKsNorm() 72 kspace = (fftw_complex*)fftw_malloc(fullSize * sizeof(fftw_complex)); in FftContainer() 73 plan_ = fftw_plan_dft_3d(nx_, ny_, nz_, rspace, kspace, -1, FFTW_ESTIMATE); in FftContainer() 80 fftw_free(kspace); in ~FftContainer() 100 l2norm += (kspace[i][0] * kspace[i][0] + kspace[i][1] * kspace[i][1]); in getL2NormKS() 112 double FftContainer::getKsValue(int x, int y, int z, int cplex) const { return kspace[getIndex(x, y… in getKsValue() 116 kspace[getIndex(x, y, z)][cplex] = value; in setKsValue()
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/dports/science/lammps/lammps-stable_29Sep2021/src/FEP/ |
H A D | compute_fep.cpp | 310 if (chgflag && force->kspace && force->kspace->compute_flag) { in compute_vector() 311 force->kspace->compute(eflag,vflag); in compute_vector() 327 if (chgflag && force->kspace && force->kspace->compute_flag) { in compute_vector() 328 force->kspace->compute(eflag,vflag); in compute_vector() 368 if (chgflag && force->kspace) eng_pair += force->kspace->energy; in compute_epair() 417 if (chgflag && force->kspace) force->kspace->qsum_qsq(); in perturb_params() 461 if (chgflag && force->kspace) force->kspace->qsum_qsq(); in restore_params() 477 if (force->kspace) { in allocate_storage() 554 if (force->kspace) { in backup_qfev() 555 energy_orig = force->kspace->energy; in backup_qfev() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | verlet_kokkos.cpp | 152 if (force->kspace) { in setup() 153 force->kspace->setup(); in setup() 155 atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); in setup() 156 force->kspace->compute(eflag,vflag); in setup() 157 atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); in setup() 241 if (force->kspace) { in setup_minimal() 242 force->kspace->setup(); in setup_minimal() 244 atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); in setup_minimal() 245 force->kspace->compute(eflag,vflag); in setup_minimal() 246 atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); in setup_minimal() [all …]
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H A D | min_kokkos.cpp | 203 if (force->kspace) { in setup() 204 force->kspace->setup(); in setup() 206 atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); in setup() 208 atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); in setup() 310 if (force->kspace) { in setup_minimal() 311 force->kspace->setup(); in setup_minimal() 313 atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); in setup_minimal() 315 atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); in setup_minimal() 491 atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); in energy_force() 492 force->kspace->compute(eflag,vflag); in energy_force() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | compute_efield_atom.cpp | 85 if (!force->kspace) kspaceflag = 0; in init() 108 if (force->kspace) { in setup() 110 efield_kspace = ((PPPMDielectric*)force->kspace)->efield; in setup() 112 efield_kspace = ((MSMDielectric*)force->kspace)->efield; in setup() 154 if (force->kspace && force->kspace->tip4pflag) nkspace += atom->nghost; in compute_peratom() 171 if (kspaceflag && force->kspace) { in compute_peratom() 179 if (force->newton || (force->kspace && force->kspace->tip4pflag)) in compute_peratom()
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H A D | pair_lj_cut_coul_msm_dielectric.cpp | 75 if (force->kspace->scalar_pressure_flag && vflag) { in compute() 164 egamma = 1.0 - (r / cut_coul) * force->kspace->gamma(r / cut_coul); in compute() 165 fgamma = 1.0 + (rsq / cut_coulsq) * force->kspace->dgamma(r / cut_coul); in compute() 200 if (!(force->kspace->scalar_pressure_flag && vflag)) { in compute() 277 if (force->kspace->scalar_pressure_flag && vflag) { in compute() 301 egamma = 1.0 - (r / cut_coul) * force->kspace->gamma(r / cut_coul); in single() 302 fgamma = 1.0 + (rsq / cut_coulsq) * force->kspace->dgamma(r / cut_coul); in single() 367 if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); in init_style() 368 g_ewald = force->kspace->g_ewald; in init_style()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | fix_tune_kspace.cpp | 89 if (!force->kspace) in init() 95 if (force->kspace->dispersionflag) in init() 97 if (force->kspace->tip4pflag) in init() 99 if (force->kspace->dipoleflag) in init() 103 double old_acc = force->kspace->accuracy/force->kspace->two_charge_force; in init() 118 if (!force->kspace) return; in pre_exchange() 221 old_slabflag = force->kspace->slabflag; in store_old_kspace_settings() 222 old_slab_volfactor = force->kspace->slab_volfactor; in store_old_kspace_settings() 273 force->kspace->settings(1,&tmp_acc_str); in update_kspace_style() 275 force->kspace->slabflag = old_slabflag; in update_kspace_style() [all …]
