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Searched refs:dthalf (Results 1 – 25 of 34) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/SHOCK/
H A Dfix_msst.cpp272 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 …]
H A Dfix_msst.h44 double dtv, dtf, dthalf; // full and half step sizes
/dports/science/lammps/lammps-stable_29Sep2021/src/QTB/
H A Dfix_qbmsst.cpp309 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 …]
H A Dfix_qbmsst.h69 double dthalf; // half step size variable
/dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/engine/
H A Dbarostats.py304 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
/dports/science/lammps/lammps-stable_29Sep2021/src/EFF/
H A Dfix_nvt_sllod_eff.cpp114 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/
H A Dfix_nvt_sllod_intel.cpp111 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dfix_nvt_sllod.cpp114 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()
H A Dfix_nh.cpp690 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 …]
H A Dfix_nh.h47 double dtv, dtf, dthalf, dt4, dt8, dto; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dfix_nvt_sllod_omp.cpp122 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()
H A Dfix_nh_omp.cpp248 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/MANIFOLD/
H A Dfix_nvt_manifold_rattle.cpp87 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()
H A Dfix_nvt_manifold_rattle.h71 double dthalf, dt4, dt8; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dfix_nvt_sllod_kokkos.cpp146 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 ()()
/dports/science/lammps/lammps-stable_29Sep2021/lib/poems/
H A Dworkspace.h69 …nt, int **&jointbody, double **&xjoint, int& nfree, int*freelist, double dthalf, double dtv, doubl…
77 void SetLammpsValues(double dtv, double dthalf, double tempcon);
H A Dworkspace.cpp81 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()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/poems/
H A Dworkspace.h75 …nt, int **&jointbody, double **&xjoint, int& nfree, int*freelist, double dthalf, double dtv, doubl…
83 void SetLammpsValues(double dtv, double dthalf, double tempcon);
H A Dworkspace.cpp103 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/BOCS/
H A Dfix_bocs.cpp550 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 …]
H A Dfix_bocs.h56 double dtv, dtf, dthalf, dt4, dt8, dto; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/DRUDE/
H A Dfix_tgnh_drude.cpp637 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/POEMS/
H A Dfix_poems.h57 double dtv, dtf, dthalf; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/
H A Dfix_npt_cauchy.cpp725 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 …]
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/POEMS/
H A Dfix_poems.h98 double dtv,dtf,dthalf;

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