subroutine, public pme::pme_evaluate |
( |
type(ewald_environment_type), pointer |
ewald_env, |
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type(ewald_pw_type), pointer |
ewald_pw, |
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type(cell_type), pointer |
box, |
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type(particle_type), dimension(:), pointer |
particle_set, |
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real(kind=dp), intent(out) |
vg_coulomb, |
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real(kind=dp), dimension(:, :), intent(out), optional |
fg_coulomb, |
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real(kind=dp), dimension(:, :), intent(out), optional |
pv_g, |
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type(particle_type), dimension(:), optional, pointer |
shell_particle_set, |
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type(particle_type), dimension(:), optional, pointer |
core_particle_set, |
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real(kind=dp), dimension(:, :), intent(out), optional |
fgshell_coulomb, |
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real(kind=dp), dimension(:, :), intent(out), optional |
fgcore_coulomb, |
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logical, intent(in) |
use_virial, |
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real(kind=dp), dimension(:), optional, pointer |
charges, |
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type(atprop_type), pointer |
atprop |
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) |
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