/dports/science/lammps/lammps-stable_29Sep2021/src/SHOCK/ |
H A D | fix_msst.cpp | 272 dthalf = 0.5 * update->dt; in init() 457 * exp(-B * dthalf); in initial_integrate() 460 0.5 * (B * B * omega[sd] - A * B ) * dthalf * dthalf; in initial_integrate() 486 0.5 * (D * D * v[i][k] + C * D ) * dthalf * dthalf; in initial_integrate() 507 0.5 * (D * D * v[i][k] + C * D ) * dthalf * dthalf; in initial_integrate() 545 0.5 * (D * D * v[i][k] + C * D ) * dthalf * dthalf; in initial_integrate() 565 0.5 * (D * D * v[i][k] + C * D ) * dthalf * dthalf; in initial_integrate() 663 0.5 * (D * D * v[i][k] + C * D ) * dthalf * dthalf; in final_integrate() 683 0.5 * (D * D * v[i][k] + C * D ) * dthalf * dthalf; in final_integrate() 715 ( exp(B * dthalf) - 1.0 ) / B ) * exp(-B * dthalf); in final_integrate() [all …]
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H A D | fix_msst.h | 44 double dtv, dtf, dthalf; // full and half step sizes
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/dports/science/lammps/lammps-stable_29Sep2021/src/QTB/ |
H A D | fix_qbmsst.cpp | 309 dthalf = 0.5 * update->dt; in init() 585 if (B * dthalf > 1.0e-06) { in initial_integrate() 587 * exp(-B * dthalf); in initial_integrate() 590 0.5 * (B * B * omega[sd] - A * B ) * dthalf * dthalf; in initial_integrate() 607 double expd = exp(D * dthalf); in initial_integrate() 611 0.5 * (D * D * v[i][k] + C * D ) * dthalf * dthalf; in initial_integrate() 644 0.5 * (D * D * v[i][k] + C * D ) * dthalf * dthalf; in initial_integrate() 712 0.5 * (D * D * v[i][k] + C * D ) * dthalf * dthalf; in final_integrate() 743 if (B * dthalf > 1.0e-06) { in final_integrate() 745 ( exp(B * dthalf) - 1.0 ) / B ) * exp(-B * dthalf); in final_integrate() [all …]
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H A D | fix_qbmsst.h | 69 double dthalf; // half step size variable
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/dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/engine/ |
H A D | barostats.py | 304 dthalf = self.dt*0.5 305 dthalf2 = dthalf**2 306 dthalf3 = dthalf**3/3.0 311 self.p += dthalf*3.0*( self.cell.V* ( self.press - self.beads.nbeads*self.pext ) + 323 self.beads.p += depstrip(self.forces.f)*dthalf 423 dthalf = self.dt*0.5 424 dthalf2 = dthalf**2 425 dthalf3 = dthalf**3/3.0 431 self.p += dthalf*3.0*( self.cell.V* ( self.press - self.beads.nbeads*self.pext ) + 434 self.beads.p += depstrip(self.forces.f)*dthalf
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/dports/science/lammps/lammps-stable_29Sep2021/src/EFF/ |
H A D | fix_nvt_sllod_eff.cpp | 114 v[i][0] = v[i][0]*factor_eta - dthalf*vdelu[0]; in nh_v_temp() 115 v[i][1] = v[i][1]*factor_eta - dthalf*vdelu[1]; in nh_v_temp() 116 v[i][2] = v[i][2]*factor_eta - dthalf*vdelu[2]; in nh_v_temp() 120 dthalf*sqrt(vdelu[0]*vdelu[0]+vdelu[1]*vdelu[1]+vdelu[2]*vdelu[2]); in nh_v_temp()
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/dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/ |
