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Searched refs:pot_nonbond (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dfist_pol_scf.F74 … thermo, vg_coulomb, pot_nonbond, f_nonbond, fg_coulomb, use_virial, & argument
86 REAL(KIND=dp) :: vg_coulomb, pot_nonbond local
100 … thermo, vg_coulomb, pot_nonbond, f_nonbond, fg_coulomb, use_virial, &
105 … thermo, vg_coulomb, pot_nonbond, f_nonbond, fg_coulomb, use_virial, &
152 REAL(KIND=dp) :: vg_coulomb, pot_nonbond local
291 pot_nonbond = pot_nonbond + pot_nonbond_local
365 REAL(KIND=dp) :: vg_coulomb, pot_nonbond local
616 pot_nonbond = pot_nonbond + pot_nonbond_local
671 cell, particle_set, local_particles, vg_coulomb, pot_nonbond, thermo, & argument
683 REAL(KIND=dp), INTENT(OUT) :: vg_coulomb, pot_nonbond local
[all …]
H A Dfist_force.F83 REAL(KIND=dp) :: pot_nonbond, pot_g, pot_bond component
125 pot_nonbond, pot_opbend, pot_shell, pot_torsion, pot_urey_bradley, vg_coulomb, xdum1, & local
269 pot_nonbond = 0.0_dp
299 pot_nonbond, f_nonbond, pv_nonbond, &
305 pot_nonbond, f_nonbond, pv_nonbond, atprop_env=atprop_env, &
365 local_particles, thermo, vg_coulomb, pot_nonbond, f_nonbond, &
389 … particle_set, local_particles, vg_coulomb, pot_nonbond, thermo%e_neut, &
489 CALL ewald_print(iw2, pot_nonbond, vg_coulomb, thermo%e_self, thermo%e_neut, &
585 thermo%pot = pot_nonbond + pot_bond + pot_bend + pot_torsion + pot_opbend + &
810 CALL mp_sum(pot_nonbond, para_env%group)
[all …]
H A Dewalds.F450 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
464 '[hartree]', '= ', pot_nonbond
H A Dfist_nonbond_force.F83 pot_nonbond, f_nonbond, pv_nonbond, fshell_nonbond, fcore_nonbond, & argument
90 REAL(KIND=dp), INTENT(OUT) :: pot_nonbond local
146 pot_nonbond = 0.0_dp
504 pot_nonbond = pot_nonbond + etot
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dfist_pol_scf.F74 … thermo, vg_coulomb, pot_nonbond, f_nonbond, fg_coulomb, use_virial, & argument
86 REAL(KIND=dp) :: vg_coulomb, pot_nonbond local
100 … thermo, vg_coulomb, pot_nonbond, f_nonbond, fg_coulomb, use_virial, &
105 … thermo, vg_coulomb, pot_nonbond, f_nonbond, fg_coulomb, use_virial, &
152 REAL(KIND=dp) :: vg_coulomb, pot_nonbond local
291 pot_nonbond = pot_nonbond + pot_nonbond_local
365 REAL(KIND=dp) :: vg_coulomb, pot_nonbond local
616 pot_nonbond = pot_nonbond + pot_nonbond_local
671 cell, particle_set, local_particles, vg_coulomb, pot_nonbond, thermo, & argument
683 REAL(KIND=dp), INTENT(OUT) :: vg_coulomb, pot_nonbond local
[all …]
H A Dfist_force.F83 REAL(KIND=dp) :: pot_nonbond, pot_g, pot_bond component
125 pot_nonbond, pot_opbend, pot_shell, pot_torsion, pot_urey_bradley, vg_coulomb, xdum1, & local
269 pot_nonbond = 0.0_dp
299 pot_nonbond, f_nonbond, pv_nonbond, &
305 pot_nonbond, f_nonbond, pv_nonbond, atprop_env=atprop_env, &
365 local_particles, thermo, vg_coulomb, pot_nonbond, f_nonbond, &
389 … particle_set, local_particles, vg_coulomb, pot_nonbond, thermo%e_neut, &
489 CALL ewald_print(iw2, pot_nonbond, vg_coulomb, thermo%e_self, thermo%e_neut, &
585 thermo%pot = pot_nonbond + pot_bond + pot_bend + pot_torsion + pot_opbend + &
810 CALL mp_sum(pot_nonbond, para_env%group)
[all …]
H A Dewalds.F450 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
464 '[hartree]', '= ', pot_nonbond
H A Dfist_nonbond_force.F83 pot_nonbond, f_nonbond, pv_nonbond, fshell_nonbond, fcore_nonbond, & argument
90 REAL(KIND=dp), INTENT(OUT) :: pot_nonbond local
146 pot_nonbond = 0.0_dp
504 pot_nonbond = pot_nonbond + etot