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H A D | pair_coul_msm.cpp | 50 if (force->kspace->scalar_pressure_flag && vflag) { in compute() 107 egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); in compute() 108 fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul); in compute() 147 if (force->kspace->scalar_pressure_flag) in compute() 156 if (vflag_fdotr && !force->kspace->scalar_pressure_flag) in compute() 158 if (force->kspace->scalar_pressure_flag && vflag) in compute() 176 egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); in single() 177 fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul); in single()
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H A D | pair_buck_coul_msm.cpp | 57 if (force->kspace->scalar_pressure_flag && vflag) { in compute() 124 egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); in compute() 125 fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul); in compute() 136 if (!(force->kspace->scalar_pressure_flag && vflag)) { in compute() 193 if (force->kspace->scalar_pressure_flag && vflag) { in compute() 217 egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); in single() 218 fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul); in single()
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H A D | pair_born_coul_msm.cpp | 60 if (force->kspace->scalar_pressure_flag && vflag) { in compute() 127 egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); in compute() 128 fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul); in compute() 140 if (!(force->kspace->scalar_pressure_flag && vflag)) { in compute() 197 if (force->kspace->scalar_pressure_flag && vflag) { in compute() 221 egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); in single() 222 fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul); in single()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | compute_group_group.cpp | 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() 142 else kspace = nullptr; in init() 328 double *vector_kspace = force->kspace->f2group; in kspace_contribution() 330 force->kspace->compute_group_group(groupbit,jgroupbit,0); in kspace_contribution() 331 scalar += 2.0*force->kspace->e2group; in kspace_contribution() 340 force->kspace->compute_group_group(groupbit,jgroupbit,1); in kspace_contribution() 341 scalar -= force->kspace->e2group; in kspace_contribution() 357 double volume = xprd*yprd*zprd*force->kspace->slab_volfactor; in kspace_contribution() [all …]
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H A D | compute_pe_atom.cpp | 115 if (force->kspace && force->kspace->tip4pflag) nkspace += atom->nghost; in compute_peratom() 148 if (kspaceflag && force->kspace && force->kspace->compute_flag) { in compute_peratom() 149 double *eatom = force->kspace->eatom; in compute_peratom() 161 if (force->newton || (force->kspace && force->kspace->tip4pflag)) in compute_peratom()
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H A D | verlet.cpp | 146 if (force->kspace) { in setup() 147 force->kspace->setup(); in setup() 148 if (kspace_compute_flag) force->kspace->compute(eflag,vflag); in setup() 149 else force->kspace->compute_dummy(eflag,vflag); in setup() 208 if (force->kspace) { in setup_minimal() 209 force->kspace->setup(); in setup_minimal() 210 if (kspace_compute_flag) force->kspace->compute(eflag,vflag); in setup_minimal() 211 else force->kspace->compute_dummy(eflag,vflag); in setup_minimal() 325 force->kspace->compute(eflag,vflag); in run()
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H A D | force.cpp | 60 kspace = nullptr; in Force() 150 if (kspace) delete kspace; in ~Force() 157 kspace = nullptr; in ~Force() 180 if (kspace) kspace->init(); // kspace must come before pair in init() 657 if (kspace) delete kspace; in create_kspace() 660 kspace = new_kspace(style,trysuffix,sflag); in create_kspace() 721 if (exact && (word == kspace_style)) return kspace; in kspace_match() 722 else if (!exact && utils::strmatch(kspace_style,word)) return kspace; in kspace_match() 845 if (kspace) bytes += kspace->memory_usage(); in memory_usage()
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H A D | compute_centroid_stress_atom.cpp | 145 if (kspaceflag && force->kspace) in init() 146 if (force->kspace->centroidstressflag == CENTROID_NOTAVAIL) in init() 192 if (force->kspace && force->kspace->tip4pflag) nkspace += atom->nghost; in compute_peratom() 257 if (kspaceflag && force->kspace && force->kspace->compute_flag) { in compute_peratom() 258 double **vatom = force->kspace->vatom; in compute_peratom() 293 (force->kspace && force->kspace->tip4pflag && force->kspace->compute_flag)) in compute_peratom()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | compute_group_group.cpp | 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() 161 else kspace = NULL; in init() 334 double *vector_kspace = force->kspace->f2group; in kspace_contribution() 336 force->kspace->compute_group_group(groupbit,jgroupbit,0); in kspace_contribution() 337 scalar += 2.0*force->kspace->e2group; in kspace_contribution() 346 force->kspace->compute_group_group(groupbit,jgroupbit,1); in kspace_contribution() 347 scalar -= force->kspace->e2group; in kspace_contribution() 363 double volume = xprd*yprd*zprd*force->kspace->slab_volfactor; in kspace_contribution() [all …]