H A D | fix_nvt_sllod_intel.cpp | 111 v[i][0] = v[i][0]*factor_eta - dthalf*vdelu[0]; in nh_v_temp() 112 v[i][1] = v[i][1]*factor_eta - dthalf*vdelu[1]; in nh_v_temp() 113 v[i][2] = v[i][2]*factor_eta - dthalf*vdelu[2]; in nh_v_temp()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | fix_nvt_sllod.cpp | 114 v[i][0] = v[i][0]*factor_eta - dthalf*vdelu[0]; in nh_v_temp() 115 v[i][1] = v[i][1]*factor_eta - dthalf*vdelu[1]; in nh_v_temp() 116 v[i][2] = v[i][2]*factor_eta - dthalf*vdelu[2]; in nh_v_temp()
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H A D | fix_nh.cpp | 690 dthalf = 0.5 * update->dt; in init() 693 dto = dthalf; in init() 957 dthalf = 0.5 * step_respa[ilevel]; in initial_integrate_respa() 1030 dthalf = 0.5 * step_respa[ilevel]; in final_integrate_respa() 1725 dthalf = 0.5 * update->dt; in reset_dt() 1728 dto = dthalf; in reset_dt() 1816 factor_eta = exp(-ncfac*dthalf*eta_dot[0]); in nhc_temp_integrate() 1830 eta[ich] += ncfac*dthalf*eta_dot[ich]; in nhc_temp_integrate() 1923 etap[ich] += ncfac*dthalf*etap_dot[ich]; in nhc_press_integrate() 2298 omega_dot[i] += f_omega*dthalf; in nh_omega_dot() [all …]
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H A D | fix_nh.h | 47 double dtv, dtf, dthalf, dt4, dt8, dto; variable
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | fix_nvt_sllod_omp.cpp | 122 v[i].x = v[i].x*factor_eta - dthalf*vdelu0; in nh_v_temp() 123 v[i].y = v[i].y*factor_eta - dthalf*vdelu1; in nh_v_temp() 124 v[i].z = v[i].z*factor_eta - dthalf*vdelu2; in nh_v_temp()
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H A D | fix_nh_omp.cpp | 248 v[i].x += -dthalf*(v[i].y*omega_dot[5] + v[i].z*omega_dot[4]); in nh_v_press() 249 v[i].y += -dthalf*v[i].z*omega_dot[3]; in nh_v_press() 268 v[i].x += -dthalf*(v[i].y*omega_dot[5] + v[i].z*omega_dot[4]); in nh_v_press() 269 v[i].y += -dthalf*v[i].z*omega_dot[3]; in nh_v_press()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MANIFOLD/ |
H A D | fix_nvt_manifold_rattle.cpp | 87 dthalf = dt4 = dt8 = 0; in FixNVTManifoldRattle() 272 factor_eta = exp(-dthalf*eta_dot[0]); in nhc_temp_integrate() 277 dthalf, eta_dot[0]); in nhc_temp_integrate() 293 eta[ich] += dthalf*eta_dot[ich]; in nhc_temp_integrate() 365 dthalf = 0.5 * update->dt; in reset_dt()
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H A D | fix_nvt_manifold_rattle.h | 71 double dthalf, dt4, dt8; variable
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | fix_nvt_sllod_kokkos.cpp | 146 v(i,0) = v(i,0)*this->factor_eta - this->dthalf*vdelu(i,0); in operator ()() 147 v(i,1) = v(i,1)*this->factor_eta - this->dthalf*vdelu(i,1); in operator ()() 148 v(i,2) = v(i,2)*this->factor_eta - this->dthalf*vdelu(i,2); in operator ()()
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/dports/science/lammps/lammps-stable_29Sep2021/lib/poems/ |
H A D | workspace.h | 69 …nt, int **&jointbody, double **&xjoint, int& nfree, int*freelist, double dthalf, double dtv, doubl… 77 void SetLammpsValues(double dtv, double dthalf, double tempcon);
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H A D | workspace.cpp | 81 void Workspace::SetLammpsValues(double dtv, double dthalf, double tempcon){ in SetLammpsValues() argument 82 Thalf = dthalf; in SetLammpsValues() 88 …nt, int **&jointbody, double **&xjoint, int& nfree, int*freelist, double dthalf, double dtv, doubl… in MakeSystem() argument 90 SetLammpsValues(dtv, dthalf, tempcon); in MakeSystem()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/poems/ |
