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Searched defs:e_self (Results 1 – 25 of 43) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dcompute_group_group.h40 double e_self, e_correction; variable
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dewalds.F300 SUBROUTINE ewald_self(ewald_env, cell, atomic_kind_set, local_particles, e_self, & argument
307 REAL(KIND=dp), INTENT(OUT) :: e_self, e_neut local
386 SUBROUTINE ewald_self_atom(ewald_env, atomic_kind_set, local_particles, e_self, & argument
392 REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: e_self(:) local
450 SUBROUTINE ewald_print(iw, pot_nonbond, e_gspace, e_self, e_neut, e_bonded) argument
453 REAL(KIND=dp), INTENT(IN) :: pot_nonbond, e_gspace, e_self, e_neut, & local
H A Dfist_energy_types.F23 REAL(kind=dp) :: kin, pot, e_gspace, e_self, e_neut, e_bonded, e_induction component
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dewalds.F300 SUBROUTINE ewald_self(ewald_env, cell, atomic_kind_set, local_particles, e_self, & argument
307 REAL(KIND=dp), INTENT(OUT) :: e_self, e_neut local
386 SUBROUTINE ewald_self_atom(ewald_env, atomic_kind_set, local_particles, e_self, & argument
392 REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: e_self(:) local
450 SUBROUTINE ewald_print(iw, pot_nonbond, e_gspace, e_self, e_neut, e_bonded) argument
453 REAL(KIND=dp), INTENT(IN) :: pot_nonbond, e_gspace, e_self, e_neut, & local
H A Dfist_energy_types.F23 REAL(kind=dp) :: kin, pot, e_gspace, e_self, e_neut, e_bonded, e_induction component
/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/
H A Dlal_coul_dsf.cu78 acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * in k_coul_dsf() local
180 acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * in k_coul_dsf_fast() local
H A Dlal_lj_dsf.cu85 acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * in k_lj_dsf() local
216 acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * in k_lj_dsf_fast() local
H A Dlal_born_coul_wolf_cs.cu87 acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) * in k_born_coul_wolf_cs() local
228 acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) * in k_born_coul_wolf_cs_fast() local
H A Dlal_born_coul_wolf.cu86 acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) * in k_born_coul_wolf() local
226 acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) * in k_born_coul_wolf_fast() local
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/gpu/
H A Dlal_coul_dsf.cu75 acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * in k_coul_dsf() local
176 acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * in k_coul_dsf_fast() local
H A Dlal_lj_dsf.cu82 acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * in k_lj_dsf() local
210 acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) * in k_lj_dsf_fast() local
H A Dlal_born_coul_wolf.cu83 acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) * in k_born_wolf() local
216 acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) * in k_born_wolf_fast() local
/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/
H A Dpair_coul_wolf_cs.cpp46 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in compute() local
H A Dpair_born_coul_dsf_cs.cpp87 double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; in compute() local
H A Dpair_born_coul_wolf_cs.cpp47 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in compute() local
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_mult/
H A Dpaw_mult_energy.F107 real*8 e_self local
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_mult/
H A Dpaw_mult_energy.F107 real*8 e_self local
/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/
H A Dmsm_dielectric.cpp227 double e_self = qsqsum*gamma(0.0)/cutoff; in compute() local
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_coul_wolf_omp.cpp89 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in eval() local
H A Dpair_coul_dsf_omp.cpp124 double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; in eval() local
H A Dpair_lj_cut_coul_wolf_omp.cpp87 double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self; in eval() local
H A Dpair_lj_cut_coul_dsf_omp.cpp129 double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; in eval() local
H A Dpair_born_coul_wolf_omp.cpp89 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in eval() local
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dpair_coul_wolf_kokkos.cpp244 const F_FLOAT e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e; in operator ()() local
/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/
H A Dpair_coul_dsf_gpu.cpp237 double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; in cpu_compute() local

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