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H A D | compute_pe_atom.cpp | 141 if (force->kspace && force->kspace->tip4pflag) nkspace += atom->nghost; in compute_peratom() 174 if (kspaceflag && force->kspace) { in compute_peratom() 175 double *eatom = force->kspace->eatom; in compute_peratom() 181 if (force->newton || (force->kspace && force->kspace->tip4pflag)) in compute_peratom()
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H A D | verlet.cpp | 186 if (force->kspace) { in setup() 187 force->kspace->setup(); in setup() 188 if (kspace_compute_flag) force->kspace->compute(eflag,vflag); in setup() 189 else force->kspace->compute_dummy(eflag,vflag); in setup() 248 if (force->kspace) { in setup_minimal() 249 force->kspace->setup(); in setup_minimal() 250 if (kspace_compute_flag) force->kspace->compute(eflag,vflag); in setup_minimal() 251 else force->kspace->compute_dummy(eflag,vflag); in setup_minimal() 356 force->kspace->compute(eflag,vflag); in run()
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H A D | force.cpp | 103 kspace = NULL; in Force() 148 if (kspace) delete kspace; in ~Force() 160 if (kspace) kspace->init(); // kspace must come before pair in init() 597 if (kspace) delete kspace; in create_kspace() 600 kspace = new_kspace(narg,arg,suffix,sflag); in create_kspace() 660 if (exact && strcmp(kspace_style,word) == 0) return kspace; in kspace_match() 661 else if (!exact && strstr(kspace_style,word)) return kspace; in kspace_match() 860 if (kspace) bytes += static_cast<bigint> (kspace->memory_usage()); in memory_usage()
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H A D | min.cpp | 190 if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1; in init() 304 if (force->kspace) { in setup() 305 force->kspace->setup(); in setup() 306 if (kspace_compute_flag) force->kspace->compute(eflag,vflag); in setup() 307 else force->kspace->compute_dummy(eflag,vflag); in setup() 384 if (force->kspace) { in setup_minimal() 385 force->kspace->setup(); in setup_minimal() 386 if (kspace_compute_flag) force->kspace->compute(eflag,vflag); in setup_minimal() 387 else force->kspace->compute_dummy(eflag,vflag); in setup_minimal() 529 force->kspace->compute(eflag,vflag); in energy_force()
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | fix_tune_kspace.rst | 1 .. index:: fix tune/kspace 3 fix tune/kspace command 11 fix ID group-ID tune/kspace N 14 * tune/kspace = style name of this fix command 22 fix 2 all tune/kspace 100 27 This fix tests each kspace style (Ewald, PPPM, and MSM), and 31 of this fix will automatically select other kspace parameters 32 to use for maximum simulation speed. The kspace parameters may 38 (kspace) while meeting the user-prescribed accuracy requirement. A 41 short tests of various kspace parameter sets, this fix allows [all …]
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H A D | Howto_dispersion.rst | 7 Fourier transform, the so called reciprocal-space or kspace part. For 10 real-space and the kspace error. The just mentioned facts are true 14 errors on the results: The kspace error of the PPPM for Coulomb and 19 real-space error has a much stronger effect than the kspace error on 21 way that this error is much smaller than the kspace error. 24 parameters via the kspace modify command, parameters will be tuned 25 such that the real-space error and the kspace error are equal. This 31 The first approach is to set desired real-space an kspace accuracies 33 force/disp/kspace* commands. Note that the accuracies have to be 36 accurate and efficient computations for the real-space and kspace [all …]
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H A D | compute_efield_atom.rst | 22 compute 1 all efield/atom pair yes kspace no 35 The compute should only enabled with pair and kspace styles that are provided 46 For the *pair* and *kspace* keywords, the real-space and reciprocal-space 73 The option defaults are pair = yes and kspace = yes.
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/dports/science/lammps/lammps-stable_29Sep2021/src/MC/ |
H A D | fix_charge_regulation.cpp | 397 if (force->kspace) force->kspace->qsum_qsq(); in forward_acid() 417 if (force->kspace) force->kspace->qsum_qsq(); in forward_acid() 465 if (force->kspace) force->kspace->qsum_qsq(); in backward_acid() 536 if (force->kspace) force->kspace->qsum_qsq(); in forward_base() 555 if (force->kspace) force->kspace->qsum_qsq(); in forward_base() 602 if (force->kspace) force->kspace->qsum_qsq(); in backward_base() 666 if (force->kspace) force->kspace->qsum_qsq(); in forward_ions() 782 if (force->kspace) force->kspace->qsum_qsq(); in forward_ions_multival() 806 if (force->kspace) force->kspace->qsum_qsq(); in forward_ions_multival() 879 if (force->kspace) force->kspace->qsum_qsq(); in backward_ions_multival() [all …]
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/dports/sysutils/py-salt/salt-3004.1/salt/modules/ |
H A D | cassandra_mod.py | 181 for kspace in ksps: 182 ret[kspace] = list(sys.get_keyspace_column_families(kspace).keys())
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