H A D | workspace.h | 75 …nt, int **&jointbody, double **&xjoint, int& nfree, int*freelist, double dthalf, double dtv, doubl… 83 void SetLammpsValues(double dtv, double dthalf, double tempcon);
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H A D | workspace.cpp | 103 void Workspace::SetLammpsValues(double dtv, double dthalf, double tempcon){ in SetLammpsValues() argument 104 Thalf = dthalf; in SetLammpsValues() 111 …nt, int **&jointbody, double **&xjoint, int& nfree, int*freelist, double dthalf, double dtv, doubl… in MakeSystem() argument 113 SetLammpsValues(dtv, dthalf, tempcon); in MakeSystem()
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/dports/science/lammps/lammps-stable_29Sep2021/src/BOCS/ |
H A D | fix_bocs.cpp | 550 dthalf = 0.5 * update->dt; in init() 553 dto = dthalf; in init() 1049 dthalf = 0.5 * step_respa[ilevel]; in initial_integrate_respa() 1122 dthalf = 0.5 * step_respa[ilevel]; in final_integrate_respa() 1832 dthalf = 0.5 * update->dt; in reset_dt() 1835 dto = dthalf; in reset_dt() 1923 factor_eta = exp(-ncfac*dthalf*eta_dot[0]); in nhc_temp_integrate() 1937 eta[ich] += ncfac*dthalf*eta_dot[ich]; in nhc_temp_integrate() 2030 etap[ich] += ncfac*dthalf*etap_dot[ich]; in nhc_press_integrate() 2405 omega_dot[i] += f_omega*dthalf; in nh_omega_dot() [all …]
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H A D | fix_bocs.h | 56 double dtv, dtf, dthalf, dt4, dt8, dto; variable
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/dports/science/lammps/lammps-stable_29Sep2021/src/DRUDE/ |
H A D | fix_tgnh_drude.cpp | 637 dthalf = 0.5 * update->dt; in init() 640 dto = dthalf; in init() 975 dthalf = 0.5 * step_respa[ilevel]; in initial_integrate_respa() 1048 dthalf = 0.5 * step_respa[ilevel]; in final_integrate_respa() 1596 dthalf = 0.5 * update->dt; in reset_dt() 1599 dto = dthalf; in reset_dt() 1755 eta[ich] += ncfac * dthalf * eta_dot[ich]; in propagate() 1839 etap[ich] += ncfac*dthalf*etap_dot[ich]; in nhc_press_integrate() 1841 factor_etap = exp(-ncfac*dthalf*etap_dot[0]); in nhc_press_integrate() 2255 omega_dot[i] += f_omega*dthalf; in nh_omega_dot() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/POEMS/ |
H A D | fix_poems.h | 57 double dtv, dtf, dthalf; variable
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/ |
H A D | fix_npt_cauchy.cpp | 725 dthalf = 0.5 * update->dt; in init() 728 dto = dthalf; in init() 981 dthalf = 0.5 * step_respa[ilevel]; in initial_integrate_respa() 1054 dthalf = 0.5 * step_respa[ilevel]; in final_integrate_respa() 1749 dthalf = 0.5 * update->dt; in reset_dt() 1752 dto = dthalf; in reset_dt() 1840 factor_eta = exp(-ncfac*dthalf*eta_dot[0]); in nhc_temp_integrate() 1854 eta[ich] += ncfac*dthalf*eta_dot[ich]; in nhc_temp_integrate() 1946 etap[ich] += ncfac*dthalf*etap_dot[ich]; in nhc_press_integrate() 2335 omega_dot[i] += f_omega*dthalf; in nh_omega_dot() [all …]
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/POEMS/ |
H A D | fix_poems.h | 98 double dtv,dtf,dthalf;
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