/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | fist_pol_scf.F | 74 … 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 D | fist_force.F | 83 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 D | ewalds.F | 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 464 '[hartree]', '= ', pot_nonbond
|
H A D | fist_nonbond_force.F | 83 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 D | fist_pol_scf.F | 74 … 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 D | fist_force.F | 83 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 D | ewalds.F | 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 464 '[hartree]', '= ', pot_nonbond
|
H A D | fist_nonbond_force.F | 83 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
|