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Searched refs:pv_g (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dewalds.F147 IF (use_virial) pv_g = 0.0_dp
242 … pv_g(1, 1) = pv_g(1, 1) + factor*(1.0_dp - 2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(1, gpt)*denom)
243 pv_g(1, 2) = pv_g(1, 2) - factor*(2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(2, gpt)*denom)
244 pv_g(1, 3) = pv_g(1, 3) - factor*(2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(3, gpt)*denom)
245 pv_g(2, 1) = pv_g(2, 1) - factor*(2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(1, gpt)*denom)
246 … pv_g(2, 2) = pv_g(2, 2) + factor*(1.0_dp - 2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(2, gpt)*denom)
247 pv_g(2, 3) = pv_g(2, 3) - factor*(2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(3, gpt)*denom)
248 pv_g(3, 1) = pv_g(3, 1) - factor*(2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(1, gpt)*denom)
249 pv_g(3, 2) = pv_g(3, 2) - factor*(2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(2, gpt)*denom)
250 … pv_g(3, 3) = pv_g(3, 3) + factor*(1.0_dp - 2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(3, gpt)*denom)
[all …]
H A Dfist_force.F89 REAL(KIND=dp), DIMENSION(3, 3) :: pv_nonbond, pv_g, pv_bond, pv_ub, & component
131 pv_g, pv_imptors, pv_nonbond, & local
265 pv_g = 0.0_dp
366 fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section, do_ipol)
431 … pv_g, use_virial=use_virial, charges=fist_nonbond_env%charges, &
458 … pv_g, use_virial=use_virial, charges=fist_nonbond_env%charges, &
494 pv_g = 0.0_dp
702 virial%pv_virial = virial%pv_virial + pv_g
843 debug%pv_g = pv_g
847 IF (use_virial) debug%pv_g = pv_g
[all …]
H A Dfist_pol_scf.F75 pv_g, pv_nonbond, mm_section, do_ipol) argument
89 REAL(KIND=dp), DIMENSION(3, 3) :: pv_g, pv_nonbond local
101 pv_g, pv_nonbond, mm_section)
106 pv_g, pv_nonbond, mm_section)
141 … pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section) argument
155 REAL(KIND=dp), DIMENSION(3, 3) :: pv_g, pv_nonbond local
290 pv_local=pv_g, pv_glob=pv_nonbond)
354 … pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section) argument
368 REAL(KIND=dp), DIMENSION(3, 3) :: pv_g, pv_nonbond local
583 pv_local=pv_g, pv_glob=pv_nonbond, efield1=efield1)
[all …]
H A Dpme.F94 fg_coulomb, pv_g, shell_particle_set, core_particle_set, & argument
102 OPTIONAL :: fg_coulomb, pv_g local
344 IF ((use_virial) .AND. (PRESENT(pv_g))) THEN
353 pv_g = h_stress + f_stress
H A Dspme.F91 fg_coulomb, vg_coulomb, pv_g, shell_particle_set, core_particle_set, & argument
100 REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: pv_g local
343 pv_g = h_stress + f_stress
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dewalds.F147 IF (use_virial) pv_g = 0.0_dp
242 … pv_g(1, 1) = pv_g(1, 1) + factor*(1.0_dp - 2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(1, gpt)*denom)
243 pv_g(1, 2) = pv_g(1, 2) - factor*(2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(2, gpt)*denom)
244 pv_g(1, 3) = pv_g(1, 3) - factor*(2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(3, gpt)*denom)
245 pv_g(2, 1) = pv_g(2, 1) - factor*(2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(1, gpt)*denom)
246 … pv_g(2, 2) = pv_g(2, 2) + factor*(1.0_dp - 2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(2, gpt)*denom)
247 pv_g(2, 3) = pv_g(2, 3) - factor*(2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(3, gpt)*denom)
248 pv_g(3, 1) = pv_g(3, 1) - factor*(2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(1, gpt)*denom)
249 pv_g(3, 2) = pv_g(3, 2) - factor*(2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(2, gpt)*denom)
250 … pv_g(3, 3) = pv_g(3, 3) + factor*(1.0_dp - 2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(3, gpt)*denom)
[all …]
H A Dfist_force.F89 REAL(KIND=dp), DIMENSION(3, 3) :: pv_nonbond, pv_g, pv_bond, pv_ub, & component
131 pv_g, pv_imptors, pv_nonbond, & local
265 pv_g = 0.0_dp
366 fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section, do_ipol)
431 … pv_g, use_virial=use_virial, charges=fist_nonbond_env%charges, &
458 … pv_g, use_virial=use_virial, charges=fist_nonbond_env%charges, &
494 pv_g = 0.0_dp
702 virial%pv_virial = virial%pv_virial + pv_g
843 debug%pv_g = pv_g
847 IF (use_virial) debug%pv_g = pv_g
[all …]
H A Dfist_pol_scf.F75 pv_g, pv_nonbond, mm_section, do_ipol) argument
89 REAL(KIND=dp), DIMENSION(3, 3) :: pv_g, pv_nonbond local
101 pv_g, pv_nonbond, mm_section)
106 pv_g, pv_nonbond, mm_section)
141 … pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section) argument
155 REAL(KIND=dp), DIMENSION(3, 3) :: pv_g, pv_nonbond local
290 pv_local=pv_g, pv_glob=pv_nonbond)
354 … pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section) argument
368 REAL(KIND=dp), DIMENSION(3, 3) :: pv_g, pv_nonbond local
583 pv_local=pv_g, pv_glob=pv_nonbond, efield1=efield1)
[all …]
H A Dpme.F94 fg_coulomb, pv_g, shell_particle_set, core_particle_set, & argument
102 OPTIONAL :: fg_coulomb, pv_g local
344 IF ((use_virial) .AND. (PRESENT(pv_g))) THEN
353 pv_g = h_stress + f_stress
H A Dspme.F91 fg_coulomb, vg_coulomb, pv_g, shell_particle_set, core_particle_set, & argument
100 REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: pv_g local
343 pv_g = h_stress + f_stress