/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | compute_group_group.h | 40 double e_self, e_correction; variable
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | ewalds.F | 300 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 D | fist_energy_types.F | 23 REAL(kind=dp) :: kin, pot, e_gspace, e_self, e_neut, e_bonded, e_induction component
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | ewalds.F | 300 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 D | fist_energy_types.F | 23 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 D | lal_coul_dsf.cu | 78 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 D | lal_lj_dsf.cu | 85 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 D | lal_born_coul_wolf_cs.cu | 87 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 D | lal_born_coul_wolf.cu | 86 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 D | lal_coul_dsf.cu | 75 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 D | lal_lj_dsf.cu | 82 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 D | lal_born_coul_wolf.cu | 83 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 D | pair_coul_wolf_cs.cpp | 46 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in compute() local
|
H A D | pair_born_coul_dsf_cs.cpp | 87 double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; in compute() local
|
H A D | pair_born_coul_wolf_cs.cpp | 47 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 D | paw_mult_energy.F | 107 real*8 e_self local
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_mult/ |
H A D | paw_mult_energy.F | 107 real*8 e_self local
|
/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | msm_dielectric.cpp | 227 double e_self = qsqsum*gamma(0.0)/cutoff; in compute() local
|
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | pair_coul_wolf_omp.cpp | 89 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in eval() local
|
H A D | pair_coul_dsf_omp.cpp | 124 double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; in eval() local
|
H A D | pair_lj_cut_coul_wolf_omp.cpp | 87 double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self; in eval() local
|
H A D | pair_lj_cut_coul_dsf_omp.cpp | 129 double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; in eval() local
|
H A D | pair_born_coul_wolf_omp.cpp | 89 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 D | pair_coul_wolf_kokkos.cpp | 244 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 D | pair_coul_dsf_gpu.cpp | 237 double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; in cpu_compute() local
|